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  2YFX - chain A | Anaplastic lymphoma receptor tyrosine kinase
Structure information
PDB:2YFX
PubMed:24432909
Release date:2011-05-04
Resolution:1.7 Å
 
Kinase:ALK
Family:ALK
Group:TK
Species:HUMAN
 
Quality Score:7.2
Missing Residues:2
Missing Atoms:0
DFG conformation:in
αC-helix conformation:in
Salt bridge KIII.17 and EαC.24:No (4.7Å)
 
 
ASP rotation (xDFG.81) :7°
PHE rotation (xDFG.82) :16°
Activation loop position:-4.2Å
αC-helix position:17.3Å
 
G-rich loop angle:-
G-rich loop distance:-
G-rich loop rotation:-
2D & 3D views

The orthosteric binding pocket
Binding pocket waters
The following waters were found in the defined clusters:
I1
H-bond protein
I4
H-bond protein
Binding pocket sequence
UniprotRGLGHGAFGEVYEVAVKTLDFLMEALIISKFNQNIVRCIGVFILLELMAGGDLKSFLREYLEENHFIHRDIAARNCLLIGDFGMA
Structure:RGLG__AFGEVYEVAVKTLDFLMEALIISKFNQNIVRCIGVFILMELMAGGDLKSFLREYLEENHFIHRDIAARNCLLIGDFGMA


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: VGH
Ligand Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine

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  • LABELS
  • KLIFS residue #
  • Amino Acid
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  • COLORS
  • Interaction types
  • KLIFS (all res.)
  • KLIFS (interacting res.)
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  • OTHER
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This ligand targets the following (sub)pockets:
Main pockets
Front

Gate

Back

Subpockets
FP-I

FP-II

BP-I-A

BP-I-B

BP-II-in

BP-II-A-in

BP-II-B-in

BP-II-out

BP-II-B

BP-III

BP-IV

BP-V

Kinase-ligand interactions
■ Hydrophobic ♦ Aromatic face-to-face ♦ Aromatic face-to-edge ▲ H-bond donor ▲ H-bond acceptor ● Ionic positive ● Ionic negative
I g.l II III αC
1 R
1120		2 G
1121		3 L
1122		4 G
1125		5 _
_		6 _
_		7 A
1126		8 F
1127		9 G
1128		10 E
1129		11 V
1130		12 Y
1131		13 E
1132		14 V
1147		15 A
1148		16 V
1149		17 K
1150		18 T
1151		19 L
1152		20 D
1163
■■■■
αC b.l IV
21 F
1164		22 L
1165		23 M
1166		24 E
1167		25 A
1168		26 L
1169		27 I
1170		28 I
1171		29 S
1172		30 K
1173		31 F
1174		32 N
1175		33 Q
1177		34 N
1178		35 I
1179		36 V
1180		37 R
1181		38 C
1182		39 I
1183		40 G
1184
IV V GK hinge linker αD αE
41 V
1185		42 F
1193		43 I
1194		44 L
1195		45 M
1196		46 E
1197		47 L
1198		48 M
1199		49 A
1200		50 G
1201		51 G
1202		52 D
1203		53 L
1204		54 K
1205		55 S
1206		56 F
1207		57 L
1208		58 R
1209		59 E
1210		60 Y
1239
■▲■■▲■■■■
αE VI c.l VII VIII x
61 L
1240		62 E
1241		63 E
1242		64 N
1243		65 H
1244		66 F
1245		67 I
1246		68 H
1247		69 R
1248		70 D
1249		71 I
1250		72 A
1251		73 A
1252		74 R
1253		75 N
1254		76 C
1255		77 L
1256		78 L
1257		79 I
1268		80 G
1269
■■■■
DFG a.l
81 D
1270		82 F
1271		83 G
1272		84 M
1273		85 A
1274
■

Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
Specify the minimum similarity (0.00 no similarity, 1.00 identical)
Binding affinities
ChEMBL ID:CHEMBL601719
Bioaffinities: 368 records for 154 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensActivin receptor type-16.46.46.4pKd1
Homo sapiensActivin receptor type-1B6.16.16.1pKd1
Homo sapiensAdaptor-associated kinase5.65.65.6pKd1
Homo sapiensALK tyrosine kinase receptor5.74.69.3pEC504
Homo sapiensALK tyrosine kinase receptor6.94.59.2pIC5068
Homo sapiensALK tyrosine kinase receptor8.58.48.5pKd3
Homo sapiensALK tyrosine kinase receptor8.18.19.1pKi5
Mus musculusALK tyrosine kinase receptor7.17.17.1pIC501
Homo sapiensAMP-activated protein kinase, alpha-1 subunit5.65.65.6pKd1
Homo sapiensAnkyrin repeat and protein kinase domain-containing protein 16.16.16.1pKd1
Homo sapiensBMP-2-inducible protein kinase6.16.16.1pKd1
Homo sapiensBone morphogenetic protein receptor type-1B6.66.66.6pKd1
Homo sapiensBreakpoint cluster region protein5.65.65.6pKd2
Homo sapiensCaM-kinase kinase beta5.85.85.8pKd1
Homo sapiensCyclin-dependent kinase 76.56.56.5pKd1
Homo sapiensCyclin-dependent kinase-like 25.75.75.7pKd1
Homo sapiensDual serine/threonine and tyrosine protein kinase6.46.46.4pKd1
Homo sapiensDual specificity mitogen-activated protein kinase kinase 35.55.55.5pKd1
Homo sapiensDual specificity testis-specific protein kinase 16.46.46.4pKd1
Homo sapiensDual-specificity tyrosine-phosphorylation regulated kinase 25.45.45.4pKd1
Homo sapiensEphrin type-A receptor 16.96.96.9pKd1
Homo sapiensEphrin type-A receptor 25.95.97pKd2
Homo sapiensEphrin type-A receptor 36.26.26.2pKd1
Homo sapiensEphrin type-A receptor 46.46.46.4pKd1
Homo sapiensEphrin type-A receptor 5666pKd1
Homo sapiensEphrin type-A receptor 67.27.27.2pKd1
Homo sapiensEphrin type-A receptor 76.36.36.3pKd1
Homo sapiensEphrin type-A receptor 86.66.66.6pKd1
Homo sapiensEphrin type-B receptor 16.96.96.9pKd1
Homo sapiensEphrin type-B receptor 46.26.26.2pKd1
Homo sapiensEphrin type-B receptor 66.36.38.2pKd2
Homo sapiensEpidermal growth factor receptor erbB16.26.26.2pIC501
Homo sapiensEpidermal growth factor receptor erbB15.65.65.6pKd2
Homo sapiensEpithelial discoidin domain-containing receptor 16.36.36.3pKd1
Homo sapiensFibroblast growth factor receptor 35.55.55.6pKd2
Homo sapiensFocal adhesion kinase 16.26.26.5pKd2
Homo sapiensG protein-coupled receptor kinase 45.45.45.4pKd1
Homo sapiensHepatocyte growth factor receptor8.57.79.3pIC5027
Homo sapiensHepatocyte growth factor receptor8.78.19.7pKd6
Homo sapiensHepatocyte growth factor receptor8.78.48.7pKi3
Homo sapiensHomeodomain-interacting protein kinase 45.45.45.4pKd1
Homo sapiensInhibitor of nuclear factor kappa B kinase beta subunit5.35.35.3pKd1
Homo sapiensInhibitor of nuclear factor kappa B kinase epsilon subunit5.65.66.2pKd2
Homo sapiensInsulin-like growth factor I receptor6.86.86.8pIC501
Homo sapiensInsulin-like growth factor I receptor6.16.16.1pKd1
Homo sapiensInsulin receptor6.25.57pIC505
Homo sapiensInsulin receptor6.56.56.5pKd1
Homo sapiensInsulin receptor-related protein6.26.26.2pKd1
Homo sapiensInterferon-induced, double-stranded RNA-activated protein kinase666pKd1
Homo sapiensInterleukin-1 receptor-associated kinase 15.45.47.3pKd2
Homo sapiensInterleukin-1 receptor-associated kinase 36.26.27.5pKd2
Homo sapiensInterleukin-1 receptor-associated kinase 45.45.45.4pKd1
Homo sapiensLeukocyte tyrosine kinase receptor7.97.97.9pKd1
Homo sapiensLIM domain kinase 15.75.76.1pKd2
Homo sapiensLIM domain kinase 25.45.46.2pKd2
Homo sapiensMacrophage colony stimulating factor receptor6.76.76.7pKd1
Homo sapiensMacrophage-stimulating protein receptor6.56.56.7pIC502
Homo sapiensMacrophage-stimulating protein receptor7.17.17.6pKd2
Mus musculusMacrophage-stimulating protein receptor7.17.17.1pIC501
Homo sapiensMisshapen-like kinase 15.45.45.4pKd1
Homo sapiensMitogen-activated protein kinase 76.36.36.3pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase 15.75.76pKd2
Homo sapiensMitogen-activated protein kinase kinase kinase 126.86.86.8pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase 136.66.66.6pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase 155.65.65.6pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase 27.17.17.1pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase 3777pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase 75.85.85.8pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase kinase 15.75.77.4pKd2
Homo sapiensMitogen-activated protein kinase kinase kinase kinase 26.76.77.1pKd2
Homo sapiensMitogen-activated protein kinase kinase kinase kinase 35.65.67.1pKd2
Homo sapiensMitogen-activated protein kinase kinase kinase kinase 5667.1pKd2
Homo sapiensMixed lineage kinase domain-like protein6.76.76.7pKd1
Homo sapiensMuscle, skeletal receptor tyrosine protein kinase6.66.66.6pKd1
Homo sapiensMyotonin-protein kinase5.95.95.9pKd1
Homo sapiensNerve growth factor receptor Trk-A6.26.26.2pIC501
Homo sapiensNerve growth factor receptor Trk-A777pKd1
Homo sapiensNeurotrophic tyrosine kinase receptor type 26.46.48.7pIC502
Homo sapiensNeurotrophic tyrosine kinase receptor type 27.47.47.4pKd1
Homo sapiensNon-receptor tyrosine-protein kinase TNK16.56.56.5pKd1
Homo sapiensNT-3 growth factor receptor7.17.17.1pKd1
Homo sapiensNUAK family SNF1-like kinase 26.96.96.9pKd1
Homo sapiensPeripheral plasma membrane protein CASK6.96.96.9pKd1
Homo sapiensPhosphatidylinositol-4-phosphate 5-kinase type-1 alpha5.55.55.5pKd1
Homo sapiensPITSLRE serine/threonine-protein kinase CDC2L16.16.16.1pKd1
Homo sapiensPITSLRE serine/threonine-protein kinase CDC2L26.46.46.4pKd1
Homo sapiensProtein kinase C mu666pKd1
Homo sapiensProtein kinase C nu6.16.16.3pKd2
Homo sapiensProtein tyrosine kinase 2 beta6.76.76.7pKd1
Homo sapiensProto-oncogene tyrosine-protein kinase MER8.48.48.4pKd1
Homo sapiensProto-oncogene tyrosine-protein kinase ROS85.29.2pIC5010
Homo sapiensProto-oncogene tyrosine-protein kinase ROS8.48.48.4pKd1
Homo sapiensProto-oncogene tyrosine-protein kinase ROS8.26.59.2pKi3
Homo sapiensPutative uncharacterized serine/threonine-protein kinase SgK1106.66.66.6pKd1
Homo sapiensReceptor-interacting serine/threonine-protein kinase 15.85.85.9pKd2
Homo sapiensReceptor-interacting serine/threonine-protein kinase 35.25.25.2pKd1
Homo sapiensReceptor-interacting serine/threonine-protein kinase 45.75.75.7pKd1
Homo sapiensRho-associated protein kinase 15.45.45.4pKd1
Homo sapiensRho-associated protein kinase 25.55.55.5pKd1
Homo sapiensRibosomal protein S6 kinase 16.26.26.2pKd1
Homo sapiensSerine/threonine-protein kinase 105.65.67.4pKd2
Homo sapiensSerine/threonine-protein kinase 25.95.97.8pKd2
Homo sapiensSerine/threonine-protein kinase 356.26.26.2pKd1
Homo sapiensSerine/threonine-protein kinase Aurora-A6.66.37.1pKd3
Homo sapiensSerine/threonine-protein kinase Aurora-B5.95.97.1pKd2
Homo sapiensSerine/threonine-protein kinase Aurora-C5.45.45.4pKd1
Homo sapiensSerine/threonine-protein kinase D25.25.25.2pKd1
Homo sapiensSerine/threonine-protein kinase DCLK16.56.56.5pKd1
Homo sapiensSerine/threonine-protein kinase DCLK26.46.46.4pKd1
Homo sapiensSerine/threonine-protein kinase MST16.26.26.2pKd1
Homo sapiensSerine/threonine-protein kinase MST2666pKd1
Homo sapiensSerine/threonine-protein kinase MST45.65.65.6pKd1
Homo sapiensSerine/threonine-protein kinase NEK75.25.25.2pKd1
Homo sapiensSerine/threonine-protein kinase NEK96.16.16.1pKd1
Homo sapiensSerine/threonine-protein kinase NIM15.35.35.3pKd1
Homo sapiensSerine/threonine-protein kinase PLK47.27.27.2pKd1
Homo sapiensSerine/threonine-protein kinase RIO15.25.25.2pKd1
Homo sapiensSerine/threonine-protein kinase RIO35.45.45.4pKd1
Homo sapiensSerine/threonine-protein kinase RIPK26.16.16.1pKd1
Homo sapiensSerine/threonine-protein kinase SBK15.95.95.9pKd1
Homo sapiensSerine/threonine-protein kinase SIK26.76.76.7pKd1
Homo sapiensSerine/threonine-protein kinase SRPK15.85.85.8pKd1
Homo sapiensSerine/threonine-protein kinase SRPK35.15.15.1pKd1
Homo sapiensSerine/threonine-protein kinase TAO15.95.95.9pKd1
Homo sapiensSerine/threonine-protein kinase TAO26.16.16.1pKd1
Homo sapiensSerine/threonine-protein kinase TAO36.36.36.3pKd1
Homo sapiensSerine/threonine-protein kinase TBK16.26.26.2pKd1
Homo sapiensSerine/threonine-protein kinase TNNI3K777pKd1
Homo sapiensSerine/threonine-protein kinase ULK1666pKd1
Homo sapiensSerine/threonine-protein kinase ULK25.85.85.8pKd1
Homo sapiensSerine/threonine-protein kinase ULK35.25.25.2pKd1
Homo sapiensSPS1/STE20-related protein kinase YSK4666pKd1
Homo sapiensStem cell growth factor receptor5.45.46.1pKd2
Homo sapiensTGF-beta receptor type I5.55.56pKd2
Homo sapiensTyrosine kinase non-receptor protein 26.16.16.1pKd1
Homo sapiensTyrosine-protein kinase ABL5.95.97.6pIC502
Homo sapiensTyrosine-protein kinase ABL75.58pKd16
Mus musculusTyrosine-protein kinase ABL5.95.95.9pIC501
Homo sapiensTyrosine-protein kinase ABL26.36.36.4pKd2
Homo sapiensTyrosine-protein kinase BLK777pKd1
Homo sapiensTyrosine-protein kinase BMX5.45.45.4pKd1
Homo sapiensTyrosine-protein kinase BTK5.15.15.1pKd1
Homo sapiensTyrosine-protein kinase FER6.66.66.6pKd1
Homo sapiensTyrosine-protein kinase FES6.46.46.4pKd1
Homo sapiensTyrosine-protein kinase FGR6.26.26.2pKd1
Homo sapiensTyrosine-protein kinase FRK5.55.55.5pKd1
Homo sapiensTyrosine-protein kinase FYN5.95.95.9pKd1
Homo sapiensTyrosine-protein kinase ITK/TSK5.75.75.7pKd1
Homo sapiensTyrosine-protein kinase JAK16.36.36.3pIC502
Homo sapiensTyrosine-protein kinase JAK16.56.56.5pKd2
Homo sapiensTyrosine-protein kinase JAK27.67.67.6pIC502
Homo sapiensTyrosine-protein kinase JAK26.56.58pKd4
Homo sapiensTyrosine-protein kinase JAK35.95.95.9pIC502
Homo sapiensTyrosine-protein kinase JAK36.76.76.7pKd2
Homo sapiensTyrosine-protein kinase LCK5.65.65.6pIC502
Homo sapiensTyrosine-protein kinase LCK5.95.97.5pKd2
Homo sapiensTyrosine-protein kinase Lyn666pKd1
Homo sapiensTyrosine-protein kinase receptor FLT36.15.56.7pKd7
Homo sapiensTyrosine-protein kinase receptor RET5.75.75.9pKd2
Homo sapiensTyrosine-protein kinase receptor Tie-1777pKd1
Homo sapiensTyrosine-protein kinase receptor TYRO36.16.16.1pKd1
Homo sapiensTyrosine-protein kinase receptor UFO6.56.56.5pIC503
Homo sapiensTyrosine-protein kinase receptor UFO8.18.18.1pKd1
Homo sapiensTyrosine-protein kinase SRC6.36.36.3pKd1
Homo sapiensTyrosine-protein kinase SYK5.65.65.6pKd1
Homo sapiensTyrosine-protein kinase TIE-26.46.48.3pIC502
Homo sapiensTyrosine-protein kinase TIE-26.66.66.6pKd1
Mus musculusTyrosine-protein kinase TIE-26.46.46.4pIC501
Homo sapiensTyrosine-protein kinase TXK6.16.16.1pKd1
Homo sapiensTyrosine-protein kinase TYK25.95.95.9pIC502
Homo sapiensTyrosine-protein kinase TYK25.75.76.7pKd4
Homo sapiensTyrosine-protein kinase YES6.16.16.1pKd1
Homo sapiensTyrosine-protein kinase ZAP-705.45.45.4pKd1
Homo sapiensUncharacterized aarF domain-containing protein kinase 4666pKd1
Homo sapiensVascular endothelial growth factor receptor 15.65.65.6pKd1
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