5AA9 - chain A (model A) | Anaplastic lymphoma receptor tyrosine kinase
Structure information
PDB:5AA9
PubMed:26698910
Release date:2016-06-08
Resolution:1.93 Å
 
Kinase:ALK
Family:ALK
Group:TK
Species:HUMAN
 
Quality Score:8
Missing Residues:0
Missing Atoms:0
DFG conformation:in
αC-helix conformation:in
Salt bridge KIII.17 and EαC.24:No (4.5Å)
 
 
ASP rotation (xDFG.81) :
PHE rotation (xDFG.82) :18°
Activation loop position:-4.4Å
αC-helix position:17.1Å
 
G-rich loop angle:62°
G-rich loop distance:18.7Å
G-rich loop rotation:51.5°
Other models from this PDB:
2D & 3D views

The orthosteric binding pocket
Binding pocket waters
The following waters were found in the defined clusters:
I1
H-bond ligand
H-bond protein
I4
H-bond protein
I5
H-bond protein
I11
H-bond protein
Binding pocket sequence
UniprotRGLGHGAFGEVYEVAVKTLDFLMEALIISKFNQNIVRCIGVFILLELMAGGDLKSFLREYLEENHFIHRDIAARNCLLIGDFGMA
Structure:RGLGHGAFGEVYEVAVKTLDFLMEALIISKFNQNIVRCIGVFILLEFMAGGDLKSFLREYLEENHFIHRDIAARNCLLIGDFGMA


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: 5P8
Ligand Name: (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile

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  • KLIFS residue #
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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
1123
5 H
1124
6 G
1125
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 L
1196
46 E
1197
47 F
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
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Binding affinities
ChEMBL ID:CHEMBL3286830
Bioaffinities: 26 records for 12 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensALK tyrosine kinase receptor8.17.19.7pIC509
Homo sapiensALK tyrosine kinase receptor9.28.19.2pKi4
Homo sapiensFocal adhesion kinase 17.87.87.8pIC501
Homo sapiensLeukocyte tyrosine kinase receptor8.68.68.6pIC501
Homo sapiensNerve growth factor receptor Trk-A7.67.67.6pIC501
Homo sapiensNeurotrophic tyrosine kinase receptor type 27.67.67.6pKi2
Homo sapiensNT-3 growth factor receptor7.37.37.3pIC501
Homo sapiensProtein tyrosine kinase 2 beta7.97.97.9pIC501
Homo sapiensProto-oncogene tyrosine-protein kinase ROS7.97.910pKi2
Homo sapiensTyrosine kinase non-receptor protein 27.87.87.8pIC501
Homo sapiensTyrosine-protein kinase FER8.58.58.5pIC501
Homo sapiensTyrosine-protein kinase FES8.28.28.2pIC501
Homo sapiensTyrosine-protein kinase FRK7.37.37.3pIC501