4FOC - chain A | Anaplastic lymphoma receptor tyrosine kinase
Structure information
PDB:4FOC
PubMed:22734674
Release date:2012-07-11
Resolution:1.7 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:Yes (3.1Å)
 
 
ASP rotation (xDFG.81) :
PHE rotation (xDFG.82) :17°
Activation loop position:-4.4Å
αC-helix position:17.4Å
 
G-rich loop angle:58.5°
G-rich loop distance:17.3Å
G-rich loop rotation:88.5°
2D & 3D views

The orthosteric binding pocket
Binding pocket waters
The following waters were found in the defined clusters:
I1
H-bond protein
I2
H-bond protein
I4
H-bond protein
I5
H-bond protein
Binding pocket sequence
UniprotRGLGHGAFGEVYEVAVKTLDFLMEALIISKFNQNIVRCIGVFILLELMAGGDLKSFLREYLEENHFIHRDIAARNCLLIGDFGMA
Structure:RGLGHGAFGEVYEVAVKTLDFLMEALIISKFNQNIVRCIGVFILLELMAGGDLKSFLREYLEENHFIHRDIAARNCLLIGDFGMA


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: 0UU
Ligand Name: methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl)-1H-benzimidazol-1-yl]cyclohexanecarboxylate

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  • LABELS
  • KLIFS residue #
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  • COLORS
  • Interaction types
  • KLIFS (all res.)
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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 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

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Binding affinities
Ligand not found in ChEMBL.