3AOX - chain A (model A) | Anaplastic lymphoma receptor tyrosine kinase
Structure information
PDB: | 3AOX |
PubMed: | 21575866 |
Release date: | 2011-05-25 |
Resolution: | 1.75 Å |
Kinase: | ALK |
Family: | ALK |
Group: | TK |
Species: | HUMAN |
Quality Score: | 6.4 |
Missing Residues: | 4 |
Missing Atoms: | 0 |
DFG conformation: | in |
αC-helix conformation: | in |
Salt bridge KIII.17 and EαC.24: | Yes (2.6Å) |
ASP rotation (xDFG.81) : | 7° |
PHE rotation (xDFG.82) : | 18° |
Activation loop position: | -4.4Å |
αC-helix position: | 17.7Å |
G-rich loop angle: | - |
G-rich loop distance: | - |
G-rich loop rotation: | - |
Other models from this PDB:
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I1
H-bond protein
I4
H-bond ligand
H-bond protein
I11
H-bond protein
Binding pocket sequence
Uniprot | RGLGHGAFGEVYEVAVKTLDFLMEALIISKFNQNIVRCIGVFILLELMAGGDLKSFLREYLEENHFIHRDIAARNCLLIGDFGMA |
Structure: | RGLG____GEVYEVAVKTLDFLMEALIISKFNQNIVRCIGVFILLELMAGGDLKSFLREYLEENHFIHRDIAARNCLLIGDFGMA |
Modified residues
No modified residues identified.
Orthosteric ligand
Ligand HET-code: EMH
Ligand Name: 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
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- LABELS
- KLIFS residue #
- Amino Acid
- None
- COLORS
- Interaction types
- KLIFS (all res.)
- KLIFS (interacting res.)
- None
- OTHER
- Show/hide non-interacting 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 _ _ | 6 _ _ | 7 _ _ | 8 _ _ | 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 | |||||||||||||||
Binding affinities
ChEMBL ID:CHEMBL1738797Bioaffinities: 25 records for 14 kinase(s)
Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
---|---|---|---|---|---|---|
Homo sapiens | ALK tyrosine kinase receptor | 8.3 | 7.7 | 8.7 | pIC50 | 8 |
Homo sapiens | CaM-kinase kinase beta | 4.5 | 4.5 | 4.5 | pKd | 1 |
Homo sapiens | Casein kinase I gamma 2 | 6.3 | 6.3 | 6.3 | pKd | 1 |
Homo sapiens | Dual specificity protein kinase CLK2 | 5.6 | 5.6 | 5.6 | pKd | 1 |
Homo sapiens | Dual specificity protein kinase CLK3 | 5.9 | 5.9 | 5.9 | pKd | 1 |
Homo sapiens | Dual specificty protein kinase CLK1 | 4.5 | 4.5 | 4.5 | pKd | 1 |
Homo sapiens | Ephrin type-A receptor 1 | 6.7 | 6.7 | 6.7 | pKd | 1 |
Homo sapiens | Phosphorylase kinase gamma subunit 2 | 5.8 | 5.8 | 5.8 | pKd | 1 |
Homo sapiens | Proto-oncogene tyrosine-protein kinase ROS | 5.6 | 5.6 | 5.7 | pKi | 2 |
Homo sapiens | Serine/threonine-protein kinase GAK | 6.6 | 6.6 | 6.6 | pKd | 1 |
Homo sapiens | Serine/threonine-protein kinase SRPK1 | 6.7 | 6.7 | 6.7 | pIC50 | 1 |
Homo sapiens | Tyrosine-protein kinase FER | 5.4 | 5.4 | 5.4 | pKd | 1 |
Homo sapiens | Tyrosine-protein kinase receptor RET | 7.4 | 7.4 | 8.3 | pIC50 | 2 |
Homo sapiens | Tyrosine-protein kinase receptor RET | 6.4 | 6.4 | 6.4 | pKd | 1 |
Homo sapiens | Vascular endothelial growth factor receptor 2 | 5.9 | 5.9 | 5.9 | pIC50 | 2 |