Structure of PDB 4fod Chain A Binding Site BS01

Receptor Information
>4fod Chain A (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSTIMTDYNPNYSFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQ
VSSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSL
PRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYL
EENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRACAMLPVKWMP
PEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGR
MDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTAL
PIEYGPLV
Ligand information
Ligand ID0UV
InChIInChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+
InChIKeyWSTUJEXAPHIEIM-FEGDYQJNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)NC(=O)C1CCC(CC1)N2c3cc(ccc3NC2=NC(=O)c4ccc(cc4)F)CN5CCC(CC5)C(C)(C)O
CACTVS 3.370CC(C)NC(=O)[CH]1CC[CH](CC1)N2C(Nc3ccc(CN4CC[CH](CC4)C(C)(C)O)cc23)=NC(=O)c5ccc(F)cc5
CACTVS 3.370CC(C)NC(=O)[C@H]1CC[C@H](CC1)N2C(Nc3ccc(CN4CC[C@H](CC4)C(C)(C)O)cc23)=NC(=O)c5ccc(F)cc5
OpenEye OEToolkits 1.7.6CC(C)NC(=O)C1CCC(CC1)N\2c3cc(ccc3N/C2=N\C(=O)c4ccc(cc4)F)CN5CCC(CC5)C(C)(C)O
ACDLabs 12.01Fc1ccc(cc1)C(=O)\N=C3/Nc2ccc(cc2N3C4CCC(C(=O)NC(C)C)CC4)CN5CCC(CC5)C(O)(C)C
FormulaC33 H44 F N5 O3
Name4-fluoro-N-{(2E)-6-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-1-[cis-4-(propan-2-ylcarbamoyl)cyclohexyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}benzamide
ChEMBLCHEMBL2172308
DrugBank
ZINC
PDB chain4fod Chain A Residue 1501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fod The Discovery and Optimization of a Novel Class of Potent, Selective, and Orally Bioavailable Anaplastic Lymphoma Kinase (ALK) Inhibitors with Potential Utility for the Treatment of Cancer.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L1122 H1124 A1148 L1196 E1197 M1199 A1200 G1201 G1202 E1210 L1256
Binding residue
(residue number reindexed from 1)		L38 H40 A58 L106 E107 M109 A110 G111 G112 E120 L166
Annotation score1
Binding affinityMOAD: ic50=0.0012uM
PDBbind-CN: -logKd/Ki=8.92,IC50=1.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 A1251 R1253 N1254 D1270 R1279
Catalytic site (residue number reindexed from 1) D159 A161 R163 N164 D180 R189
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0004714 transmembrane receptor protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007169 cell surface receptor protein tyrosine kinase signaling pathway
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4fod, PDBe:4fod, PDBj:4fod
PDBsum4fod
PubMed22734674
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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