Structure of PDB 2c0i Chain B Binding Site BS01

Receptor Information
>2c0i Chain B (length=434) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIIVVALYDYEAIHHEDLSFQKGDQMVVLEESGEWWKARSLATRKEGYIP
SNYVARVDSLETEEWFFKGISRKDAERQLLAPGNMLGSFMIRDSETTKGS
YSLSVRDYDPRQGDTVKHYKIRTLDNGGFYISPRSTFSTLQELVDHYKKG
NDGLCQKLSVPCMSSKPQKPWEKDAWEIPRESLKLEKKLGAGQFGEVWMA
TYNKHTKVAVKTMKPGSMSVEAFLAEANVMKTLQHDKLVKLHAVVTKEPI
YIITEFMAKGSLLDFLKSDEGSKQPLPKLIDFSAQIAEGMAFIEQRNYIH
RDLRAANILVSASLVCKIADFGLARVIPIKWTAPEAINFGSFTIKSDVWS
FGILLMEIVTYGRIPYPGMSNPEVIRALERGYRMPRPENCPEELYNIMMR
CWKNRPEERPTFEYIQSVLDDFYTATESQYEEIP
Ligand information
Ligand IDL1G
InChIInChI=1S/C33H39N9O2/c1-39-14-16-41(17-15-39)23-9-11-24(12-10-23)42-32-29(31(34)35-20-36-32)30(38-42)22-8-13-25(28(19-22)44-3)37-33(43)27-18-21-6-4-5-7-26(21)40(27)2/h4-8,13,18-20,23-24H,9-12,14-17H2,1-3H3,(H,37,43)(H2,34,35,36)/t23-,24-
InChIKeySTVKLDUINKMZFE-RQNOJGIXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1c2ccccc2cc1C(=O)Nc3ccc(cc3OC)c4c5c(ncnc5n(n4)C6CCC(CC6)N7CCN(CC7)C)N
CACTVS 3.341COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn([CH]5CC[CH](CC5)N6CCN(C)CC6)c7ncnc(N)c47
ACDLabs 10.04O=C(c2cc1ccccc1n2C)Nc3ccc(cc3OC)c5nn(c4ncnc(N)c45)C7CCC(N6CCN(CC6)C)CC7
CACTVS 3.341COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn([C@H]5CC[C@@H](CC5)N6CCN(C)CC6)c7ncnc(N)c47
FormulaC33 H39 N9 O2
NameN-(4-{4-AMINO-1-[4-(4-METHYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE
ChEMBLCHEMBL314627
DrugBank
ZINC
PDB chain2c0i Chain B Residue 1506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2c0i Discovery of A-770041, a Src-Family Selective Orally Active Lck Inhibitor that Prevents Organ Allograft Rejection.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L247 V255 A267 V268 K269 I310 T312 F314 M315 D322 L367 A377 D378 F379 L381
Binding residue
(residue number reindexed from 1)		L189 V197 A209 V210 K211 I252 T254 F256 M257 D264 L309 A319 D320 F321 L323
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D360 R362 A364 N365 D378
Catalytic site (residue number reindexed from 1) D302 R304 A306 N307 D320
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2c0i, PDBe:2c0i, PDBj:2c0i
PDBsum2c0i
PubMed16216497
UniProtP08631|HCK_HUMAN Tyrosine-protein kinase HCK (Gene Name=HCK)

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