Structure of PDB 2c0t Chain B Binding Site BS01

Receptor Information
>2c0t Chain B (length=430) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIIVVALYDYEAIHHEDLSFQKGDQMVVLEESGEWWKARSLATRKEGYIP
SNYVARVDSLETEEWFFKGISRKDAERQLLAPGNMLGSFMIRDSETTKGS
YSLSVRDYDPRQGDTVKHYKIRTGFYISPRSTFSTLQELVDHYKKGNDGL
CQKLSVPCMSSKPQKPWEKDAWEIPRESLKLEKKLGAGQFGEVWMATYNK
HTKVAVKTMKPGSMSVEAFLAEANVMKTLQHDKLVKLHAVVTKEPIYIIT
EFMAKGSLLDFLKSDEGSKQPLPKLIDFSAQIAEGMAFIEQRNYIHRDLR
AANILVSASLVCKIADFGLARVIPIKWTAPEAINFGSFTIKSDVWSFGIL
LMEIVTYGRIPYPGMSNPEVIRALERGYRMPRPENCPEELYNIMMRCWKN
RPEERPTFEYIQSVLDDFYTATESQYEEIP
Ligand information
Ligand IDL3G
InChIInChI=1S/C32H36N8O3/c1-38-25-6-4-3-5-20(25)17-26(38)32(41)36-24-8-7-21(18-27(24)42-2)29-28-30(33)34-19-35-31(28)40(37-29)23-9-13-39(14-10-23)22-11-15-43-16-12-22/h3-8,17-19,22-23H,9-16H2,1-2H3,(H,36,41)(H2,33,34,35)
InChIKeyCMFPSTWYLODPNE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1c2ccccc2cc1C(=O)Nc3ccc(cc3OC)c4c5c(ncnc5n(n4)C6CCN(CC6)C7CCOCC7)N
CACTVS 3.341COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn(C5CCN(CC5)C6CCOCC6)c7ncnc(N)c47
ACDLabs 10.04O=C(c2cc1ccccc1n2C)Nc3ccc(cc3OC)c5nn(c4ncnc(N)c45)C7CCN(C6CCOCC6)CC7
FormulaC32 H36 N8 O3
NameN-(4-{4-AMINO-1-[1-(TETRAHYDRO-2H-PYRAN-4-YL)PIPERIDIN-4-YL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE
ChEMBLCHEMBL381203
DrugBank
ZINCZINC000016051846
PDB chain2c0t Chain B Residue 1506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2c0t Discovery of A-770041, a Src-Family Selective Orally Active Lck Inhibitor that Prevents Organ Allograft Rejection.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		L247 V255 A267 V268 K269 M288 T312 F314 M315 D322 L367 A377 D378 F379
Binding residue
(residue number reindexed from 1)		L185 V193 A205 V206 K207 M226 T250 F252 M253 D260 L305 A315 D316 F317
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D360 R362 A364 N365 D378
Catalytic site (residue number reindexed from 1) D298 R300 A302 N303 D316
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:2c0t, PDBe:2c0t, PDBj:2c0t
PDBsum2c0t
PubMed16216497
UniProtP08631|HCK_HUMAN Tyrosine-protein kinase HCK (Gene Name=HCK)

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