Structure of PDB 4h1m Chain A Binding Site BS01

Receptor Information
>4h1m Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IAREDVVLNRILGEGFFGEVYEGVYTNHKGEKINVAVKTCKKDCTLDNKE
KFMSEAVIMKNLDHPHIVKLIGIIEEEPTWIIMELYPYGELGHYLERNKN
SLKVLTLVLYSLQICKAMAYLESINCVHRDIAVRNILVASPECVKLGDFG
LSLPIKWMSPESINFRRFTTASDVWMFAVCMWEILSFGKQPFFWLENKDV
IGVLEKGDRLPKPDLCPPVLYTLMTRCWDYDPSDRPRFTELVCSLSDVYQ
MEKDIA
Ligand information
Ligand ID0YJ
InChIInChI=1S/C27H32N6O2/c1-16(2)28-25(34)21-14-18-8-7-9-20(24(18)29-21)30-26(35)31-23-15-22(27(4,5)6)32-33(23)19-12-10-17(3)11-13-19/h7-16,29H,1-6H3,(H,28,34)(H2,30,31,35)
InChIKeyWGABQSVUYBMTBW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc4c3[nH]c(c4)C(=O)NC(C)C
ACDLabs 12.01O=C(NC(C)C)c2cc1cccc(c1n2)NC(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C
CACTVS 3.370CC(C)NC(=O)c1[nH]c2c(NC(=O)Nc3cc(nn3c4ccc(C)cc4)C(C)(C)C)cccc2c1
FormulaC27 H32 N6 O2
Name7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide
ChEMBLCHEMBL2207427
DrugBank
ZINCZINC000095562621
PDB chain4h1m Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4h1m Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		G432 V439 K457 E474 M478 V487 M502 G566 D567 F568
Binding residue
(residue number reindexed from 1)		G13 V20 K38 E55 M59 V68 M83 G147 D148 F149
Annotation score1
Binding affinityMOAD: ic50=78nM
PDBbind-CN: -logKd/Ki=7.11,IC50=78nM
BindingDB: IC50=78nM
Enzymatic activity
Catalytic site (original residue number in PDB) D549 A551 R553 N554 D567 L587
Catalytic site (residue number reindexed from 1) D130 A132 R134 N135 D148 L153
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:4h1m, PDBe:4h1m, PDBj:4h1m
PDBsum4h1m
PubMed23153798
UniProtQ14289|FAK2_HUMAN Protein-tyrosine kinase 2-beta (Gene Name=PTK2B)

[Back to BioLiP]