Structure of PDB 4h1j Chain A Binding Site BS01

Receptor Information
>4h1j Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIAREDVVLNRILGEGFFGEVYEGVYTNHKGEKINVAVKTCKKDCTLDNK
EKFMSEAVIMKNLDHPHIVKLIGIIEEEPTWIIMELYPYGELGHYLERNK
NSLKVLTLVLYSLQICKAMAYLESINCVHRDIAVRNILVASPECVKLGDF
GLSRDEVTRLPIKWMSPESINFRRFTTASDVWMFAVCMWEILSFGKQPFF
WLENKDVIGVLEKGDRLPKPDLCPPVLYTLMTRCWDYDPSDRPRFTELVC
SLSDVYQMEKDIA
Ligand information
Ligand ID0YH
InChIInChI=1S/C26H30N6O2/c1-16-7-9-18(10-8-16)32-24(15-22(31-32)26(3,4)5)28-25(33)27-23-14-21(29-30-23)20-12-11-19(34-6)13-17(20)2/h7-15H,1-6H3,(H3,27,28,29,30,33)
InChIKeyLATBWIWKSPOPNK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)Nc3cc(nn3)c4c(cc(OC)cc4)C
CACTVS 3.370COc1ccc(c(C)c1)c2cc([nH]n2)NC(=O)Nc3cc(nn3c4ccc(C)cc4)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cc(n[nH]3)c4ccc(cc4C)OC
FormulaC26 H30 N6 O2
Name1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea
ChEMBLCHEMBL2207431
DrugBank
ZINCZINC000095561879
PDB chain4h1j 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]
PDB4h1j Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K457 E474 M478 L504 Y505 L556 G566 D567 F568 R572
Binding residue
(residue number reindexed from 1)		K39 E56 M60 L86 Y87 L138 G148 D149 F150 R154
Annotation score1
Binding affinityMOAD: ic50=1200nM
PDBbind-CN: -logKd/Ki=5.92,IC50=1200nM
BindingDB: IC50=1200nM
Enzymatic activity
Catalytic site (original residue number in PDB) D549 A551 R553 N554 D567 L587
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149 L160
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:4h1j, PDBe:4h1j, PDBj:4h1j
PDBsum4h1j
PubMed23153798
UniProtQ14289|FAK2_HUMAN Protein-tyrosine kinase 2-beta (Gene Name=PTK2B)

[Back to BioLiP]