Structure of PDB 3h3c Chain A Binding Site BS01

Receptor Information
>3h3c 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]
PQYGIAREDVVLNRILGEGFFGEVYEGVYTNHKGEKINVAVKTCKKDCTL
DNKEKFMSEAVIMKNLDHPHIVKLIGIIEEEPTWIIMELYPYGELGHYLE
RNKNSLKVLTLVLYSLQICKAMAYLESINCVHRDIAVRNILVASPECVKL
GDFGLTRLPIKWMSPESINFRRFTTASDVWMFAVCMWEILSFGKQPFFWL
ENKDVIGVLEKGDRLPKPDLCPPVLYTLMTRCWDYDPSDRPRFTELVCSL
SDVYQMEKDIAME
Ligand information
Ligand IDP1E
InChIInChI=1S/C19H25F3N6O2S/c1-23-31(29,30)13-9-7-12(8-10-13)25-18-24-11-14(19(20,21)22)17(27-18)26-15-5-4-6-16(15)28(2)3/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/t15-,16-/m1/s1
InChIKeyCAUFYHKGKDJMQG-HZPDHXFCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN[S](=O)(=O)c1ccc(Nc2ncc(c(N[C@@H]3CCC[C@H]3N(C)C)n2)C(F)(F)F)cc1
ACDLabs 10.04O=S(=O)(NC)c1ccc(cc1)Nc2nc(c(cn2)C(F)(F)F)NC3CCCC3N(C)C
OpenEye OEToolkits 1.5.0CNS(=O)(=O)c1ccc(cc1)Nc2ncc(c(n2)NC3CCCC3N(C)C)C(F)(F)F
OpenEye OEToolkits 1.5.0CNS(=O)(=O)c1ccc(cc1)Nc2ncc(c(n2)N[C@@H]3CCC[C@H]3N(C)C)C(F)(F)F
CACTVS 3.341CN[S](=O)(=O)c1ccc(Nc2ncc(c(N[CH]3CCC[CH]3N(C)C)n2)C(F)(F)F)cc1
FormulaC19 H25 F3 N6 O2 S
Name4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide
ChEMBLCHEMBL509485
DrugBankDB08341
ZINCZINC000040847257
PDB chain3h3c Chain A Residue 999 [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]
PDB3h3c Sulfoximine-substituted trifluoromethylpyrimidine analogs as inhibitors of proline-rich tyrosine kinase 2 (PYK2) show reduced hERG activity.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L431 L504 Y505 G508 E509 L556
Binding residue
(residue number reindexed from 1)		L16 L89 Y90 G93 E94 L141
Annotation score1
Binding affinityMOAD: ic50=140nM
PDBbind-CN: -logKd/Ki=6.85,IC50=140nM
BindingDB: IC50=88nM
Enzymatic activity
Catalytic site (original residue number in PDB) D549 A551 R553 N554 D567 L587
Catalytic site (residue number reindexed from 1) D134 A136 R138 N139 D152 L158
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:3h3c, PDBe:3h3c, PDBj:3h3c
PDBsum3h3c
PubMed19428251
UniProtQ14289|FAK2_HUMAN Protein-tyrosine kinase 2-beta (Gene Name=PTK2B)

[Back to BioLiP]