Structure of PDB 3fzs Chain A Binding Site BS01

Receptor Information
>3fzs Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IAREDVVLNRILGEGFFGEVYEGVYTNHKGEKINVAVKTCKKDCTLDNKE
KFMSEAVIMKNLDHPHIVKLIGIIEEEPTWIIMELYPYGELGHYLERNKN
SLKVLTLVLYSLQICKAMAYLESINCVHRDIAVRNILVASPECVKLGDFG
LPIKWMSPESINFRRFTTASDVWMFAVCMWEILSFGKQPFFWLENKDVIG
VLEKGDRLPKPDLCPPVLYTLMTRCWDYDPSDRPRFTELVCSLSDVYQME
KDIA
Ligand information
Ligand IDB96
InChIInChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
InChIKeyMVCOAUNKQVWQHZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(c4c3cccc4)OCCN5CCOCC5
ACDLabs 10.04O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)Nc5c3c(cccc3)c(OCCN4CCOCC4)cc5
CACTVS 3.341Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C
FormulaC31 H37 N5 O3
Name1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA
ChEMBLCHEMBL103667
DrugBankDB03044
ZINCZINC000024044436
PDB chain3fzs Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fzs Structural characterization of proline-rich tyrosine kinase 2 (PYK2) reveals a unique (DFG-out) conformation and enables inhibitor design.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		E474 M478 V487 M502 L504 E509 L556 G566 D567 F568
Binding residue
(residue number reindexed from 1)		E55 M59 V68 M83 L85 E90 L137 G147 D148 F149
Annotation score1
Binding affinityMOAD: ic50=1.5uM
PDBbind-CN: -logKd/Ki=5.82,IC50=1.5uM
BindingDB: Kd=990nM,IC50=400nM
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 L151
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3fzs, PDBe:3fzs, PDBj:3fzs
PDBsum3fzs
PubMed19244237
UniProtQ14289|FAK2_HUMAN Protein-tyrosine kinase 2-beta (Gene Name=PTK2B)

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