Structure of PDB 4zp5 Chain A Binding Site BS01

Receptor Information
>4zp5 Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLSSLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVTEDEE
EEIKLEINMLKKYSHHRNIATYYGAFIKKSPPGHDDQLWLVMEFCGAGSI
TDLVKNTKGNTLKEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLTE
NAEVKLVDFGNTFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGITAIE
MAEGAPPLCDMHPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVKNYM
QRPSTEQLLKHPFIRDQPNERQVRIQLKDHIDRT
Ligand information
Ligand ID4QG
InChIInChI=1S/C16H11ClN2O2/c17-13-7-5-10(6-8-13)14-9-19-16(21-14)12-3-1-11(2-4-12)15(18)20/h1-9H,(H2,18,20)
InChIKeyDXIZWXGKFCRUNM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1c2ncc(o2)c3ccc(cc3)Cl)C(=O)N
CACTVS 3.385NC(=O)c1ccc(cc1)c2oc(cn2)c3ccc(Cl)cc3
ACDLabs 12.01c2(cnc(c1ccc(cc1)C(N)=O)o2)c3ccc(cc3)Cl
FormulaC16 H11 Cl N2 O2
Name4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzamide
ChEMBLCHEMBL3752536
DrugBank
ZINCZINC000196200873
PDB chain4zp5 Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zp5 Structure of MAP4K4 complex
Resolution2.29 Å
Binding residue
(original residue number in PDB)		V31 Y36 A52 F107 C108 L160 D171
Binding residue
(residue number reindexed from 1)		V18 Y23 A39 F94 C95 L147 D158
Annotation score1
Binding affinityBindingDB: IC50=>10000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D153 K155 Q157 N158 D171 T191
Catalytic site (residue number reindexed from 1) D140 K142 Q144 N145 D158 T166
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4zp5, PDBe:4zp5, PDBj:4zp5
PDBsum4zp5
PubMed
UniProtO95819|M4K4_HUMAN Mitogen-activated protein kinase kinase kinase kinase 4 (Gene Name=MAP4K4)

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