Structure of PDB 4zk5 Chain A Binding Site BS02

Receptor Information
>4zk5 Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVTEDEEEEI
KLEINMLKKYSHHRNIATYYGAFIKKSPPGHDDQLWLVMEFCGAGSITDL
VKNTKGNTLKEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLTENAE
VKLVDFGVSANTFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGITAIE
MAEGAPPLCDMHPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVKNYM
QRPSTEQLLKHPFIRDQPNERQVRIQLKDHIDRTRK
Ligand information
Ligand ID4P4
InChIInChI=1S/C22H20FN5O2/c23-14-3-1-2-13(8-14)18-7-6-16-17(9-25-20(24)19(16)27-18)21(29)26-15-10-28(11-15)22(30)12-4-5-12/h1-3,6-9,12,15H,4-5,10-11H2,(H2,24,25)(H,26,29)
InChIKeyFYXCIBJXJYBWPX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncc(C(=O)NC2CN(C2)C(=O)C3CC3)c4ccc(nc14)c5cccc(F)c5
ACDLabs 12.01c1c(F)cccc1c5nc2c(c(cnc2N)C(NC4CN(C(=O)C3CC3)C4)=O)cc5
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)c2ccc3c(cnc(c3n2)N)C(=O)NC4CN(C4)C(=O)C5CC5
FormulaC22 H20 F N5 O2
Name8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide;
GNE-495
ChEMBLCHEMBL3623138
DrugBank
ZINCZINC000144770252
PDB chain4zk5 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zk5 Structure-Based Design of GNE-495, a Potent and Selective MAP4K4 Inhibitor with Efficacy in Retinal Angiogenesis.
Resolution2.89 Å
Binding residue
(original residue number in PDB)		V31 Y36 V39 K41 A52 K54 M105 F107 C108 G109 G111 L160 V170 D171
Binding residue
(residue number reindexed from 1)		V15 Y20 V23 K25 A36 K38 M89 F91 C92 G93 G95 L144 V154 D155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.43,IC50=3.7nM
BindingDB: IC50=3.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D153 K155 Q157 N158 D171 T191
Catalytic site (residue number reindexed from 1) D137 K139 Q141 N142 D155 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

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Molecular Function
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Biological Process
External links
PDB RCSB:4zk5, PDBe:4zk5, PDBj:4zk5
PDBsum4zk5
PubMed26288693
UniProtO95819|M4K4_HUMAN Mitogen-activated protein kinase kinase kinase kinase 4 (Gene Name=MAP4K4)

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