Structure of PDB 4u44 Chain A Binding Site BS01

Receptor Information
>4u44 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]
DIDLSSLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVTED
EEEEIKLEINMLKKYSHHRNIATYYGAFIKKSHDDQLWLVMEFCGAGSIT
DLVKNTKGNTLKEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLTEN
AEVKLVDFGVSATFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGITAI
EMAEGAPPLCDMHPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVKNY
MQRPSTEQLLKHPFIRDQPNERQVRIQLKDHIDRTR
Ligand information
Ligand ID3D9
InChIInChI=1S/C17H13N5/c1-2-4-13(5-3-1)14-10-16-17(19-12-20-22(16)11-14)21-15-6-8-18-9-7-15/h1-12H,(H,18,19,20,21)
InChIKeyKOECVTWSFPGZJE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2cc3c(ncnn3c2)Nc4ccncc4
CACTVS 3.385N(c1ccncc1)c2ncnn3cc(cc23)c4ccccc4
ACDLabs 12.01n1c(c2cc(cn2nc1)c3ccccc3)Nc4ccncc4
FormulaC17 H13 N5
Name6-phenyl-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
ChEMBLCHEMBL3326742
DrugBank
ZINCZINC000098208428
PDB chain4u44 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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PDB4u44 Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		V31 V39 A52 K54 M105 C108 G111 L160 D171
Binding residue
(residue number reindexed from 1)		V20 V28 A41 K43 M91 C94 G97 L146 D157
Annotation score1
Binding affinityMOAD: ic50=0.008uM
PDBbind-CN: -logKd/Ki=8.10,IC50=8nM
BindingDB: IC50=8.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D153 K155 Q157 N158 D171 T191
Catalytic site (residue number reindexed from 1) D139 K141 Q143 N144 D157 T167
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:4u44, PDBe:4u44, PDBj:4u44
PDBsum4u44
PubMed25139565
UniProtO95819|M4K4_HUMAN Mitogen-activated protein kinase kinase kinase kinase 4 (Gene Name=MAP4K4)

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