Structure of PDB 4u45 Chain A Binding Site BS03

Receptor Information
>4u45 Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIDLSSLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVTED
EEEEIKLEINMLKKYSHHRNIATYYGAFIKKSPPDDQLWLVMEFCGAGSI
TDLVKNTKGNTLKEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLTE
NAEVKLVDFGVSANTFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGIT
AIEMAEGAPPLCDMHPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVK
NYMQRPSTEQLLKHPFIRDQPNERQVRIQLKDHIDRTRK
Ligand information
Ligand ID3DC
InChIInChI=1S/C14H11N7/c1-3-15-4-2-12(1)20-14-13-5-10(11-6-17-18-7-11)8-21(13)19-9-16-14/h1-9H,(H,17,18)(H,15,16,19,20)
InChIKeyKFPMWFGUHKKDSW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[nH]1cc(cn1)c2cn3ncnc(Nc4ccncc4)c3c2
ACDLabs 12.01n3n2cc(c1cnnc1)cc2c(nc3)Nc4ccncc4
OpenEye OEToolkits 1.9.2c1cnccc1Nc2c3cc(cn3ncn2)c4c[nH]nc4
FormulaC14 H11 N7
Name6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
ChEMBL
DrugBank
ZINCZINC000098208429
PDB chain4u45 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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PDB4u45 Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors.
Resolution2.58 Å
Binding residue
(original residue number in PDB)		V31 V39 A52 M105 C108 G111 L160 V170 D171
Binding residue
(residue number reindexed from 1)		V20 V28 A41 M92 C95 G98 L147 V157 D158
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.00,IC50=0.01uM
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 T169
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:4u45, PDBe:4u45, PDBj:4u45
PDBsum4u45
PubMed25139565
UniProtO95819|M4K4_HUMAN Mitogen-activated protein kinase kinase kinase kinase 4 (Gene Name=MAP4K4)

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