Structure of PDB 4u42 Chain B Binding Site BS01

Receptor Information
>4u42 Chain B (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVTKYSHHRN
IATYYGAFIKKSPPDQLWLVMEFCGAGSITDLVKNTKGNTLKEDWIAYIS
REILRGLAHLHIHHVIHRDIKGQNVLLTENAEVKLVDFGVNTFIGTPYWM
APEVIACDENPDATYDYRSDLWSCGITAIEMAEGAPPLCDMHPMRALFLI
PRNPPPRLKSKKWSKKFFSFIEGCLVKNYMQRPSTEQLLKHPFIRDQPNE
RQVRIQLKDHIDRTR
Ligand information
Ligand ID3C8
InChIInChI=1S/C16H19N7/c1-10-7-20-22-14(10)11-3-2-6-23(8-11)13-5-4-12-15(21-13)16(17)19-9-18-12/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,20,22)(H2,17,18,19)/t11-/m0/s1
InChIKeyNUOOXGXOVSCCHC-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c[nH]nc1[C@H]2CCCN(C2)c3ccc4c(n3)c(ncn4)N
CACTVS 3.385Cc1c[nH]nc1[C@H]2CCCN(C2)c3ccc4ncnc(N)c4n3
OpenEye OEToolkits 1.9.2Cc1c[nH]nc1C2CCCN(C2)c3ccc4c(n3)c(ncn4)N
ACDLabs 12.01n1c(c(cn1)C)C4CN(c3nc2c(ncnc2N)cc3)CCC4
CACTVS 3.385Cc1c[nH]nc1[CH]2CCCN(C2)c3ccc4ncnc(N)c4n3
FormulaC16 H19 N7
Name6-[(3S)-3-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-4-amine
ChEMBL
DrugBank
ZINCZINC000217351407
PDB chain4u42 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4u42 Structural Plasticity and Kinase Activation in a Cohort of MAP4K4 Structures
Resolution2.504 Å
Binding residue
(original residue number in PDB)		Y36 A52 K54 M105 E106 F107 C108 L160 V170 D171
Binding residue
(residue number reindexed from 1)		Y20 A36 K38 M71 E72 F73 C74 L126 V136 D137
Annotation score1
Binding affinityBindingDB: IC50=6.20nM,Ki=10.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D153 K155 Q157 N158 D171 T191
Catalytic site (residue number reindexed from 1) D119 K121 Q123 N124 D137 T146
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:4u42, PDBe:4u42, PDBj:4u42
PDBsum4u42
PubMed
UniProtO95819|M4K4_HUMAN Mitogen-activated protein kinase kinase kinase kinase 4 (Gene Name=MAP4K4)

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