Structure of PDB 4u41 Chain A Binding Site BS01

Receptor Information
>4u41 Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVTEIKLEI
NMLKKYSHHRNIATYYGAFIKKSDDQLWLVMEFCGAGSITDLVKNTKGNT
LKEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLTENAEVKLVDFGR
NTFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGITAIEMAEGAPPLCD
MHPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVKNYMQRPSTEQLLK
HPFIRDQPNERQVRIQLKDHIDRTR
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 chain4u41 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4u41 Structural Plasticity and Kinase Activation in a Cohort of MAP4K4 Structures
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y36 A52 I53 K54 L103 F107 C108 L160 V170
Binding residue
(residue number reindexed from 1)		Y21 A37 I38 K39 L79 F83 C84 L136 V146
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) D129 K131 Q133 N134 D147 T156
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:4u41, PDBe:4u41, PDBj:4u41
PDBsum4u41
PubMed
UniProtO95819|M4K4_HUMAN Mitogen-activated protein kinase kinase kinase kinase 4 (Gene Name=MAP4K4)

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