Structure of PDB 4obo Chain A Binding Site BS01

Receptor Information
>4obo 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 ID2QV
InChIInChI=1S/C14H10ClN3/c15-11-3-1-2-9(6-11)10-4-5-13-12(7-10)14(16)18-8-17-13/h1-8H,(H2,16,17,18)
InChIKeyNFVSMRPXCHVTAG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2ccc(cc12)c3cccc(Cl)c3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)c2ccc3c(c2)c(ncn3)N
ACDLabs 12.01Clc3cccc(c2cc1c(ncnc1N)cc2)c3
FormulaC14 H10 Cl N3
Name6-(3-chlorophenyl)quinazolin-4-amine
ChEMBLCHEMBL3262583
DrugBank
ZINCZINC000098208243
PDB chain4obo 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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PDB4obo Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y36 V39 A52 K54 M105 F107 C108 L160 V170 D171
Binding residue
(residue number reindexed from 1)		Y21 V24 A37 K39 M81 F83 C84 L136 V146 D147
Annotation score1
Binding affinityMOAD: ic50=0.077uM
PDBbind-CN: -logKd/Ki=7.11,IC50=77nM
BindingDB: IC50=92.7nM,Ki=108nM
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:4obo, PDBe:4obo, PDBj:4obo
PDBsum4obo
PubMed24673130
UniProtO95819|M4K4_HUMAN Mitogen-activated protein kinase kinase kinase kinase 4 (Gene Name=MAP4K4)

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