Structure of PDB 5di1 Chain A Binding Site BS01

Receptor Information
>5di1 Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDLSSLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVTEDE
EEEIKLEINMLKKYSHHRNIATYYGAFIKKSPPGHDDQLWLVMEFCGAGS
ITDLVKNTKGNTLKEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLT
ENAEVKLVDFGNTFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGITAI
EMAEGAPPLCDMHPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVKNY
MQRPSTEQLLKHPFIRDQPNERQVRIQLKDHIDRT
Ligand information
Ligand ID5DF
InChIInChI=1S/C18H16N2O3S/c1-24(22,23)16-8-4-13(5-9-16)17-10-14(11-20-18(17)19)12-2-6-15(21)7-3-12/h2-11,21H,1H3,(H2,19,20)
InChIKeyXFEKSSMJINNJSX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(ccc(cc1)O)c2cc(c(nc2)N)c3ccc(cc3)S(=O)(=O)C
OpenEye OEToolkits 1.9.2CS(=O)(=O)c1ccc(cc1)c2cc(cnc2N)c3ccc(cc3)O
CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)c2cc(cnc2N)c3ccc(O)cc3
FormulaC18 H16 N2 O3 S
Name4-{6-amino-5-[4-(methylsulfonyl)phenyl]pyridin-3-yl}phenol
ChEMBLCHEMBL3754283
DrugBank
ZINCZINC000263621211
PDB chain5di1 Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5di1 Discovery of an in Vivo Tool to Establish Proof-of-Concept for MAP4K4-Based Antidiabetic Treatment.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		V31 Y36 V39 A52 K54 M105 C108 G111 D115 L160 V170 D171
Binding residue
(residue number reindexed from 1)		V19 Y24 V27 A40 K42 M93 C96 G99 D103 L148 V158 D159
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.68,IC50=21nM
BindingDB: IC50=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) D153 K155 Q157 N158 D171 T191
Catalytic site (residue number reindexed from 1) D141 K143 Q145 N146 D159 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
View graph for
Biological Process
External links
PDB RCSB:5di1, PDBe:5di1, PDBj:5di1
PDBsum5di1
PubMed26617966
UniProtO95819|M4K4_HUMAN Mitogen-activated protein kinase kinase kinase kinase 4 (Gene Name=MAP4K4)

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