Structure of PDB 5ar4 Chain A Binding Site BS01

Receptor Information
>5ar4 Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLHLDSE
RKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHR
KTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFH
VKIADFGLTIIYMPPENYEASIKHDIYSYAVITWEVLSRKQPFEDVTNPL
QIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSFLKC
LIELEPVLRTFEEITFLEAVIQLK
Ligand information
Ligand IDSB2
InChIInChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/t27-/m0/s1
InChIKeyCDMGBJANTYXAIV-MHZLTWQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S@](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
CACTVS 3.385C[S](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
OpenEye OEToolkits 1.7.5CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4
ACDLabs 10.04Fc4ccc(c2nc(c1ccc(S(=O)C)cc1)nc2c3ccncc3)cc4
OpenEye OEToolkits 1.7.5C[S@](=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4
FormulaC21 H16 F N3 O S
Name4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE
ChEMBL
DrugBank
ZINCZINC000003815700
PDB chain5ar4 Chain A Residue 1311 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ar4 Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R26 V32 A45 K47 L79 I93 T95 Y97 M98 Q150 L153 D164
Binding residue
(residue number reindexed from 1)		R22 V28 A41 K43 L70 I84 T86 Y88 M89 Q141 L144 D155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.70,IC50=200nM
Enzymatic activity
Catalytic site (original residue number in PDB) D146 K148 Q150 N151 D164 T189
Catalytic site (residue number reindexed from 1) D137 K139 Q141 N142 D155 T159
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
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:5ar4, PDBe:5ar4, PDBj:5ar4
PDBsum5ar4
PubMed26455654
UniProtO43353|RIPK2_HUMAN Receptor-interacting serine/threonine-protein kinase 2 (Gene Name=RIPK2)

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