Structure of PDB 4rqv Chain A Binding Site BS02

Receptor Information
>4rqv Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPQPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIK
ENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKY
IRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQ
ITDFGTAKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGC
IIYQLVAGLPPFRAGNEGLIFAKIIKLEYDFPEKFFPKARDLVEKLLVLD
ATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
Ligand information
Ligand IDR2S
InChIInChI=1S/C15H9ClN2O2S3/c16-10-5-6-11-13(8-10)22-15(17-11)18-23(19,20)14-7-9-3-1-2-4-12(9)21-14/h1-8H,(H,17,18)
InChIKeyMZAVPBQCWWIYEQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc2nc(N[S](=O)(=O)c3sc4ccccc4c3)sc2c1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cc(s2)S(=O)(=O)Nc3nc4ccc(cc4s3)Cl
ACDLabs 12.01O=S(=O)(c1sc2ccccc2c1)Nc3nc4ccc(Cl)cc4s3
FormulaC15 H9 Cl N2 O2 S3
NameN-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-sulfonamide
ChEMBL
DrugBank
ZINCZINC000219975261
PDB chain4rqv Chain A Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rqv A small-molecule mimic of a peptide docking motif inhibits the protein kinase PDK1.
Resolution1.502 Å
Binding residue
(original residue number in PDB)		K115 I118 I119 V124 T128 R131 T148 L155 F157
Binding residue
(residue number reindexed from 1)		K45 I48 I49 V54 T58 R61 T78 L85 F87
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.05,Kd=9uM
Enzymatic activity
Catalytic site (original residue number in PDB) D205 K207 E209 N210 D223 T245
Catalytic site (residue number reindexed from 1) D135 K137 E139 N140 D153 T175
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine 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:4rqv, PDBe:4rqv, PDBj:4rqv
PDBsum4rqv
PubMed25518860
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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