Structure of PDB 6p5p Chain D Binding Site BS01

Receptor Information
>6p5p Chain D (length=382) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQRKLEALIRDPRSPINVESLLDGLNSLVLDLDFPALRKNKNIDNFLNRY
EKIVKKIRGLQMKAEDYDVVKVIGRGAFGEVQLVRHKASQKVYAMKLLSK
FEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGG
DLVNLMSNYDVPEKWAKFYTAEVVLALDAIHSMGLIHRDVKPDNMLLDKH
GHLKLADFGTCMKMDETGMVHDTAVGTPDYISPEVLKSQGGDGYYGRECD
WWSVGVFLYEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEISKHAKNLI
CAFLTDREVRLGRNGVEEIRQHPFFKNDQWHWDNIRETAAPVVPELSSDI
DSSNFDDIEVETFPIPKAFVGNQLPFIGFTYY
Ligand information
Ligand IDO1V
InChIInChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1
InChIKeyXGVXKJKTISMIOW-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)[C@@H]4CC5CCN4CC5
CACTVS 3.385Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)[C@@H]4CC5CCN4CC5
OpenEye OEToolkits 2.0.7Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)C4CC5CCN4CC5
CACTVS 3.385Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)[CH]4CC5CCN4CC5
ACDLabs 12.01n1c(c(cn1)c2sc3c(c2)N=C(NC3=O)C5CC4CCN5CC4)C
FormulaC17 H19 N5 O S
Name2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-one
ChEMBLCHEMBL4297644
DrugBankDB16330
ZINC
PDB chain6p5p Chain D Residue 2500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6p5p Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 Inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Antitumor Agent.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		R100 G101 V106 A119 K121 V153 M169 E170 Y171 M172 L221 D232
Binding residue
(residue number reindexed from 1)		R75 G76 V81 A94 K96 V128 M144 E145 Y146 M147 L196 D207
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D214 K216 N219 D232 T253
Catalytic site (residue number reindexed from 1) D189 K191 N194 D207 T227
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:6p5p, PDBe:6p5p, PDBj:6p5p
PDBsum6p5p
PubMed31895562
UniProtO75116|ROCK2_HUMAN Rho-associated protein kinase 2 (Gene Name=ROCK2)

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