Structure of PDB 6p5m Chain B Binding Site BS01

Receptor Information
>6p5m Chain B (length=388) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGASRQRKLEALIRDPRSPINVESLLDGLNSLVLDLDFPALRKNKNIDN
FLNRYEKIVKKIRGLQMKAEDYDVVKVIGRGAFGEVQLVRHKASQKVYAM
KLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVME
YMPGGDLVNLMSNYDVPEKWAKFYTAEVVLALDAIHSMGLIHRDVKPDNM
LLDKHGHLKLADFGTCMKMDETGMVHCDTAVGTPDYISPEVLKSQGGDGY
YGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEDAE
ISKHAKNLICAFLTDREVRLGRNGVEEIRQHPFFKNDQWHWDNIRETAAP
VVPELSSDIDSSNFDDTFPIPKAFVGNQLPFIGFTYYR
Ligand information
Ligand IDO1S
InChIInChI=1S/C15H17N5OS/c1-9-10(7-16-19-9)12-6-11-14(22-12)15(21)18-13(17-11)8-20-4-2-3-5-20/h6-7H,2-5,8H2,1H3,(H,16,19)(H,17,18,21)
InChIKeyMUYIKPWUBQUQAV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)CN4CCCC4
CACTVS 3.385Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)CN4CCCC4
ACDLabs 12.01n1c(c(cn1)c2sc4c(c2)N=C(CN3CCCC3)NC4=O)C
FormulaC15 H17 N5 O S
Name6-(5-methyl-1H-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one
ChEMBLCHEMBL4083927
DrugBank
ZINC
PDB chain6p5m Chain B Residue 2500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6p5m 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.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		A119 K121 M169 E170 Y171 M172 N219 L221 D232
Binding residue
(residue number reindexed from 1)		A99 K101 M149 E150 Y151 M152 N199 L201 D212
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D214 K216 N219 D232 T253
Catalytic site (residue number reindexed from 1) D194 K196 N199 D212 T233
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6p5m, PDBe:6p5m, PDBj:6p5m
PDBsum6p5m
PubMed31895562
UniProtO75116|ROCK2_HUMAN Rho-associated protein kinase 2 (Gene Name=ROCK2)

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