Structure of PDB 5u7r Chain A Binding Site BS01

Receptor Information
>5u7r Chain A (length=387) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRQRKLEALIRDPRSPINVESLLDGLNSLVLDLDFPALRKNKNIDNFLNR
YEKIVKKIRGLQMKAEDYDVVKVIGRGAFGEVQLVRHKASQKVYAMKLLS
KFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPG
GDLVNLMSNYDVPEKWAKFYTAEVVLALDAIHSMGLIHRDVKPDNMLLDK
HGHLKLADFGTCMKMDETGMVHCDTAVGTPDYISPEVLKSQGGDGYYGRE
CDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEDAEISKH
AKNLICAFLTDREVRLGRNGVEEIRQHPFFKNDQWHWDNIRETAAPVVPE
LSSDIDSSNFDDIEETFPIPKAFVGNQLPFIGFTYYR
Ligand information
Ligand ID81G
InChIInChI=1S/C21H21FN4O2S/c1-12-15(11-23-26-12)17-10-16-18(29-17)19(27)25-21(24-16)8-6-20(28,7-9-21)13-2-4-14(22)5-3-13/h2-5,10-11,24,28H,6-9H2,1H3,(H,23,26)(H,25,27)/t20-,21+
InChIKeyNCRZDERILSVITP-OYRHEFFESA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1[nH]ncc1c2sc3C(=O)N[C]4(CC[C](O)(CC4)c5ccc(F)cc5)Nc3c2
ACDLabs 12.01n5ncc(c1sc4c(c1)NC2(CCC(CC2)(O)c3ccc(cc3)F)NC4=O)c5C
OpenEye OEToolkits 2.0.6Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC4(N3)CCC(CC4)(c5ccc(cc5)F)O
CACTVS 3.385Cc1[nH]ncc1c2sc3C(=O)N[C@]4(CC[C@@](O)(CC4)c5ccc(F)cc5)Nc3c2
FormulaC21 H21 F N4 O2 S
Name(1s,4s)-4-(4-fluorophenyl)-4-hydroxy-6'-(5-methyl-1H-pyrazol-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one
ChEMBLCHEMBL4213805
DrugBank
ZINC
PDB chain5u7r Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5u7r Identification of a new class of potent Cdc7 inhibitors designed by putative pharmacophore model: Synthesis and biological evaluation of 2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-ones.
Resolution3.33 Å
Binding residue
(original residue number in PDB)		A119 K121 M169 M172 D218 L221 D232 F384
Binding residue
(residue number reindexed from 1)		A95 K97 M145 M148 D194 L197 D208 F360
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D214 K216 N219 D232 T253
Catalytic site (residue number reindexed from 1) D190 K192 N195 D208 T229
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:5u7r, PDBe:5u7r, PDBj:5u7r
PDBsum5u7r
PubMed28284870
UniProtO75116|ROCK2_HUMAN Rho-associated protein kinase 2 (Gene Name=ROCK2)

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