Structure of PDB 3d9v Chain A Binding Site BS01

Receptor Information
>3d9v Chain A (length=400) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNF
LSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMK
LLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEY
MPGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNML
LDKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSQGGDGYY
GRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDI
SKEAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPV
VPDLSSDIDTSNFDDLEEDKGEEETFPIPKAFVGNQLPFVGFTYYSNRRY
Ligand information
Ligand IDH52
InChIInChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1
InChIKeyAWDORCFLUJZUQS-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3C
OpenEye OEToolkits 1.5.0Cc1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]3C
CACTVS 3.341C[CH]1CNCCCN1[S](=O)(=O)c2cccc3cncc(C)c23
CACTVS 3.341C[C@H]1CNCCCN1[S](=O)(=O)c2cccc3cncc(C)c23
ACDLabs 10.04O=S(=O)(c2c1c(cncc1ccc2)C)N3C(CNCCC3)C
FormulaC16 H21 N3 O2 S
Name(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE
ChEMBLCHEMBL406821
DrugBankDB07876
ZINCZINC000000022706
PDB chain3d9v Chain A Residue 416 [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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PDB3d9v The structure of dimeric ROCK I reveals the mechanism for ligand selectivity.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		R84 V90 A103 M153 M156 L205 A215 F368
Binding residue
(residue number reindexed from 1)		R79 V85 A98 M148 M151 L200 A210 F363
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.22,Ki=6nM
BindingDB: Ki=6nM,IC50=30nM
Enzymatic activity
Catalytic site (original residue number in PDB) D198 K200 N203 D216 T237
Catalytic site (residue number reindexed from 1) D193 K195 N198 D211 T232
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
View graph for
Biological Process
External links
PDB RCSB:3d9v, PDBe:3d9v, PDBj:3d9v
PDBsum3d9v
PubMed16249185
UniProtQ13464|ROCK1_HUMAN Rho-associated protein kinase 1 (Gene Name=ROCK1)

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