Structure of PDB 2etk Chain A Binding Site BS01

Receptor Information
>2etk 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 IDHFS
InChIInChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)
InChIKeyZAVGJDAFCZAWSZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(ccnc2O)c(c1)S(=O)(=O)[N@]3CCCNCC3
ACDLabs 10.04O=S(=O)(c2c1ccnc(O)c1ccc2)N3CCCNCC3
OpenEye OEToolkits 1.5.0c1cc2c(ccnc2O)c(c1)S(=O)(=O)N3CCCNCC3
CACTVS 3.341Oc1nccc2c1cccc2[S](=O)(=O)N3CCCNCC3
FormulaC14 H17 N3 O3 S
Name1-(1-HYDROXY-5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE;
HYDROXYFASUDIL
ChEMBLCHEMBL1233300
DrugBankDB04707
ZINCZINC000013815406
PDB chain2etk 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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PDB2etk The Structure of Dimeric ROCK I Reveals the Mechanism for Ligand Selectivity.
Resolution2.96 Å
Binding residue
(original residue number in PDB)		V90 A103 M153 E154 Y155 M156 D202 D216 F368
Binding residue
(residue number reindexed from 1)		V85 A98 M148 E149 Y150 M151 D197 D211 F363
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.82,Ki=0.15uM
BindingDB: Ki=150nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2etk, PDBe:2etk, PDBj:2etk
PDBsum2etk
PubMed16249185
UniProtQ13464|ROCK1_HUMAN Rho-associated protein kinase 1 (Gene Name=ROCK1)

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