Structure of PDB 5kkt Chain A Binding Site BS01

Receptor Information
>5kkt Chain A (length=389) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNF
LSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMK
LLSKFEMIKAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGG
DLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDKS
GHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSQGGDGYYGREC
DWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEA
KNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDL
SSDIDTSNFDDLETFPIPKAFVGNQLPFVGFTYYSNRRY
Ligand information
Ligand ID6U2
InChIInChI=1S/C26H30N6O2S/c1-31-10-12-32(13-11-31)9-4-14-34-20-6-2-5-19(15-20)16-24(33)30-26-29-23(18-35-26)22-17-28-25-21(22)7-3-8-27-25/h2-3,5-8,15,17-18H,4,9-14,16H2,1H3,(H,27,28)(H,29,30,33)
InChIKeyKWQRIWDMNAKJAF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CN1CCN(CC1)CCCOc2cccc(c2)CC(=O)Nc3nc(cs3)c4c[nH]c5c4cccn5
CACTVS 3.385CN1CCN(CCCOc2cccc(CC(=O)Nc3scc(n3)c4c[nH]c5ncccc45)c2)CC1
FormulaC26 H30 N6 O2 S
Name2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide
ChEMBLCHEMBL4248525
DrugBank
ZINC
PDB chain5kkt Chain A Residue 501 [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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PDB5kkt ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I82 G85 F87 G88 E89 V90 A103 K105 F120 M153 Y155 M156 L205 D216 G218 F368
Binding residue
(residue number reindexed from 1)		I77 G80 F82 G83 E84 V85 A98 K100 F111 M144 Y146 M147 L196 D207 G209 F359
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.00,Ki<1nM
BindingDB: Ki=<1.000000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D198 K200 N203 D216 T237
Catalytic site (residue number reindexed from 1) D189 K191 N194 D207 T228
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
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Biological Process
External links
PDB RCSB:5kkt, PDBe:5kkt, PDBj:5kkt
PDBsum5kkt
PubMed
UniProtQ13464|ROCK1_HUMAN Rho-associated protein kinase 1 (Gene Name=ROCK1)

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