Structure of PDB 5uzj Chain A Binding Site BS01

Receptor Information
>5uzj 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]
SFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNIDNF
LSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYAMK
LLSKFEMIKAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGG
DLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDNMLLDKS
GHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSGYYGRECDWWS
VGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDNDISKEAKNLI
CAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVAPVVPDLSSDI
DTSNFDDLEEETFPIPKAFVGNQLPFVGFTYYSNRRY
Ligand information
Ligand ID8UV
InChIInChI=1S/C17H16N4O2S/c1-23-13-4-2-3-11(7-13)8-16(22)21-17-20-14(10-24-17)12-5-6-19-15(18)9-12/h2-7,9-10H,8H2,1H3,(H2,18,19)(H,20,21,22)
InChIKeyHIGGJLMBFDDVKA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cccc(c1)CC(=O)Nc2nc(cs2)c3ccnc(c3)N
ACDLabs 12.01COc3cccc(CC(Nc1nc(cs1)c2ccnc(c2)N)=O)c3
CACTVS 3.385COc1cccc(CC(=O)Nc2scc(n2)c3ccnc(N)c3)c1
FormulaC17 H16 N4 O2 S
NameN-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
ChEMBLCHEMBL3581140
DrugBank
ZINCZINC000113830260
PDB chain5uzj 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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PDB5uzj ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		G85 F87 G88 E89 V90 A103 K105 L107 Y155 M156 L205 D216
Binding residue
(residue number reindexed from 1)		G80 F82 G83 E84 V85 A98 K100 L102 Y146 M147 L196 D207
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.78,Ki=165nM
BindingDB: Ki=170nM
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
View graph for
Biological Process
External links
PDB RCSB:5uzj, PDBe:5uzj, PDBj:5uzj
PDBsum5uzj
PubMed30082069
UniProtQ13464|ROCK1_HUMAN Rho-associated protein kinase 1 (Gene Name=ROCK1)

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