Structure of PDB 4wot Chain C Binding Site BS01

Receptor Information
>4wot Chain C (length=392) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGASRQRKLEALIRDPRSPINVESLLDGLNSLVLDLDFPALRKNKNIDNF
LNRYEKIVKKIRGLQMKAEDYDVVKVIGRGAFGEVQLVRHKASQKVYAMK
LLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEY
MPGGDLVNLMSNYDVPEKWAKFYTAEVVLALDAIHSMGLIHRDVKPDNML
LDKHGHLKLADFGTCMKMDETGMVHCDTAVGTPDYISPEVLKSQGGDGFY
GRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEDAEI
SKHAKNLICAFLTDREVRLGRNGVEEIRQHPFFKNDQWHWDNIRETAAPV
VPELSSDIDSSNFDDIEDVETFPIPKAFVGNQLPFIGFTYYR
Ligand information
Ligand ID3SG
InChIInChI=1S/C28H22F2N4O4/c1-38-28(37)19-7-8-22(29)25(13-19)34-26(35)17-4-2-3-16(11-17)21-12-18(5-6-20(21)14-31)27(36)33-24-9-10-32-15-23(24)30/h2-13,15H,14,31H2,1H3,(H,34,35)(H,32,33,36)
InChIKeyOZKJLTGMZXEHHT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)c1ccc(F)c(NC(=O)c2cccc(c2)c3cc(ccc3CN)C(=O)Nc4ccncc4F)c1
OpenEye OEToolkits 1.9.2COC(=O)c1ccc(c(c1)NC(=O)c2cccc(c2)c3cc(ccc3CN)C(=O)Nc4ccncc4F)F
ACDLabs 12.01Fc4c(NC(=O)c3ccc(c(c2cccc(C(=O)Nc1cc(C(=O)OC)ccc1F)c2)c3)CN)ccnc4
FormulaC28 H22 F2 N4 O4
Namemethyl 3-[({2'-(aminomethyl)-5'-[(3-fluoropyridin-4-yl)carbamoyl]biphenyl-3-yl}carbonyl)amino]-4-fluorobenzoate
ChEMBLCHEMBL3426633
DrugBank
ZINCZINC000206416193
PDB chain4wot Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wot Design, synthesis, and biological evaluation of novel, highly active soft ROCK inhibitors.
Resolution2.93 Å
Binding residue
(original residue number in PDB)		G101 A102 F103 G104 V106 A119 F136 E170 M172 N219 L221 A231 D232 F384
Binding residue
(residue number reindexed from 1)		G80 A81 F82 G83 V85 A98 F115 E149 M151 N198 L200 A210 D211 F363
Annotation score1
Binding affinityBindingDB: IC50=1.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) D214 K216 N219 D232 T253
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
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Biological Process
External links
PDB RCSB:4wot, PDBe:4wot, PDBj:4wot
PDBsum4wot
PubMed25898023
UniProtO75116|ROCK2_HUMAN Rho-associated protein kinase 2 (Gene Name=ROCK2)

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