Structure of PDB 4l6q Chain A Binding Site BS01

Receptor Information
>4l6q Chain A (length=388) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QRKLEALIRDPRSPINVESLLDGLNSLVLDLDFPALRKNKNIDNFLNRYE
KIVKKIRGLQMKAEDYDVVKVIGRGAFGEVQLVRHKASQKVYAMKLLSKF
EMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVMEYMPGGD
LVNLMSNYDVPEKWAKFYTAEVVLALDAIHSMGLIHRDVKPDNMLLDKHG
HLKLADFGTCMKMDETGMVHCDTAVGTPDYISPEVLKSQGGDGFYGRECD
WWSVGVFLYEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEDAEISKHAK
NLICAFLTDREVRLGRNGVEEIRQHPFFKNDQWHWDNIRETAAPVVPELS
SDIDSSNFDDIEDDVETFPIPKAFVGNQLPFIGFTYYR
Ligand information
Ligand ID1WU
InChIInChI=1S/C14H13BFNO3/c16-13-5-9(7-17)1-4-14(13)20-11-3-2-10-8-19-15(18)12(10)6-11/h1-6,18H,7-8,17H2
InChIKeyTUWUQFIFQVYZSK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc3cc(ccc3Oc2ccc1c(B(O)OC1)c2)CN
CACTVS 3.385NCc1ccc(Oc2ccc3COB(O)c3c2)c(F)c1
OpenEye OEToolkits 1.7.6B1(c2cc(ccc2CO1)Oc3ccc(cc3F)CN)O
FormulaC14 H13 B F N O3
Name6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1(3H)-ol;
6-[4-(aminomethyl)-2-fluorophenoxy]benzo[c][1,2]oxaborol-1(3H)-ol
ChEMBLCHEMBL3546188
DrugBank
ZINCZINC000202367703
PDB chain4l6q 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4l6q Linking phenotype to kinase: identification of a novel benzoxaborole hinge-binding motif for kinase inhibition and development of high-potency rho kinase inhibitors.
Resolution2.79 Å
Binding residue
(original residue number in PDB)		I98 A119 K121 M169 E170 Y171 M172 N219 L221 D232
Binding residue
(residue number reindexed from 1)		I72 A93 K95 M143 E144 Y145 M146 N193 L195 D206
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.27,IC50=0.54uM
Enzymatic activity
Catalytic site (original residue number in PDB) D214 K216 N219 D232 T253
Catalytic site (residue number reindexed from 1) D188 K190 N193 D206 T227
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:4l6q, PDBe:4l6q, PDBj:4l6q
PDBsum4l6q
PubMed24049062
UniProtO75116|ROCK2_HUMAN Rho-associated protein kinase 2 (Gene Name=ROCK2)

[Back to BioLiP]