Structure of PDB 6kvq Chain A Binding Site BS03

Receptor Information
>6kvq Chain A (length=308) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHMATLKVIGVGGGGNNAVNRMIDHGMNNVEFIAINTDGQALNLSKAESK
IQIGEKLTRGLGAGANPEIGKKAAEESREQIEDAIQGADMVFVTSGMGGG
TGTGAAPVVAKIAKEMGALTVGVVTRPFSFEGRKRQTQAAAGVEAMKAAV
DTLIVIPNDRLLDIVDKSTPMMEAFKEADNVLRQGVQGISDLIAVSGEVN
LDFADVKTIMSNQGSALMGIGVSSGENRAVEAAKKAISSPLLETSIVGAQ
GVLMNITGGESLSLFEAQEAADIVQDAADEDVNMIFGTVINPELQDEIVV
TVIATGFD
Ligand information
Ligand IDDVX
InChIInChI=1S/C33H25BBrF7N4O5/c1-16-13-17(2)45-23(16)14-21-8-7-20(46(21)34(45,41)42)9-12-26(47)49-15-25(50-24-11-10-22(36)27(28(24)37)31(43)48)32-44-29(30(35)51-32)18-3-5-19(6-4-18)33(38,39)40/h3-8,10-11,13-14,25H,9,12,15H2,1-2H3,(H2,43,48)/t25-/m1/s1
InChIKeyCPCLCQBWXYQYAV-RUZDIDTESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[B-]1(n2c(ccc2CCC(=O)OC[C@H](c3nc(c(o3)Br)c4ccc(cc4)C(F)(F)F)Oc5ccc(c(c5F)C(=O)N)F)C=C6[N+]1=C(C=C6C)C)(F)F
CACTVS 3.385CC1=CC(=[N+]2C1=Cc3ccc(CCC(=O)OC[C@@H](Oc4ccc(F)c(C(N)=O)c4F)c5oc(Br)c(n5)c6ccc(cc6)C(F)(F)F)n3[B-]2(F)F)C
OpenEye OEToolkits 2.0.7[B-]1(n2c(ccc2CCC(=O)OCC(c3nc(c(o3)Br)c4ccc(cc4)C(F)(F)F)Oc5ccc(c(c5F)C(=O)N)F)C=C6[N+]1=C(C=C6C)C)(F)F
CACTVS 3.385CC1=CC(=[N+]2C1=Cc3ccc(CCC(=O)OC[CH](Oc4ccc(F)c(C(N)=O)c4F)c5oc(Br)c(n5)c6ccc(cc6)C(F)(F)F)n3[B-]2(F)F)C
FormulaC33 H25 B Br F7 N4 O5
Name[(2R)-2-[3-aminocarbonyl-2,4-bis(fluoranyl)phenoxy]-2-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 3-[2,2-bis(fluoranyl)-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate
ChEMBL
DrugBank
ZINC
PDB chain6kvq Chain A Residue 403 [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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PDB6kvq Structure-Guided Design of a Fluorescent Probe for the Visualization of FtsZ in Clinically Important Gram-Positive and Gram-Negative Bacterial Pathogens.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G193 G196 I197 D199 L200 V203 G205 L209 M218 M226 I228 V230 L261 N263 V297 V307 T309 V310 I311
Binding residue
(residue number reindexed from 1)		G185 G188 I189 D191 L192 V195 G197 L201 M210 M218 I220 V222 L253 N255 V289 V299 T301 V302 I303
Annotation score1
Binding affinityMOAD: Kd=0.88uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding

View graph for
Molecular Function
External links
PDB RCSB:6kvq, PDBe:6kvq, PDBj:6kvq
PDBsum6kvq
PubMed31882782
UniProtQ6GHP9|FTSZ_STAAR Cell division protein FtsZ (Gene Name=ftsZ)

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