Structure of PDB 7ziw Chain B Binding Site BS01

Receptor Information
>7ziw Chain B (length=293) Species: 1831 (Rhodococcus sp. (in: high G+C Gram-positive bacteria)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYVWRNII
PHVAPTHRCIAPDLIGMGKSDKPDLGYFFDDHVRFMDAFIEALGLEEVVL
VIHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARETFQAF
RTTDVGRKLIIDQNVFIEGTLPMGVVRPLTEVEMDHYREPFLNPVDREPL
WRFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLIPPAEA
ARLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWLSTLEI
Ligand information
Ligand IDIYE
InChIInChI=1S/C34H39F3N4O8S/c1-40(2)23-8-11-26-29(20-23)49-30-21-24(41(3)4)9-12-27(30)31(26)28-19-22(7-10-25(28)33(43)44)32(42)38-14-16-48-18-17-47-15-6-5-13-39-50(45,46)34(35,36)37/h7-12,19-21,39H,5-6,13-18H2,1-4H3,(H-,38,42,43,44)/p+1
InChIKeyCKSQAQHVRBNIHM-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCN[S](=O)(=O)C(F)(F)F)=[N+](C)C)c1
OpenEye OEToolkits 2.0.7CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCNS(=O)(=O)C(F)(F)F
FormulaC34 H40 F3 N4 O8 S
Name[9-[2-carboxy-5-[2-[2-[4-(trifluoromethylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
ChEMBL
DrugBank
ZINC
PDB chain7ziw Chain A Residue 301 [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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PDB7ziw X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a butyltrifluoromethanesulfonamide tetramethylrhodamine ligand (FSAm(4)-TMR)
Resolution1.99 Å
Binding residue
(original residue number in PDB)		D227 W228 Q231 S232 P233
Binding residue
(residue number reindexed from 1)		D225 W226 Q229 S230 P231
Annotation score1
Enzymatic activity
Enzyme Commision number 3.8.1.5: haloalkane dehalogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016787 hydrolase activity
GO:0018786 haloalkane dehalogenase activity
Biological Process
GO:0009636 response to toxic substance

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7ziw, PDBe:7ziw, PDBj:7ziw
PDBsum7ziw
PubMed
UniProtP0A3G3|DHAA_RHOSO Haloalkane dehalogenase (Gene Name=dhaA)

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