Structure of PDB 7zba Chain B Binding Site BS02

Receptor Information
>7zba Chain B (length=290) 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]
IGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYVWRNIIP
HVAPTHRCIAPDLIGMGKSDKPDLGYFFDDHVRFMDAFIEALGLEEVVLV
IHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARETFQAFR
TTDVGRKLIIDQNVFIEGTLPMGVVRPLTEVEMDHYREPFLNPVDREPLW
RFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLIPPAEAA
RLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWLSTL
Ligand information
Ligand IDIL7
InChIInChI=1S/C34H44ClN3O3Si/c1-24-21-25(34(39)38-16-18-41-20-19-40-17-8-6-5-7-15-35)9-12-28(24)33-29-13-10-26(36)22-31(29)42(3,4)32-23-27(37-2)11-14-30(32)33/h9-14,21-23H,5-8,15-20,36H2,1-4H3,(H,38,39)/b37-27+
InChIKeyJCDPTWLYDNGHLA-NXEFEZKASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C2=C3C=CC(=NC)C=C3[Si](c4c2ccc(c4)N)(C)C)C(=O)NCCOCCOCCCCCCCl
CACTVS 3.385CN=C1C=CC2=C(c3ccc(cc3C)C(=O)NCCOCCOCCCCCCCl)c4ccc(N)cc4[Si](C)(C)C2=C1
FormulaC34 H44 Cl N3 O3 Si
Name4-(7-azanyl-5,5-dimethyl-3-methylimino-benzo[b][1]benzosilin-10-yl)-N-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-3-methyl-benzamide;
HaloTag with Me-TRaQ-G ligand
ChEMBL
DrugBank
ZINC
PDB chain7zba Chain B Residue 401 [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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PDB7zba A locally activatable sensor for robust quantification of organellar glutathione.
Resolution1.23 Å
Binding residue
(original residue number in PDB)		D106 F144 A145 T148 L161 V167 T172 M175 G176 N272
Binding residue
(residue number reindexed from 1)		D103 F141 A142 T145 L158 V164 T169 M172 G173 N269
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7zba, PDBe:7zba, PDBj:7zba
PDBsum7zba
PubMed37322101
UniProtP0A3G3|DHAA_RHOSO Haloalkane dehalogenase (Gene Name=dhaA)

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