Structure of PDB 7mcu Chain H Binding Site BS02

Receptor Information
>7mcu Chain H (length=380) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNKKTKLIHGGHTTDDYTGAVTTPIYQTSTYLQDDIGDLRQGYEYSRTAN
PTRSSVESVIATLENGKHGFAFSSGVAAISAVVMLLDKGDHIILNSDVYG
GTYRALTKVFTRFGIEVDFVDTTHTDSIVQAIRPTTKMLFIETPSNPLLR
VTDIKKSAEIAKEHGLISVVDNTFMTPYYQNPLDLGIDIVLHSATKYLGG
HSDVVAGLVATSDDKLAERLAFISNSTGGILGPQDSYLLVRGIKTLGLRM
EQINRSVIEIIKMLQAHPAVQQVFHPSIESHLNHDVHMAQADGHTGVIAF
EVKNTESAKQLIKATSYYTLAESLGAVESLISVPALMTHASIPADIRAKE
GITDGLVRISVGIEDTEDLVDDLKQALDTL
Ligand information
Ligand IDYXA
InChIInChI=1S/C15H12BrNO3/c1-9-13(15(18)19)7-12(20-9)8-17-5-4-10-2-3-11(16)6-14(10)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyXCOVJISMCVGULK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OC(=O)c1cc(Cn2ccc3ccc(Br)cc32)oc1C
CACTVS 3.385Cc1oc(Cn2ccc3ccc(Br)cc23)cc1C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(cc(o1)Cn2ccc3c2cc(cc3)Br)C(=O)O
FormulaC15 H12 Br N O3
Name5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain7mcu Chain H Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7mcu Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G100 Y103 T338 H339 I342 E350
Binding residue
(residue number reindexed from 1)		G100 Y103 T338 H339 I342 E350
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.48: cystathionine gamma-synthase.
4.4.1.1: cystathionine gamma-lyase.
4.4.1.8: Transferred entry: 4.4.1.13.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003962 cystathionine gamma-synthase activity
GO:0016846 carbon-sulfur lyase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0019346 transsulfuration
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7mcu, PDBe:7mcu, PDBj:7mcu
PDBsum7mcu
PubMed34112687
UniProtA0A0H3K724

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