Structure of PDB 7md6 Chain H Binding Site BS01

Receptor Information

>7md6 Chain H (length=380) Species: 1280 (Staphylococcus aureus)

SNKKTKLIHGGHTTDDYTGAVTTPIYQTSTYLQDDIGDLRQGYEYSRTAN
PTRSSVESVIATLENGKHGFAFSSGVAAISAVVMLLDKGDHIILNSDVYG
GTNRALTKVFTRFGIEVDFVDTTHTDSIVQAIRPTTKMLFIETPSNPLLR
VTDIKKSAEIAKEHGLISVVDNTFMTPYYQNPLDLGIDIVLHSATKYLGG
HSDVVAGLVATSDDKLAERLAFISNSTGGILGPQDSYLLVRGIKTLGLRM
EQINRSVIEIIKMLQAHPAVQQVFHPSIESHLNHDVHMAQADGHTGVIAF
EVKNTESAKQLIKATSYYTLAESLGAVESLISVPALMTHASIPADIRAKE
GITDGLVRISVGIEDTEDLVDDLKQALDTL

Ligand information

• Ligand ID: LB6
• InChI: InChI=1S/C12H11BrN2O3/c13-9-2-1-8-3-4-15(10(8)5-9)7-11(16)14-6-12(17)18/h1-5H,6-7H2,(H,14,16)(H,17,18)
• InChIKey: CWLHYPMSORHOPU-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C(O)CNC(=O)Cn1ccc2ccc(Br)cc21
  OpenEye OEToolkits 2.0.7: c1cc(cc2c1ccn2CC(=O)NCC(=O)O)Br
  CACTVS 3.385: OC(=O)CNC(=O)Cn1ccc2ccc(Br)cc12
• Formula: C12 H11 Br N2 O3
• Name: N-[(6-bromo-1H-indol-1-yl)acetyl]glycine
• ZINC: ZINC000020722384
• PDB chain: 7md6 Chain H Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7md6 Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): N103 T338 I342 E350
• Binding residue (residue number reindexed from 1): N103 T338 I342 E350
• Annotation score: 1

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

External links

• PDB: RCSB:7md6, PDBe:7md6, PDBj:7md6
• PDBsum: 7md6
• PubMed: 34112687
• UniProt: A0A0H3K724