Structure of PDB 7mcl Chain H Binding Site BS01

Receptor Information
>7mcl Chain H (length=375) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNKKTKLIHGGHTTDDYTGAVTTPIYQTSTYLQDDIGDLRQRTANPTRSS
VESVIATLENGKHGFAFSSGVAAISAVVMLLDKGDHIILNSDVYGGTYRA
LTKVFTRFGIEVDFVDTTHTDSIVQAIRPTTKMLFIETPSNPLLRVTDIK
KSAEIAKEHGLISVVDNTFMTPYYQNPLDLGIDIVLHSATKYLGGHSDVV
AGLVATSDDKLAERLAFISNSTGGILGPQDSYLLVRGIKTLGLRMEQINR
SVIEIIKMLQAHPAVQQVFHPSIESHLNHDVHMAQADGHTGVIAFEVKNT
ESAKQLIKATSYYTLAESLGAVESLISVPALMTHASIPADIRAKEGITDG
LVRISVGIEDTEDLVDDLKQALDTL
Ligand information
Ligand IDPLP
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain7mcl Chain H Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7mcl Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G75 V76 G100 G101 T102 S193 T195 K196
Binding residue
(residue number reindexed from 1)		G70 V71 G95 G96 T97 S188 T190 K191
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:7mcl, PDBe:7mcl, PDBj:7mcl
PDBsum7mcl
PubMed34112687
UniProtA0A0H3K724

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