Structure of PDB 7mcq Chain A Binding Site BS01

Receptor Information
>7mcq Chain A (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 IDIK2
InChIInChI=1S/C10H15N2O8P/c1-6-10(15)8(3-12-19-5-9(13)14)7(2-11-6)4-20-21(16,17)18/h2,12,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)
InChIKeyQYKRUCBLHROXCK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNOCC(O)=O)c1O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1CNOCC(=O)O)C
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNOCC(=O)O)O
FormulaC10 H15 N2 O8 P
Name4'-DEOXY-4'-ACETYLYAMINO-PYRIDOXAL-5'-PHOSPHATE
ChEMBL
DrugBankDB02783
ZINCZINC000002047479
PDB chain7mcq Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7mcq Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		S74 G75 V76 Y99 D171 S193 T195 K196 E322 S323
Binding residue
(residue number reindexed from 1)		S74 G75 V76 Y99 D171 S193 T195 K196 E322 S323
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:7mcq, PDBe:7mcq, PDBj:7mcq
PDBsum7mcq
PubMed34112687
UniProtA0A0H3K724

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