Structure of PDB 7mcy Chain H Binding Site BS02

Receptor Information
>7mcy 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 IDNL3
InChIInChI=1S/C21H14ClN3O2S/c22-16-3-1-2-14-9-19(28-20(14)16)13-5-4-12-6-7-25(18(12)8-13)11-15-10-17(21(26)27)24-23-15/h1-10H,11H2,(H,23,24)(H,26,27)
InChIKeyYGJVVGJDTMKYJP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2cc(sc2c(c1)Cl)c3ccc4ccn(c4c3)Cc5cc([nH]n5)C(=O)O
CACTVS 3.385OC(=O)c1[nH]nc(Cn2ccc3ccc(cc23)c4sc5c(Cl)cccc5c4)c1
ACDLabs 12.01O=C(O)c1cc(n[NH]1)Cn1ccc2ccc(cc21)c1cc2cccc(Cl)c2s1
FormulaC21 H14 Cl N3 O2 S
Name3-{[6-(7-chloro-1-benzothiophen-2-yl)-1H-indol-1-yl]methyl}-1H-pyrazole-5-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain7mcy Chain H Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7mcy Inhibitors of bacterial H 2 S biogenesis targeting antibiotic resistance and tolerance.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		D97 V98 Y99 G100 Y103 N146 P147 T338 H339 I342
Binding residue
(residue number reindexed from 1)		D97 V98 Y99 G100 Y103 N146 P147 T338 H339 I342
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:7mcy, PDBe:7mcy, PDBj:7mcy
PDBsum7mcy
PubMed34112687
UniProtA0A0H3K724

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