Structure of PDB 8hfn Chain A Binding Site BS01

Receptor Information
>8hfn Chain A (length=413) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMQSWSAPAIPVVPGRGPALRLFDSADRQVRPVTPGPTATMYVCGITPYD
ATHLGHAATYLTFDLVHRLWLDAGHTVQYVQNVTDVDDPLFERAERDGID
WRTLGDRETQLFREDMAALRVLPPHDYVAATDAIAEVVEMVEKLLASGAA
YIVEDAEYPDVYFRADATAQFGYESGYDRDTMLTLFAERGGDPDRPGKSD
QLDALLWRAERPGEPSWPSPFGRGRPGWHVECSAIALTRIGTGLDIQGGG
SDLIFPHHEYSAAHAESVTGERRFARHYVHTGMIGWDGHKMSKSRGNLVL
VSQLRAQGVDPSAIRLGLFSGHYREDRFWSNEVLDEANARLARWRSATAL
PEAPDATDVIARVRQYLADDLDTPKALAALDGWCTDALSYGGHDTESPRL
VATTVDALLGVDL
Ligand information
Ligand IDXGC
InChIInChI=1S/C15H17N3O4S2/c1-22-14-6-5-11(8-17-14)10-3-2-4-12(7-10)24(20,21)18-15(19)13(16)9-23/h2-8,13,23H,9,16H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyLQDUHWTWGXAMOC-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cn1)c2cccc(c2)S(=O)(=O)NC(=O)C(CS)N
ACDLabs 12.01COc1ccc(cn1)c1cccc(c1)S(=O)(=O)NC(=O)C(N)CS
OpenEye OEToolkits 2.0.7COc1ccc(cn1)c2cccc(c2)S(=O)(=O)NC(=O)[C@H](CS)N
CACTVS 3.385COc1ccc(cn1)c2cccc(c2)[S](=O)(=O)NC(=O)[CH](N)CS
CACTVS 3.385COc1ccc(cn1)c2cccc(c2)[S](=O)(=O)NC(=O)[C@@H](N)CS
FormulaC15 H17 N3 O4 S2
NameN-[(3M)-3-(6-methoxypyridin-3-yl)benzene-1-sulfonyl]-L-cysteinamide
ChEMBL
DrugBank
ZINC
PDB chain8hfn Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8hfn Structural Basis of Cysteine Ligase MshC Inhibition by Cysteinyl-Sulfonamides.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		C43 G44 I45 T46 G54 H55 Y59 T83 W227 K289
Binding residue
(residue number reindexed from 1)		C44 G45 I46 T47 G55 H56 Y60 T84 W228 K290
Annotation score1
Enzymatic activity
Enzyme Commision number 6.3.1.13: L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase.
Gene Ontology
Molecular Function
GO:0004817 cysteine-tRNA ligase activity
GO:0005524 ATP binding
GO:0008270 zinc ion binding
GO:0016874 ligase activity
GO:0035446 cysteine-glucosaminylinositol ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006423 cysteinyl-tRNA aminoacylation
GO:0010125 mycothiol biosynthetic process
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:8hfn, PDBe:8hfn, PDBj:8hfn
PDBsum8hfn
PubMed36499418
UniProtA0QZY0|MSHC_MYCS2 L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase (Gene Name=mshC)

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