Structure of PDB 7l00 Chain B Binding Site BS02

Receptor Information
>7l00 Chain B (length=311) Species: 1496 (Clostridioides difficile) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMNKICKILNIKYPVIQGGMAWVATASLASAVSNAGGLGIIAAGNAPKE
AIKKEIVECKKLTDKPFGVNVMLMSPFVDDIIDLIIEEKVQVITTGAGNP
AKYMDRLKEAGTKVIPVVPTIALAQRMEKLGATAVIAEGTEGGGHIGELT
TMVLVPQVADAVNIPVIAAGGIVDGRGIAASFALGASAVQVGTRFICSEE
CSVHSNYKNLVLKAKDRDAIVTGRSTGHPVRTLKNKLSKEFLKMEQNGAT
PEELDKKGTGALRFATVDGDIEKGSFMAGQSAAMVKEITPCKEIIEAMVN
QAREIMPAIEL
Ligand information
Ligand IDXCJ
InChIInChI=1S/C17H14N4O3S3/c1-27(23,24)12-4-5-13-14(9-12)26-16(19-13)20-15(22)8-11-10-25-17(18-11)21-6-2-3-7-21/h2-7,9-10H,8H2,1H3,(H,19,20,22)
InChIKeyKRKFVNMZGZWPHC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1ccc2c(c1)sc(n2)NC(=O)Cc3csc(n3)n4cccc4
ACDLabs 12.01CS(c1ccc2c(c1)sc(n2)NC(Cc3csc(n3)n4cccc4)=O)(=O)=O
CACTVS 3.385C[S](=O)(=O)c1ccc2nc(NC(=O)Cc3csc(n3)n4cccc4)sc2c1
FormulaC17 H14 N4 O3 S3
NameN-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]-2-[2-(1H-pyrrol-1-yl)-1,3-thiazol-4-yl]acetamide
ChEMBL
DrugBank
ZINCZINC000036708379
PDB chain7l00 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7l00 Crystal Structure of C. difficile Enoyl-Acyl Carrier Protein Reductase (FabK) in Complex with an Inhibitor
Resolution1.72 Å
Binding residue
(original residue number in PDB)		A20 G43 N44 M70 G94 A95 G96 V115 P117 E136 H143 M275
Binding residue
(residue number reindexed from 1)		A22 G45 N46 M72 G96 A97 G98 V117 P119 E138 H145 M277
Annotation score1
Enzymatic activity
Enzyme Commision number 1.13.12.16: nitronate monooxygenase.
1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0004497 monooxygenase activity
GO:0018580 nitronate monooxygenase activity
GO:0051213 dioxygenase activity

View graph for
Molecular Function
External links
PDB RCSB:7l00, PDBe:7l00, PDBj:7l00
PDBsum7l00
PubMed
UniProtA0A031WIF2

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