Structure of PDB 7l00 Chain C Binding Site BS01

Receptor Information
>7l00 Chain C (length=315) Species: 1496 (Clostridioides difficile) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPRGSHMNKICKILNIKYPVIQGGMAWVATASLASAVSNAGGLGIIAAGN
APKEAIKKEIVECKKLTDKPFGVNVMLMSPFVDDIIDLIIEEKVQVITTG
AGNPAKYMDRLKEAGTKVIPVVPTIALAQRMEKLGATAVIAEGTEGGGHI
GELTTMVLVPQVADAVNIPVIAAGGIVDGRGIAASFALGASAVQVGTRFI
CSEECSVHSNYKNLVLKAKDRDAIVTGRSTGHPVRTLKNKLSKEFLKMEQ
NGATPEELDKKGTGALRFATVDGDIEKGSFMAGQSAAMVKEITPCKEIIE
AMVNQAREIMPAIEL
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain7l00 Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		G17 G18 M19 A20 N68 E136 G140 G141 G168 G169 Q188 G190 T191 M275 S279
Binding residue
(residue number reindexed from 1)		G23 G24 M25 A26 N74 E142 G146 G147 G174 G175 Q194 G196 T197 M281 S285
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

[Back to BioLiP]