Structure of PDB 7e1s Chain C Binding Site BS02

Receptor Information
>7e1s Chain C (length=366) Species: 210 (Helicobacter pylori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHMVSTLKPLKIGKHTIKFPIFQGGMGVGISWDELAGNVAKEGALGVIS
AVGTGYYKNMRFVERIVAKKPFEALNFYSKKALNEIFANARKICGNNPLG
ANILYAINDYGRVLRDSCEAGANIIITGAGLPTNMPEFAKDFSDVALIPI
ISSAKALKILCKRWSDRYKRIPDAFIVEGPLSGGHQGFKYEDCFKEEFRL
ENLVPKVVEASKEWGNIPIIAAGGIWDRKDIDTMLSLGASGVQMATRFLG
TKECDAKVYADLLPTLKKEDILLIKSPVGYPARAINTGVIKRIEEGNAPK
IACVSNCVAPCNRGEEAKKVGYCIADGLGRSYLGNREEGLYFTGANGYRV
DKIISVHELIKELTEG
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 chain7e1s Chain C Residue 1001 [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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PDB7e1s Helicobacter pylori FabX contains a [4Fe-4S] cluster essential for unsaturated fatty acid synthesis.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		G22 G23 M24 G25 N99 E175 S179 G180 G220 G221 M241 A242 T243 L246 F339 T340
Binding residue
(residue number reindexed from 1)		G25 G26 M27 G28 N102 E178 S182 G183 G223 G224 M244 A245 T246 L249 F342 T343
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0018580 nitronate monooxygenase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:7e1s, PDBe:7e1s, PDBj:7e1s
PDBsum7e1s
PubMed34836944
UniProtB5Z7D6

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