Structure of PDB 3qjg Chain B Binding Site BS01

Receptor Information
>3qjg Chain B (length=170) Species: 93062 (Staphylococcus aureus subsp. aureus COL) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENVLICLCGSVNSINISHYIIELKSKFDEVNVIASTNGRKFINGEILKQF
CDNYYDEFEDPFLNHVDIANKHDKIIILPATSNTINKIANGICDNLLLTI
CHTAFEKLSIFPNMNLRMWENPVTQNNIRLLKDYGVSIYPANISESYELA
SKTFKKNVVAPEPYKVLEFI
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 chain3qjg Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qjg Epidermin biosynthesis protein EpiD from Staphylococcus aureus.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		C10 G11 S12 S37 N39 F43 T83 N85 N115 M116 M120
Binding residue
(residue number reindexed from 1)		C8 G9 S10 S35 N37 F41 T81 N83 N113 M114 M118
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H67 S153
Catalytic site (residue number reindexed from 1) H65 S151
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004633 phosphopantothenoylcysteine decarboxylase activity
GO:0010181 FMN binding
Biological Process
GO:0015937 coenzyme A biosynthetic process
Cellular Component
GO:0071513 phosphopantothenoylcysteine decarboxylase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3qjg, PDBe:3qjg, PDBj:3qjg
PDBsum3qjg
PubMed
UniProtA0A0H2WWM9

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