Structure of PDB 4xoo Chain B Binding Site BS01

Receptor Information
>4xoo Chain B (length=201) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALELGRQQAQLLRRSVRRFSTDPVPGDLVEAAVAEALTAPAPHHTRPTRF
VWLQTPAIRARLLDRMKDKWRSDLTSDGLPADAIERRVARGQILYDAPEV
VIPMLVPDGAHSYPDAARTDAEHTMFTVAVGAAVQALLVALAVRGLGSCW
IGSTIFAADLVRDELDLPVDWEPLGAIAIGYADEPSGLRDPVPAADLLIL
K
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 chain4xoo Chain A Residue 501 [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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PDB4xoo Elongation of the Poly-gamma-glutamate Tail of F420 Requires Both Domains of the F420: gamma-Glutamyl Ligase (FbiB) of Mycobacterium tuberculosis.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		P287 A288 P289 M372
Binding residue
(residue number reindexed from 1)		P40 A41 P42 M125
Annotation score2
Binding affinityMOAD: Kd=14.7uM
Enzymatic activity
Enzyme Commision number 1.3.8.17: dehydro coenzyme F420 reductase.
6.3.2.31: coenzyme F420-0:L-glutamate ligase.
6.3.2.34: coenzyme F420-1:gamma-L-glutamate ligase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016881 acid-amino acid ligase activity

View graph for
Molecular Function
External links
PDB RCSB:4xoo, PDBe:4xoo, PDBj:4xoo
PDBsum4xoo
PubMed26861878
UniProtP9WP79|FBIB_MYCTU Bifunctional F420 biosynthesis protein FbiB (Gene Name=fbiB)

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