Structure of PDB 3b4y Chain B Binding Site BS02

Receptor Information
>3b4y Chain B (length=332) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELKLGYKASAEQFAPRELVELAVAAEAHGMDSATVSDHFQPWRHQGGHAP
FSLSWMTAVGERTNRLLLGTSVLTPTFRYNPAVIAQAFATMGCLYPNRVF
LGVGTGEALNEIATGYEGAWPEFKERFARLRESVGLMRQLWSGDRVDFDG
DYYRLKGASIYDVPDGGVPVYIAAGGPAVAKYAGRAGDGFICTSGKGEEL
YTEKLMPAVREGAAAADRSVDGIDKMIEIKISYDPDPELAMNNTRFWAPL
SLTAEQKHSIDDPIEMEKAADALPIEQIAKRWIVASDPDEAVEKVGQYVT
WGLNHLVFHAPGHDQRRFLELFQSDLAPRLRR
Ligand information
Ligand IDFLC
InChIInChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
InChIKeyKRKNYBCHXYNGOX-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
ACDLabs 10.04O=C([O-])CC(O)(C([O-])=O)CC(=O)[O-]
FormulaC6 H5 O7
NameCITRATE ANION
ChEMBL
DrugBank
ZINC
PDB chain3b4y Chain B Residue 337 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3b4y Crystal structures of F420-dependent glucose-6-phosphate dehydrogenase FGD1 involved in the activation of the anti-tuberculosis drug candidate PA-824 reveal the basis of coenzyme and substrate binding
Resolution1.95 Å
Binding residue
(original residue number in PDB)		W44 E109 T195 K198 K232 L252 K259 H260 R283
Binding residue
(residue number reindexed from 1)		W42 E107 T193 K196 K230 L250 K257 H258 R281
Annotation score1
Binding affinityMOAD: ic50=43uM
Enzymatic activity
Catalytic site (original residue number in PDB) M32 H40 W44 E109
Catalytic site (residue number reindexed from 1) M30 H38 W42 E107
Enzyme Commision number 1.1.98.2: glucose-6-phosphate dehydrogenase (coenzyme-F420).
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0052749 glucose-6-phosphate dehydrogenase (coenzyme F420) activity
GO:0070967 coenzyme F420 binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0045454 cell redox homeostasis
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3b4y, PDBe:3b4y, PDBj:3b4y
PDBsum3b4y
PubMed18434308
UniProtP9WNE1|FGD_MYCTU F420-dependent glucose-6-phosphate dehydrogenase (Gene Name=fgd1)

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