Structure of PDB 8giw Chain D Binding Site BS01

Receptor Information
>8giw Chain D (length=371) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVVPENFVPGLDGVVAFTTEIAEPDKDGGALRYRGVDIEDLVSQRVTFGD
VWALLVDGNFGSGLPPAEPFPLPIHSGDVRVDVQAGLAMLAPIWGYAPLL
DIDDATARQQLARASVMALSYVAQSARGIYQPAVPQRIIDEKSTVTARFM
TRWQGEPDPRHIEAIDAYWVSAAEHGMNASTFTARVIASTGADVAAALSG
AIGAMSGPLHGGAPARVLPMLDEVERAGDARSVVKGILDRGEKLMGFGHR
VYRAEDPRARVLRAAAERLGAPRYEVAVAVEQAALSELRERRPDRAIETN
VEFWAAVVLDFARVPANMMPAMFTCGRTAGWCAHILEQKRLGKLVRPSAI
YVGPGPRSPESVDGWERVLTT
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 chain8giw Chain D Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8giw Mycobacterium tuberculosis CitA activity is modulated by cysteine oxidation and pyruvate binding.
Resolution3.15 Å
Binding residue
(original residue number in PDB)		H176 N179 H211 R259 E303 R328
Binding residue
(residue number reindexed from 1)		H175 N178 H210 R258 E302 R327
Annotation score5
Enzymatic activity
Enzyme Commision number 2.3.3.16: citrate synthase (unknown stereospecificity).
Gene Ontology
Molecular Function
GO:0004108 citrate (Si)-synthase activity
GO:0016740 transferase activity
GO:0036440 citrate synthase activity
GO:0046912 acyltransferase activity, acyl groups converted into alkyl on transfer
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006099 tricarboxylic acid cycle
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8giw, PDBe:8giw, PDBj:8giw
PDBsum8giw
PubMed37252106
UniProtP9WPD3|CISY2_MYCTU Putative citrate synthase 2 (Gene Name=citA)

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