Structure of PDB 8s9d Chain A Binding Site BS01

Receptor Information
>8s9d Chain A (length=368) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENFVPGLDGVVAFTTEIAEPDKDGGALRYRGVDIEDLVSQRVTFGDVWAL
LVDGNFGSGLPPAEPFPLPIHSGDVRVDVQAGLAMLAPIWGYAPLLDIDD
ATARQQLARASVMALSYVAQSARGIYQPAVPQRIIDESSTVTARFMTRWQ
GEPDPRHIEAIDAYWVSAAEHGMNASTFTARVIASTGADVAAALSGAIGA
MSGPLHGGAPARVLPMLDEVERAGDARSVVKGILDRGEKLMGFGHRVYRA
EDPRARVLRAAAERLGAPRYEVAVAVEQAALSELRERRPDRAIETNVEFW
AAVVLDFARVPANMMPAMFTCGRTAGWCAHILEQKRLGKLVRPSAIYVGP
GPRSPESVDGWERVLTTA
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 chain8s9d Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8s9d Mycobacterium tuberculosis CitA activity is modulated by cysteine oxidation and pyruvate binding.
Resolution2.57 Å
Binding residue
(original residue number in PDB)		H176 N179 R259 R328
Binding residue
(residue number reindexed from 1)		H171 N174 R254 R323
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8s9d, PDBe:8s9d, PDBj:8s9d
PDBsum8s9d
PubMed37252106
UniProtP9WPD3|CISY2_MYCTU Putative citrate synthase 2 (Gene Name=citA)

[Back to BioLiP]