Structure of PDB 6abx Chain A Binding Site BS01

Receptor Information
>6abx Chain A (length=370) Species: 399549 (Metallosphaera sedula DSM 5348) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELRKGLEDIAIKETSITYIDGELGRLYYRGYSIFDLASFSNFEEVAYLL
WYGKLPTRHELDDFKSRLAEERSISEDISTFVKRTAKFGNPMDILRTTVS
MMGLEDRSEGDLIGKAIKMTAKIPTIISLIQRTRRNQEFVEPDPSLSHSE
NFLYMIRGERPSPSDTRVLDVSLMLHMDHEMNASTMACLVVASTLSDIYS
SVVAGISALKGPLHGGANSEALKQFMEIETPDNVEKYVMNKLSSGQRLMG
FGHRIYKTMDPRAKILKEYANQLSKNEEIKRLFEIANRVEEIGIKILGKR
GIYPNVDFYSGLVFYAMGFDPDLFPTIFASARVIGWTAHVDEYLKDNKLI
RPKAIYVGDLGKRYVPIEER
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 chain6abx Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6abx Structural insights into the inhibition properties of archaeon citrate synthase from Metallosphaera sedula.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H179 N182 G215 G216 H253 R262 N305 R332
Binding residue
(residue number reindexed from 1)		H179 N182 G215 G216 H253 R262 N305 R332
Annotation score5
Binding affinityMOAD: Ki=7.19mM
PDBbind-CN: -logKd/Ki=2.14,Ki=7.19mM
Enzymatic activity
Catalytic site (original residue number in PDB) S184 H214 H253 R262 D307
Catalytic site (residue number reindexed from 1) S184 H214 H253 R262 D307
Enzyme Commision number 2.3.3.16: citrate synthase (unknown stereospecificity).
Gene Ontology
Molecular Function
GO:0004108 citrate (Si)-synthase activity
GO:0016746 acyltransferase 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:0005737 cytoplasm
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:6abx, PDBe:6abx, PDBj:6abx
PDBsum6abx
PubMed30794680
UniProtA4YGX6

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