Structure of PDB 6bol Chain A Binding Site BS01

Receptor Information
>6bol Chain A (length=433) Species: 451804 (Aspergillus fumigatus A1163) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPDLKTALKAVIPAKRELFKQVKERSDEVIGEVKVANVIGGMRGLKSMLW
EGSVLDPEEGIRFHGKTIKDCQKELPKGTSGTEMLPEAMFWLLLTGQVPS
TNQVRAFSRELAEQSHLPQHILDLIKSFPRSMHPMTQLSIAVAALNTESK
FAKAYEKGLSKADYWEPTFDDSISLLAKIPRVAALVFRPDEVDQVGTQAL
DASQDWSYNFAELLGKGGKENQDFHDLLRLYLALHGDHEGGNVSAHATHL
VGSALSDPFLSYSAGLLGLAGPLHGLAAQEVLRWILAMQDKIGTKFTDDD
VRNYLWDTLKSGRVVPGYGHGVLRKPDPRFQALMDFAATRPDVLANPVFQ
LVKKNSEIAPAVLTEHGKTKNPHPNVDAASGVLFYHYAFQQPLYYTVTFG
VSRALGPLVQLIWDRALGLPIERPKSINLLGLK
Ligand information
Ligand IDOAA
InChIInChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-1
InChIKeyKHPXUQMNIQBQEV-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 10.04[O-]C(=O)CC(=O)C(=O)O
OpenEye OEToolkits 1.5.0C(C(=O)C(=O)O)C(=O)[O-]
CACTVS 3.341OC(=O)C(=O)CC([O-])=O
FormulaC4 H3 O5
NameOXALOACETATE ION
ChEMBL
DrugBankDB02637
ZINC
PDB chain6bol Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bol Comparative studies of Aspergillus fumigatus 2-methylcitrate synthase and human citrate synthase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		K46 H95
Binding residue
(residue number reindexed from 1)		K15 H64
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S275 H305 H351 R360 D408
Catalytic site (residue number reindexed from 1) S244 H274 H320 R329 D377
Enzyme Commision number 2.3.3.16: citrate synthase (unknown stereospecificity).
2.3.3.5: 2-methylcitrate synthase.
Gene Ontology
Molecular Function
GO:0004108 citrate (Si)-synthase activity
GO:0016740 transferase activity
GO:0036440 citrate synthase activity
GO:0042802 identical protein binding
GO:0046912 acyltransferase activity, acyl groups converted into alkyl on transfer
GO:0050440 2-methylcitrate synthase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006099 tricarboxylic acid cycle
GO:0019629 propionate catabolic process, 2-methylcitrate cycle
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6bol, PDBe:6bol, PDBj:6bol
PDBsum6bol
PubMed31141475
UniProtB0YD89|PRPC_ASPFC 2-methylcitrate synthase, mitochondrial (Gene Name=mcsA)

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