Structure of PDB 6boo Chain A Binding Site BS01

Receptor Information
>6boo Chain A (length=435) Species: 451804 (Aspergillus fumigatus A1163) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEPDLKTALKAVIPAKRELFKQVKERSDEVIGEVKVANVIGGMRGLKSML
WEGSVLDPEEGIRFHGKTIKDCQKELPKGTSGTEMLPEAMFWLLLTGQVP
STNQVRAFSRELAEQSHLPQHILDLIKSFPRSMHPMTQLSIAVAALNTES
KFAKAYEKGLSKADYWEPTFDDSISLLAKIPRVAALVFRPDEVDQVGTQA
LDASQDWSYNFAELLGKGGKENQDFHDLLRLYLALHGDHEGGNVSAHATH
LVGSALSDPFLSYSAGLLGLAGPLHGLAAQEVLRWILAMQDKIGTKFTDD
DVRNYLWDTLKSGRVVPGYGHGVLRKPDPRFQALMDFAATRPDVLANPVF
QLVKKNSEIAPAVLTEHGKTKNPHPNVDAASGVLFYHYGFQQPLYYTVTF
GVSRALGPLVQLIWDRALGLPIERPKSINLLGLKK
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 chain6boo 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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PDB6boo Comparative studies of Aspergillus fumigatus 2-methylcitrate synthase and human citrate synthase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N273 H305 H351
Binding residue
(residue number reindexed from 1)		N243 H275 H321
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S275 H305 H351 R360 D408
Catalytic site (residue number reindexed from 1) S245 H275 H321 R330 D378
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:6boo, PDBe:6boo, PDBj:6boo
PDBsum6boo
PubMed31141475
UniProtB0YD89|PRPC_ASPFC 2-methylcitrate synthase, mitochondrial (Gene Name=mcsA)

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