Structure of PDB 5acn Chain A Binding Site BS02

Receptor Information
>5acn Chain A (length=754) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QRAKVAMSHFEPHEYIRYDLLEKNIDIVRKRLNRPLTLSEKIVYGHLDDP
ANQEIERGKTYLRLRPDRVAMQDATAQMAMLQFISSGLPKVAVPSTIHCD
HLIEAQLGGEKDLRRAKDINQEVYNFLATAGAKYGVGFWRPGSGIIHQII
LENYAYPGVLLIGTDSHTPNGGGLGGICIGVGGADAVDVMAGIPWELKCP
KVIGVKLTGSLSGWTSPKDVILKVAGILTVKGGTGAIVEYHGPGVDSISC
TGMATICNMGAEIGATTSVFPYNHRMKKYLSKTGRADIANLADEFKDHLV
PDPGCHYDQVIEINLSELKPHINGPFTPDLAHPVAEVGSVAEKEGWPLDI
RVGLIGSCTNSSYEDMGRSAAVAKQALAHGLKCKSQFTITPGSEQIRATI
ERDGYAQVLRDVGGIVLANACGPCIGQWDRKDIKKGEKNTIVTSYNRNFT
GRNDANPETHAFVTSPEIVTALAIAGTLKFNPETDFLTGKDGKKFKLEAP
DADELPRAEFDPGQDTYQHPPKDSSGQRVDVSPTSQRLQLLEPFDKWDGK
DLEDLQILIKVKGKCTTDHISAAGPWLKFRGHLDNISNNLLIGAINIENR
KANSVRNAVTQEFGPVPDTARYYKQHGIRWVVIGDENYGEGSSREHSALE
PRHLGGRAIITKSFARIHETNLKKQGLLPLTFADPADYNKIHPVDKLTIQ
GLKDFAPGKPLKCIIKHPNGTQETILLNHTFNETQIEWFRAGSALNRMKE
LQQK
Ligand information
Ligand IDTRC
InChIInChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKQTIIICEAUMSDG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CC(CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(C(CC(=O)O)C(=O)O)C(=O)O
ACDLabs 10.04O=C(O)CC(C(=O)O)CC(=O)O
FormulaC6 H8 O6
NameTRICARBALLYLIC ACID
ChEMBLCHEMBL1236394
DrugBankDB04562
ZINCZINC000000334493
PDB chain5acn Chain A Residue 899 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5acn Structure of activated aconitase: formation of the [4Fe-4S] cluster in the crystal.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K198 G235 R666
Binding residue
(residue number reindexed from 1)		K198 G235 R666
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D100 H101 D165 R447 S642 R644
Catalytic site (residue number reindexed from 1) D100 H101 D165 R447 S642 R644
Enzyme Commision number 4.2.1.3: aconitate hydratase.
Gene Ontology
Molecular Function
GO:0003994 aconitate hydratase activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006099 tricarboxylic acid cycle
Cellular Component
GO:0005739 mitochondrion
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:5acn, PDBe:5acn, PDBj:5acn
PDBsum5acn
PubMed2726740
UniProtP16276|ACON_PIG Aconitate hydratase, mitochondrial (Gene Name=ACO2)

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