Structure of PDB 5acn Chain A Binding Site BS01

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 IDF3S
InChIInChI=1S/3Fe.4S
InChIKeyFCXHZBQOKRZXKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385S1[Fe]S[Fe]2S[Fe]1S2
OpenEye OEToolkits 2.0.7S1[Fe]2S[Fe]3[S]2[Fe]1S3
FormulaFe3 S4
NameFE3-S4 CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain5acn Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		I145 H147 H167 C358 C421 C424 N446
Binding residue
(residue number reindexed from 1)		I145 H147 H167 C358 C421 C424 N446
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
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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