Structure of PDB 1b0m Chain A Binding Site BS01

Receptor Information
>1b0m Chain A (length=753) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAKVAMSHFEPHEYIRYDLLEKNIDIVRKRLNRPLTLSEKIVYGHLDDPA
NQEIERGKTYLRLRPDRVAMQDATAQMAMLQFISSGLPKVAVPSTIHCDH
LIEAQLGGEKDLRRAKDINQEVYNFLATAGAKYGVGFWRPGSGIIHQIIL
ENYAYPGVLLIGTDSHTPNGGGLGGICIGVGGADAVDVMAGIPWELKCPK
VIGVKLTGSLSGWTSPKDVILKVAGILTVKGGTGAIVEYHGPGVDSISCT
GMATICNMGAEIGATTSVFPYNHRMKKYLSKTGRADIANLADEFKDHLVP
DPGCHYDQVIEINLSELKPHINGPFTPDLAHPVAEVGSVAEKEGWPLDIR
VGLIGSCTNSSYEDMGRSAAVAKQALAHGLKCKSQFTITPGSEQIRATIE
RDGYAQVLRDVGGIVLANACGPCIGQWDRKDIKKGEKNTIVTSYNRNFTG
RNDANPETHAFVTSPEIVTALAIAGTLKFNPETDFLTGKDGKKFKLEAPD
ADELPRAEFDPGQDTYQHPPKDSSGQRVDVSPTSQRLQLLEPFDKWDGKD
LEDLQILIKVKGKCTTDHISAAGPWLKFRGHLDNISNNLLIGAINIENRK
ANSVRNAVTQEFGPVPDTARYYKQHGIRWVVIGDENYGEGSSQEHSALEP
RHLGGRAIITKSFARIHETNLKKQGLLPLTFADPADYNKIHPVDKLTIQG
LKDFAPGKPLKCIIKHPNGTQETILLNHTFNETQIEWFRAGSALNRMKEL
QQK
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 chain1b0m Chain A Residue 756 [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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PDB1b0m The mechanism of aconitase: 1.8 A resolution crystal structure of the S642a:citrate complex.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Q72 H101 D165 S166 R452 R580 S642 S643 Q644
Binding residue
(residue number reindexed from 1)		Q71 H100 D164 S165 R451 R579 S641 S642 Q643
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D100 H101 D165 R447 S642 Q644
Catalytic site (residue number reindexed from 1) D99 H100 D164 R446 S641 Q643
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:1b0m, PDBe:1b0m, PDBj:1b0m
PDBsum1b0m
PubMed10631981
UniProtP16276|ACON_PIG Aconitate hydratase, mitochondrial (Gene Name=ACO2)

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