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Structure of PDB 1c96 Chain A Binding Site BS02

Receptor Information
>1c96 Chain A (length=753) Species: 9913 (Bos taurus) [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
ADELPRAEFDPGQDTYQHPPKDSSGQRVAVSPTSQRLQLLEPFDKWDGKD
LEDLQILIKVKGKCTTDHISAAGPWLKFRGHLDNISNNLLIGAINIENRK
ANSVRNAVTQEFGPVPDTARYYKQHGIRWVVIGDENYGEGASREHSALEP
RHLGGRAIITKSFARIHETNLKKQGLLPLTFADPADYNKIHPVDKLTIQG
LKDFAPGKPLKCIIKHPNGTQETILLNHTFNETQIEWFRAGSALNRMKEL
QQK
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain1c96 Chain A Residue 755 [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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PDB1c96 The mechanism of aconitase: 1.8 A resolution crystal structure of the S642a:citrate complex.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		H101 D165 H167 S357 C358 C421 C424 I425
Binding residue
(residue number reindexed from 1)		H100 D164 H166 S356 C357 C420 C423 I424
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D100 H101 D165 R447 A642 R644
Catalytic site (residue number reindexed from 1) D99 H100 D164 R446 A641 R643
Enzyme Commision number 4.2.1.3: aconitate hydratase.
Gene Ontology
Molecular Function
GO:0003994 aconitate hydratase activity
GO:0005506 iron ion binding
GO:0008198 ferrous iron binding
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0051538 3 iron, 4 sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006099 tricarboxylic acid cycle
GO:0006101 citrate metabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1c96, PDBe:1c96, PDBj:1c96
PDBsum1c96
PubMed10631981
UniProtP20004|ACON_BOVIN Aconitate hydratase, mitochondrial (Gene Name=ACO2)

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