Structure of PDB 1nis Chain A Binding Site BS02

Receptor Information
>1nis 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
DSGCHYDQLIEINLSELKPHINGPFTPDLAHPVAEVGSVAEKEGWPLDIR
VGLIGSCTNSSYEDMGRSAAVAKQALAHGLKCKSQFTITPGSEQIRATIE
RDGYAQVLRDVGGIVLANACGPCIGQWDRKDIKKGEKNTIVTSYNRNFTG
RNDANPETHAFVTSPEIVTALAIAGTLKFNPETDFLTGKDGKKFKLEAPD
ADELPRAEFDPGQDTYQHPPKDSSGQRVDVSPTSQRLQLLEPFDKWDGKD
LEDLQILIKVKGKCTTDHISAAGPWLKFRGHLDNISNNLLIGAINSENRK
ANSVRNAVTQEFGPVPDTARYYKQHGIRWVVIGDENYGEGSSREHRALEP
RFLGGRAIITKSFARIHETNLKKQGLLPLTFADPADYNKIHPVDKLTIQG
LKDFAPGKPLTCIIKHPNGTQETILLNHTFNETQIEWFRAGSALNRMKEL
QQK
Ligand information
Ligand IDNTC
InChIInChI=1S/C5H7NO7/c7-3(8)1-5(11,4(9)10)2-6(12)13/h11H,1-2H2,(H,7,8)(H,9,10)/t5-/m1/s1
InChIKeyMTIGFRIXIPBOPZ-RXMQYKEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)C[C@@](O)(C[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 1.5.0C(C(=O)O)C(C[N+](=O)[O-])(C(=O)O)O
CACTVS 3.341OC(=O)C[C](O)(C[N+]([O-])=O)C(O)=O
ACDLabs 10.04O=C(O)CC(O)(C(=O)O)C[N+](=O)[O-]
OpenEye OEToolkits 1.5.0C(C(=O)O)[C@@](C[N+](=O)[O-])(C(=O)O)O
FormulaC5 H7 N O7
Name2-HYDROXY-2-NITROMETHYL SUCCINIC ACID
ChEMBL
DrugBank
ZINC
PDB chain1nis 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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PDB1nis Crystal structures of aconitase with trans-aconitate and nitrocitrate bound.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Q72 H101 D165 S166 R447 R452 R580 S642 S643
Binding residue
(residue number reindexed from 1)		Q71 H100 D164 S165 R446 R451 R579 S641 S642
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D100 H101 D165 R447 S642 R644
Catalytic site (residue number reindexed from 1) D99 H100 D164 R446 S641 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
View graph for
Cellular Component
External links
PDB RCSB:1nis, PDBe:1nis, PDBj:1nis
PDBsum1nis
PubMed8151704
UniProtP20004|ACON_BOVIN Aconitate hydratase, mitochondrial (Gene Name=ACO2)

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