Structure of PDB 4kp1 Chain A Binding Site BS02

Receptor Information
>4kp1 Chain A (length=423) Species: 243232 (Methanocaldococcus jannaschii DSM 2661) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMTIVEKILAKASGKKEVSPGDIVMANIDVAMVHDITGPLTVNTLKEYGI
EKVWNPEKIVILFDHQVPADSIKAAENHILMRKFVKEQGIKYFYDIREGV
CHQVLPEKGHVAPGEVVVGADSHTCTHGAFGAFATGIGSTDMAHVFATGK
LWFKVPETIYFNITGDLQPYVTSKDVILSIIGEVGVDGATYKACQFGGET
VKKMSIASRMTMTNMAIEMGGKTGIIEPDEKTIQYVKEAMKKHGTERPFE
VIKGDEDAEFAEVYEIEADKIEPVFACPHNVDNVKQAREVAGKPIDQVFI
GSCTNGRLEDLRMAIKIIEKHGGIADDVRVVVTPASREEYLKALKEGIIE
KFLKYGCVVTNPSCSACMGSLYGVLGPGEVCVSTSNRNFRGRQGSLEAEI
YLASPITAAACAVKGELVDPRDL
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain4kp1 Chain A Residue 506 [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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PDB4kp1 Structural characterization and comparison of the large subunits of IPM isomerase and homoaconitase from Methanococcus jannaschii
Resolution1.8 Å
Binding residue
(original residue number in PDB)		C304 T305 R388
Binding residue
(residue number reindexed from 1)		C303 T304 R387
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D65 H66 D122 R388
Catalytic site (residue number reindexed from 1) D64 H65 D121 R387
Enzyme Commision number 4.2.1.31: maleate hydratase.
4.2.1.33: 3-isopropylmalate dehydratase.
4.2.1.35: (R)-2-methylmalate dehydratase.
Gene Ontology
Molecular Function
GO:0003861 3-isopropylmalate dehydratase activity
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
GO:0046872 metal ion binding
GO:0047508 (R)-2-methylmalate dehydratase activity
GO:0050075 maleate hydratase activity
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009097 isoleucine biosynthetic process
GO:0009098 L-leucine biosynthetic process
GO:0019752 carboxylic acid metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4kp1, PDBe:4kp1, PDBj:4kp1
PDBsum4kp1
PubMed24699638
UniProtP81291|LEUC_METJA Isopropylmalate/citramalate isomerase large subunit (Gene Name=leuC)

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