Structure of PDB 3vml Chain A Binding Site BS01

Receptor Information
>3vml Chain A (length=363) Species: 43661,211586 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSYQIAVLAGDGIGPEVMAEARKVLKAVEARFGLNIEYTEYDVGGIAIDN
HGCPLPEATLKGCEAADAVLFGSVGGPKWEHLPPNDQPERGALLPLRGHF
ELFCNMRPAKLHPGLEHMSPLRSDISEKGFDILCVRELTGGIYFGKPKGR
QGEGENEEAFDTMRYSRKEIRRIAKIAFESAQGRRKKVTSVDKANVLACS
VLWREVVEEVAKDYPDVELEHIYIDNATMQLLRRPNEFDVMLCSNLFGDI
VSDEIAMLTGSMGLLASISMNSQGFGMYEPAGGSAPDIAGQGIANPVAQI
LSAALLLRHSLKLEDAALAIEAAVSKALNSGYLTGELLSSDQRHKAKTTV
QMGDFIADAVKAG
Ligand information
Ligand IDIPM
InChIInChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1
InChIKeyRNQHMTFBUSSBJQ-CRCLSJGQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)[CH]([CH](O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)[C@@H]([C@H](C(=O)O)O)C(=O)O
CACTVS 3.341CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(O)C(C(=O)O)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(C(=O)O)O)C(=O)O
FormulaC7 H12 O5
Name3-ISOPROPYLMALIC ACID
ChEMBLCHEMBL376564
DrugBank
ZINCZINC000000902052
PDB chain3vml Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3vml Structure analysis of chimeric 3-isopropylmalate dehydrogenase between the obligate piezophile Shewanella benthica DB21MT-2 and the nonpiezophile Shewanella oneidensis MR-1
Resolution1.56 Å
Binding residue
(original residue number in PDB)		R97 R136 Y143 D249
Binding residue
(residue number reindexed from 1)		R97 R136 Y143 D249
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y143 K193 D225 D249 D253
Catalytic site (residue number reindexed from 1) Y143 K193 D225 D249 D253
Enzyme Commision number 1.1.1.85: 3-isopropylmalate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003862 3-isopropylmalate dehydrogenase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0051287 NAD binding
Biological Process
GO:0009098 L-leucine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3vml, PDBe:3vml, PDBj:3vml
PDBsum3vml
PubMed
UniProtD2YZL2;
Q8E9N3|LEU3_SHEON 3-isopropylmalate dehydrogenase (Gene Name=leuB)

[Back to BioLiP]