Structure of PDB 4xxv Chain A Binding Site BS01

Receptor Information
>4xxv Chain A (length=356) Species: 271848 (Burkholderia thailandensis E264) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMKIAVLPGDGIGPEIVNEAVKVLNALDEKFELEHAPVGGAGYEASGHPL
PDATLALAKEADAILFGAVGDWKYDSLERALRPEQAILGLRKHLELFANF
RPAICYPQLVDASPLKPELVAGLDILIVRELNGDIYFGQPRGVRAAPDGP
FAGEREGFDTMRYSEPEVRRIAHVAFQAAQKRAKKLLSVDKSNVLETSQF
WRDVMIDVSKEYADVELSHMYVDNAAMQLAKAPKQFDVIVTGNMFGDILS
DEASMLTGSIGMLPSASLDKNNKGLYEPSHGSAPDIAGKGIANPLATILS
AAMLLRYSLNRAEQADRIERAVKTVLEQGYRTGDIATPGCRQVGTAAMGD
AVVAAL
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain4xxv Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xxv Crystal structure of 3-isopropylmalate dehydrogenase from Burkholderia thailandensis in complex with NAD
Resolution1.7 Å
Binding residue
(original residue number in PDB)		N192 Y220 N223
Binding residue
(residue number reindexed from 1)		N193 Y221 N224
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y135 K190 D222 D246 D250
Catalytic site (residue number reindexed from 1) Y136 K191 D223 D247 D251
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:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding
GO:0051287 NAD binding
Biological Process
GO:0009098 L-leucine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
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:4xxv, PDBe:4xxv, PDBj:4xxv
PDBsum4xxv
PubMed
UniProtQ2T7H6|LEU3_BURTA 3-isopropylmalate dehydrogenase (Gene Name=leuB)

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