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Structure of PDB 1guz Chain B Binding Site BS01

Receptor Information
>1guz Chain B (length=296) Species: 1098,194439 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKITVIGAGNVGATTAFRLAEKQLARELVLLDVVEGIPQGKALDMYESGP
VGLFDTKVTGSNDYADTANSDIVIITAGLDLLMKNAGIVKEVTDNIMKHS
KNPIIIVVSNPLDIMTHVAWVRSGLPKERVIGMAGVLDAARFRSFIAMEL
GVSMQDINACVLGGHGDAMVPVVKYTTVAGIPISDLLPAETIDKLVERTR
NGGAEIVEHLKQGSAFYAPASSVVEMVESIVLDRKRVLPCAVGLEGQYGI
DKTFVGVPVKLGRNGVEQIYEINLDQADLDLLQKSAKIVDENCKML
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 chain1guz Chain B Residue 1306 [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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PDB1guz Structural Basis for Thermophilic Protein Stability: Structures of Thermophilic and Mesophilic Malate Dehydrogenases
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G9 N10 V11 D32 V33 T76 A77 I97 E100 V117 N119 M142 H174 P228
Binding residue
(residue number reindexed from 1)		G9 N10 V11 D32 V33 T76 A77 I88 E91 V108 N110 M133 H165 P219
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D147 R150 H174
Catalytic site (residue number reindexed from 1) D138 R141 H165
Enzyme Commision number 1.1.1.37: malate dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
Biological Process
GO:0019752 carboxylic acid metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1guz, PDBe:1guz, PDBj:1guz
PDBsum1guz
PubMed12054817
UniProtP0C890;
P80039|MDH_CHLTE Malate dehydrogenase (Gene Name=mdh)

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