Structure of PDB 2ldb Chain B Binding Site BS03

Receptor Information
>2ldb Chain B (length=301) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMD
FNHGKVFAPKPVDIWDYDDCRDADLVVICAGALDLVDKNIAIFRSIVESV
MASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLL
GEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKDLERIF
VNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLY
GERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFT
R
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 chain2ldb Chain B Residue 5 [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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PDB2ldb Structure determination and refinement of Bacillus stearothermophilus lactate dehydrogenase.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		G29 F30 V31 D52 A53 A96 A136 T137 N138 H193 I251
Binding residue
(residue number reindexed from 1)		G15 F16 V17 D38 A39 A80 A112 T113 N114 H169 I221
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D166 R169 H193
Catalytic site (residue number reindexed from 1) D142 R145 H169
Enzyme Commision number 1.1.1.27: L-lactate dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004459 L-lactate dehydrogenase activity
GO:0016491 oxidoreductase 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:0006089 lactate metabolic process
GO:0006090 pyruvate metabolic process
GO:0006096 glycolytic process
GO:0019752 carboxylic acid metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ldb, PDBe:2ldb, PDBj:2ldb
PDBsum2ldb
PubMed2330370
UniProtP00344|LDH_GEOSE L-lactate dehydrogenase (Gene Name=ldh)

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