Structure of PDB 1j49 Chain B Binding Site BS01

Receptor Information
>1j49 Chain B (length=332) Species: 1585 (Lactobacillus delbrueckii subsp. bulgaricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGV
VVYQQLDYIAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVP
VYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVG
VVGTGHIGQVFMQIMEGFGAKVITYDIFRNPELEKKGYYVDSLDDLYKQA
DVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLD
SGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAF
YTTHAVRNMVVKAFDNNLELVEGKEAETPVKV
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 chain1j49 Chain B Residue 360 [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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PDB1j49 Domain closure, substrate specificity and catalysis of D-lactate dehydrogenase from Lactobacillus bulgaricus.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y102 I107 G155 H156 I157 Y175 D176 I177 V207 P208 N213 V234 S235 R236 H297 A299 F300
Binding residue
(residue number reindexed from 1)		Y102 I107 G155 H156 I157 Y175 D176 I177 V207 P208 N213 V234 S235 R236 H297 A299 F300
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S103 R236 D260 E265 H297
Catalytic site (residue number reindexed from 1) S103 R236 D260 E265 H297
Enzyme Commision number 1.1.1.28: D-lactate dehydrogenase.
Gene Ontology
Molecular Function
GO:0008720 D-lactate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0051287 NAD binding

View graph for
Molecular Function
External links
PDB RCSB:1j49, PDBe:1j49, PDBj:1j49
PDBsum1j49
PubMed12054772
UniProtP26297|LDHD_LACDA D-lactate dehydrogenase (Gene Name=ldhA)

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