Structure of PDB 1iy8 Chain B Binding Site BS01

Receptor Information

>1iy8 Chain B (length=258) Species: 144185 (Leifsonia aquatica)

RFTDRVVLITGGGSGLGRATAVRLAAEGAKLSLVDVSSEGLEASKAAVLE
TAPDAEVLTTVADVSDEAQVEAYVTATTERFGRIDGFFNNAGIEGKQNPT
ESFTAAEFDKVVSINLRGVFLGLEKVLKIMREQGSGMVVNTASVGGIRGI
GNQSGYAAAKHGVVGLTRNSAVEYGRYGIRINAIAPGAIWTPMVENSMKQ
LDPENPRKAAEEFIQVNPSKRYGEAPEIAAVVAFLLSDDASYVNATVVPI
DGGQSAAY

Ligand information

• Ligand ID: NAD
• InChI: InChI=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
• InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-N
• SMILES:
  CACTVS 3.341: NC(=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 1.5.0: c1cc(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 3.341: NC(=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 1.5.0: c1cc(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
• Formula: C21 H27 N7 O14 P2
• Name: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
• ChEMBL: CHEMBL1234613
• DrugBank: DB14128
• PDB chain: 1iy8 Chain B Residue 2268

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1iy8 The Crystal Structure and Stereospecificity of Levodione Reductase from Corynebacterium aquaticum M-13
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): G20 S23 G24 L25 D44 V45 A71 D72 V73 N99 A100 T150 S152 Y165 K169 P195 G196 T200 P201 M202
• Binding residue (residue number reindexed from 1): G11 S14 G15 L16 D35 V36 A62 D63 V64 N90 A91 T141 S143 Y156 K160 P186 G187 T191 P192 M193
• Annotation score: 4
• Binding affinity: MOAD: Ki=23.8mM

Enzymatic activity

• Catalytic site (original residue number in PDB): G24 S152 Q162 Y165 K169
• Catalytic site (residue number reindexed from 1): G15 S143 Q153 Y156 K160
• Enzyme Commision number: 1.1.1.-

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity
• GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor

External links

• PDB: RCSB:1iy8, PDBe:1iy8, PDBj:1iy8
• PDBsum: 1iy8
• PubMed: 12621044
• UniProt: Q9LBG2|LVR_LEIAQ Levodione reductase (Gene Name=lvr)