Structure of PDB 8qde Chain B Binding Site BS01

Receptor Information

>8qde Chain B (length=319) Species: 9606 (Homo sapiens)

NNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGS
LFLQTPKIVADKDYSVTANSKIVVVTAGVRQRLNLVQRNVNVFKFIIPQI
VKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLM
AEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDS
ENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVS
TMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLW
DIQKDLKDLENLYFQGLEH

Ligand information

• Ligand ID: NAI
• InChI: InChI=1S/C21H29N7O14P2/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/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: BOPGDPNILDQYTO-NNYOXOHSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
  CACTVS 3.341: NC(=O)C1=CN(C=CC1)[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: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
  CACTVS 3.341: NC(=O)C1=CN(C=CC1)[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
• Formula: C21 H29 N7 O14 P2
• Name: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
  NADH
• ChEMBL: CHEMBL1234616
• DrugBank: DB00157
• ZINC: ZINC000008215403
• PDB chain: 8qde Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8qde Crystal structure of a truncated human L-Lactate Dehydrogenase B protein in complex with NADH and oxamate
• Resolution: 2.98 Å
• Binding residue (original residue number in PDB): Q30 V31 D52 V53 T95 A96 G97 V98 R99 V116 V136 S137 N138 I252
• Binding residue (residue number reindexed from 1): Q11 V12 D33 V34 T76 A77 G78 V79 R80 V92 V112 S113 N114 I228
• Annotation score: 4

External links

• PDB: RCSB:8qde, PDBe:8qde, PDBj:8qde
• PDBsum: 8qde
• UniProt: P07195|LDHB_HUMAN L-lactate dehydrogenase B chain (Gene Name=LDHB)