Structure of PDB 8qde Chain D Binding Site BS01

Receptor Information
>8qde Chain D (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGS
LFLQTPKIVADKDYSVTANSKIVVVTAGVVQRNVNVFKFIIPQIVKYSPD
CIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGI
HPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNWKEVHKMV
VESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIE
NEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDLE
NLYFQGLE
Ligand information
Ligand IDNAI
InChIInChI=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
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(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 3.341NC(=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 1.5.0c1nc(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 3.341NC(=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
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain8qde Chain D Residue 401 [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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PDB8qde Crystal structure of a truncated human L-Lactate Dehydrogenase B protein in complex with NADH and oxamate
Resolution2.98 Å
Binding residue
(original residue number in PDB)		G29 Q30 V31 D52 V53 T95 A96 G97 V116 I120 V136 S137 N138 H193 T248 I252
Binding residue
(residue number reindexed from 1)		G10 Q11 V12 D33 V34 T76 A77 G78 V86 I90 V106 S107 N108 H163 T214 I218
Annotation score4
External links
PDB RCSB:8qde, PDBe:8qde, PDBj:8qde
PDBsum8qde
PubMed
UniProtP07195|LDHB_HUMAN L-lactate dehydrogenase B chain (Gene Name=LDHB)

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