Structure of PDB 6zll Chain A Binding Site BS02

Receptor Information
>6zll Chain A (length=321) Species: 1053203 (Bacillus cereus HuA2-4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKILVTGAAGFIGSHLCQALLKNSAYHVVGIDHFIGPTPATLKTGNIQSL
ELNSRFQFIREDILNTDLSKLLQDIDVVYHLAAIPGVRTSWGKDFQPYVT
NNIMVTQQLLEACKHIKLDKFIHISTSSVYGEKSGAVSEDLLPIPLSPYG
VTKLSGEHLCHVYHKNFHIPIVILRYFTVYGPRQRPDMAFHRLIKQMLED
KPLTIFGDGTQTRDFTYIDDCIRGTVAALETKKNIIGEVINIGGKEQASI
LDIISMLEKISGKSATKNFLKSVPGEPKQTWADISKASTLLQYSPTVSLS
DGLEAEYDYIKQLYKGDAAWS
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 chain6zll Chain A Residue 402 [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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PDB6zll Crystallographic snapshots of UDP-glucuronic acid 4-epimerase ligand binding, rotation, and reduction.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		G7 G10 F11 I12 D32 H33 F34 I35 K43 D62 I63 L81 A82 A83 I124 T126 Y149 K153 Y176 V179 R185 M188
Binding residue
(residue number reindexed from 1)		G7 G10 F11 I12 D32 H33 F34 I35 K43 D62 I63 L81 A82 A83 I124 T126 Y149 K153 Y176 V179 R185 M188
Annotation score4
External links