Structure of PDB 6zla Chain B Binding Site BS01

Receptor Information
>6zla Chain B (length=306) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKILVTGAAGFIGSHLCQALLKNSAYHVVGIDHFIGPTPATLKTGNIQSL
ELNSRFQFIREDILNTDLSKLLQDIDVVYHLAAIPGWGKDFQPYVTNNIM
VTQQLLEACKHIKLDKFIHISTSSVYGEKSGAVSEDLLPIPLSPYGVTKL
SGEHLCHVYHKNFHIPIVILRYFTVYGPRQRPDMAFHRLIKQMLEDKPLT
IFGDGTQTRDFTYIDDCIRGTVAALETKKNIIGEVINIGGKEQASILDII
SMLEKISGKSATKNFLKPKQTWADISKASTLLQYSPTVSLSDGLEAEYDY
IKQLYK
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 chain6zla Chain B 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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PDB6zla Crystallographic snapshots of UDP-glucuronic acid 4-epimerase ligand binding, rotation, and reduction.
Resolution2.2 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 I120 T122 Y145 K149 Y172 V175 R181 M184
Annotation score4
External links