Structure of PDB 6zld Chain B Binding Site BS02

Receptor Information
>6zld Chain B (length=314) 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
DGLEAEYDYIKQLY
Ligand information
Ligand IDUGA
InChIInChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1
InChIKeyHDYANYHVCAPMJV-LXQIFKJMSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C3OC(OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O)C(O)C(O)C3O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O
CACTVS 3.341O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C(O)=O)O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O
FormulaC15 H22 N2 O18 P2
NameURIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID;
UDP-GLUCURONIC ACID
ChEMBLCHEMBL228057
DrugBankDB03041
ZINCZINC000008215691
PDB chain6zld Chain B Residue 802 [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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PDB6zld Crystallographic snapshots of UDP-glucuronic acid 4-epimerase ligand binding, rotation, and reduction.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		P85 V87 R88 T126 S127 S128 Y149 F177 T178 R185 M188 A189 R192 T204 F206 Q211 R213 I250 E276
Binding residue
(residue number reindexed from 1)		P85 V87 R88 T126 S127 S128 Y149 F177 T178 R185 M188 A189 R192 T204 F206 Q211 R213 I250 E276
Annotation score4
External links