Structure of PDB 6bwc Chain D Binding Site BS02

Receptor Information
>6bwc Chain D (length=324) Species: 1218175 (Bacillus thuringiensis HD-771) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFFKDKNVLIIGGTGTIGKSILSNVLQEKPKVVRVFSRSEYNQFLLQEEF
RDKNRNIRYLIGDIRNYDRVFSAMENIDYVFHVAAMKHVSFCEYNPFEAV
LTNIFGTQNVIKAAIAQKVKKVVFTSSNAAISPTNNYGATKLTAERLITS
AEYSKGSSETTFTSVRFGNVMGSRGSVIPLFENQIKENQKITVTDLSMSR
FMMTLNQATMLTIEAMKIAKGGETFILKMPVISLNDLSEVMIEEVTKLYG
ENIKIEEIGLKPGEKMYEELMTHDESLQAFELPDMFIIPSPLAKRAKAGF
YRSDNQNAISKEELRNLILNQQLL
Ligand information
Ligand IDUD1
InChIInChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyLFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[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 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
FormulaC17 H27 N3 O17 P2
NameURIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
ChEMBLCHEMBL388154
DrugBankDB03397
ZINCZINC000008551100
PDB chain6bwc 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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PDB6bwc Molecular architectures of Pen and Pal: Key enzymes required for CMP-pseudaminic acid biosynthesis in Bacillus thuringiensis.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		K87 H88 S127 N128 Y137 N169 S176 V177 L180 T192 T194 M198 R200 L234 E267
Binding residue
(residue number reindexed from 1)		K87 H88 S127 N128 Y137 N169 S176 V177 L180 T192 T194 M198 R200 L234 E264
Annotation score4
External links