Structure of PDB 6bwl Chain A Binding Site BS02

Receptor Information
>6bwl Chain A (length=313) Species: 339854 (Bacillus thuringiensis serovar israelensis ATCC 35646) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKILVTGGAGFIGRWVVKRLLQDKHEVWILDNLANSTTANITEFAHDLNL
KQCIQGDIKDKKLVAQLFENNSFDLCYHLAASINVQDSIDDARATFENDT
IGTFNLLEQCLNYDVKMVFMSTCMVYDKATNIQGISELDPIKPASPYAGS
KIAAENMVLSYYYAYKLPVVVIRPFNTYGPFQKTGGEGGVVAIFINNKLD
NVPLNIYGDGKQTRDLLYVEDCADFVVAAGYSAKANGHIINAGTGQDISI
NKLAELISGNKVSIQHVTHIHPQSEIQKLLCNYEKAKTILNWEPKVSLED
GVIKTEEWIKSLK
Ligand information
Ligand IDUDP
InChIInChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyXCCTYIAWTASOJW-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.370O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
CACTVS 3.370O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
FormulaC9 H14 N2 O12 P2
NameURIDINE-5'-DIPHOSPHATE
ChEMBLCHEMBL130266
DrugBankDB03435
ZINCZINC000004490939
PDB chain6bwl 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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PDB6bwl Molecular architectures of Pen and Pal: Key enzymes required for CMP-pseudaminic acid biosynthesis in Bacillus thuringiensis.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		N176 G189 V190 N205 I206 Y207 Q212 R214 I250 E275
Binding residue
(residue number reindexed from 1)		N176 G189 V190 N205 I206 Y207 Q212 R214 I250 E275
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T122 C123 M124 Y147 K151
Catalytic site (residue number reindexed from 1) T122 C123 M124 Y147 K151
Enzyme Commision number 4.2.1.46: dTDP-glucose 4,6-dehydratase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008460 dTDP-glucose 4,6-dehydratase activity
GO:0016829 lyase activity

View graph for
Molecular Function
External links
PDB RCSB:6bwl, PDBe:6bwl, PDBj:6bwl
PDBsum6bwl
PubMed29266550
UniProtQ3ESA4

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