Structure of PDB 5bq2 Chain D Binding Site BS01

Receptor Information
>5bq2 Chain D (length=425) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHMDKLIITGGNRLDGEIRISGAKNSALPILAATLLADTPVTVCNLPH
LHDITTMIELFGRMGVQPIIDEKLNVEVDASSIKTLVAPYELVKTMRASI
LVLGPMLARFGEAEVALPGGCAIGSRPVDLHIRGLEAMGAQIEVEGGYIK
AKAPAGGLRGGHFFFDTVSVTGTENLMMAAALANGRTVLQNAAREPEVVD
LANCLNAMGANVQGAGSDTIVIEGVKRLGGARYDVLPDRIETGTYLVAAA
ATGGRVKLKDTDPTILEAVLQKLEEAGAHISTGSNWIELDMKGNRPKAVN
VRTAPYPAFPTDMQAQFISMNAVAEGTGAVIETVFENRFMHVYEMNRMGA
QILVEGNTAIVTGVPKLKGAPVMATDLRASASLVIAGLVAEGDTLIDRIY
HIDRGYECIEEKLQLLGAKIRRVPG
Ligand information
Ligand IDEPU
InChIInChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1
InChIKeyBEGZZYPUNCJHKP-DBYWSUQTSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH]1[CH](O[CH](CO)[CH](O)[CH]1OC(=C)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 1.5.0CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)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)OC(=C)C(=O)O
ACDLabs 10.04O=P(OC1OC(C(O)C(O/C(=C)C(=O)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](CO)[C@@H](O)[C@@H]1OC(=C)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
FormulaC20 H29 N3 O19 P2
NameURIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC ACID;
ENOLPYRUVYL-URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
ChEMBL
DrugBank
ZINCZINC000024684039
PDB chain5bq2 Chain D Residue 501 [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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PDB5bq2 Crystal structure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase (UDP-N-acetylglucosamine enolpyruvyl transferase, EPT) from Pseudomonas aeruginosa
Resolution1.7 Å
Binding residue
(original residue number in PDB)		K22 N23 R122 P123 V124 D125 L126 S165 V166 T167 D308 F331 L373
Binding residue
(residue number reindexed from 1)		K26 N27 R126 P127 V128 D129 L130 S169 V170 T171 D312 F335 L377
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K22 N23 C117 R122 D308 R400
Catalytic site (residue number reindexed from 1) K26 N27 C121 R126 D312 R404
Enzyme Commision number 2.5.1.7: UDP-N-acetylglucosamine 1-carboxyvinyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008760 UDP-N-acetylglucosamine 1-carboxyvinyltransferase activity
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
Biological Process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0019277 UDP-N-acetylgalactosamine biosynthetic process
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5bq2, PDBe:5bq2, PDBj:5bq2
PDBsum5bq2
PubMed
UniProtQ9HVW7|MURA_PSEAE UDP-N-acetylglucosamine 1-carboxyvinyltransferase (Gene Name=murA)

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