Structure of PDB 6cn1 Chain D Binding Site BS01

Receptor Information
>6cn1 Chain D (length=421) Species: 160488 (Pseudomonas putida KT2440) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDKLIITGGARLDGEIRISGAKNAALPILAATLLADGPVTVGNLPHLHDI
TTMIELFGRMGIEPVIDEKLSVEIDPRTIKTLVAPYELVKTMRASILVLG
PMVARFGEAEVALPGGCAIGSRPVDLHIRGLEAMGAKIEVEGGYIKAKAP
EGGLRGAHFFFDTVSVTGTENIMMAAALAKGRSVLQNAAREPEVVDLANF
INAMGGNIQGAGTDTITIDGVERLDSANYRVMPDRIETGTYLVAAAVTGG
RVKVKDTDPTILEAVLEKLKEAGADINTGEDWIELDMHGKRPKAVNLRTA
PYPAFPTDMQAQFISLNAIAEGTGAVIETIFENRFMHVYEMHRMGAQIQV
EGNTAIVTGVKALKGAPVMATDLRASASLVLSALVAEGDTLIDRIYHIDR
GYECIEEKLQMLGAKIRRVPG
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 chain6cn1 Chain D Residue 500 [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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PDB6cn1 2.75 Angstrom Resolution Crystal Structure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase from Pseudomonas putida in Complex with Uridine-diphosphate-2(n-acetylglucosaminyl) butyric acid, (2R)-2-(phosphonooxy)propanoic acid and Magnesium.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		K22 N23 S121 R122 P123 V124 D125 L126 S165 V166 T167 T307 D308 L373
Binding residue
(residue number reindexed from 1)		K22 N23 S121 R122 P123 V124 D125 L126 S165 V166 T167 T307 D308 L373
Annotation score3
Enzymatic activity
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
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Cellular Component
External links
PDB RCSB:6cn1, PDBe:6cn1, PDBj:6cn1
PDBsum6cn1
PubMed
UniProtQ88P88|MURA_PSEPK UDP-N-acetylglucosamine 1-carboxyvinyltransferase (Gene Name=murA)

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