Structure of PDB 3vcy Chain D Binding Site BS01

Receptor Information
>3vcy Chain D (length=419) Species: 388396 (Aliivibrio fischeri MJ11) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDKFRIQGSDKPLSGEVTISGAKNAALPILFASLLAEEPVEVANVPKLRD
VDTTMELLKRLGAEVSRNGSVHIDASGVNDFCAPYDLVKTMRASIWALGP
LVARFGKGQVSLPGGCAIGARPVDLHIHGLEQLGATIKLEEGYVKAEVDG
RLKGAHIVMDKVSVGATITVMCAATLAEGTTVLENAAREPEIVDTANFLN
AIGAKVSGMGTDTITIEGVERLGGGYHEVVADRIETGTFLVAAAVSGGKI
VCKNTKAHLLEAVLAKLEEAGADVQTGDDWISLDMTGRELKAVNIRTAPH
PAFPTDMQAQFTLLNMMAKGSGIITETIFENRFMHIPELQRMGAHAEIEG
NTAICGDTDGLSGAQVMATDLRASASLVIAGCIAKGETIVDRIYHIDRGY
DKIEDKLTALGANIERVHS
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 chain3vcy Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vcy Structure of MurA (UDP-N-acetylglucosamine enolpyruvyl transferase) from Vibrio fischeri in complex with substrate UDP-N-acetylglucosamine and the drug fosfomycin.
Resolution1.925 Å
Binding residue
(original residue number in PDB)		N24 W96 A120 R121 P122 V123 D124 L125 S163 V164 G165 D306 I328
Binding residue
(residue number reindexed from 1)		N24 W96 A120 R121 P122 V123 D124 L125 S163 V164 G165 D306 I328
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K23 N24 D50 A93 C116 R121 H300 D306 R398
Catalytic site (residue number reindexed from 1) K23 N24 D50 A93 C116 R121 H300 D306 R398
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:3vcy, PDBe:3vcy, PDBj:3vcy
PDBsum3vcy
PubMed22505403
UniProtB5F9P4|MURA_ALIFM UDP-N-acetylglucosamine 1-carboxyvinyltransferase (Gene Name=murA)

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