Structure of PDB 4r7u Chain A Binding Site BS02

Receptor Information
>4r7u Chain A (length=418) Species: 243277 (Vibrio cholerae O1 biovar El Tor str. N16961) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEKFRVIGSTQPLQGEVTISGAKNAALPILFASILAEEPVEVANVPHLRD
IDTTMELLERLGAKVERNGSVHVDAGPINQYCAPYDLVKTMRASIWALGP
LVARFGQGQVSLPGGCAIGARPVDLHIHGLEQLGATITLEDGYVKAHVDG
RLQGAHIVMDKVSVGATITIMCAATLAEGTTVLDNAAREPEIVDTAMFLN
KLGAKISGAGTDSITIEGVERLGGGKHAVVPDRIETGTFLVAAAVSRGKI
VCRNTHAHLLEAVLAKLEEAGAEIECGEDWISLDMTGRELKAVTVRTAPH
PGFPTDMQAQFTLLNMMAKGGGVITETIFENRFMHVPELKRMGAKAEIEG
NTVICGDVDRLSGAQVMATDLRASASLVIAGCIAKGETIVDRIYHIDRGY
ERIEDKLSALGANIERFR
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 chain4r7u Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4r7u Structure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase from Vibrio cholerae in complex with substrate UDP-N-acetylglucosamine and the drug fosfomycin
Resolution2.45 Å
Binding residue
(original residue number in PDB)		N24 W96 R121 P122 V123 D124 L125 K161 S163 V164 G165 D306 I328
Binding residue
(residue number reindexed from 1)		N24 W96 R121 P122 V123 D124 L125 K161 S163 V164 G165 D306 I328
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K23 N24 D50 A93 C116 R121 D306 I328 R398
Catalytic site (residue number reindexed from 1) K23 N24 D50 A93 C116 R121 D306 I328 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:4r7u, PDBe:4r7u, PDBj:4r7u
PDBsum4r7u
PubMed
UniProtQ9KP62|MURA_VIBCH UDP-N-acetylglucosamine 1-carboxyvinyltransferase (Gene Name=murA)

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