Structure of PDB 1q3g Chain I Binding Site BS01

Receptor Information
>1q3g Chain I (length=419) Species: 550 (Enterobacter cloacae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDKFRVQGPTRLQGEVTISGAKNAALPILFAALLAEEPVEIQNVPKLKDI
DTTMKLLTQLGTKVERDGSVWIDASNVNNFSAPYDLVKTMRASIWALGPL
VARFGQGQVSLPGGCAIGARPVDLHIFGLEKLGAEIKLEEGYVKASVNGR
LKGAHIVMDKVSVGATVTIMSAATLAEGTTIIENAAREPEIVDTANFLVA
LGAKISGQGTDRITIEGVERLGGGVYRVLPDRIETGTFLVAAAISGGKIV
CRNAQPDTLDAVLAKLREAGADIETGEDWISLDMHGKRPKAVTVRTAPHP
AFPTAMQAQFTLLNLVAEGTGVITETIFENRFMHVPELIRMGAHAEIESN
TVICHGVEKLSGAQVMATDLRASASLVLAGCIAEGTTVVDRIYHIDRGYE
RIEDKLRALGANIERVKGE
Ligand information
Ligand IDUDA
InChIInChI=1S/C20H32N3O23P3/c1-7(25)21-11-15(43-20(2,18(30)31)45-47(33,34)35)13(28)8(5-24)42-17(11)44-49(38,39)46-48(36,37)40-6-9-12(27)14(29)16(41-9)23-4-3-10(26)22-19(23)32/h3-4,8-9,11-17,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,36,37)(H,38,39)(H,22,26,32)(H2,33,34,35)/t8-,9-,11-,12-,13-,14-,15-,16-,17-,20+/m1/s1
InChIKeyNLBIPGBVVPCESQ-BVDGEXFOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@](C)(O[P](O)(O)=O)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
ACDLabs 10.04O=P(OC1OC(C(O)C(OC(OP(=O)(O)O)(C(=O)O)C)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
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)OP(=O)(O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O[CH](CO)[CH](O)[CH]1O[C](C)(O[P](O)(O)=O)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)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[C@](C)(C(=O)O)OP(=O)(O)O
FormulaC20 H32 N3 O23 P3
Name3'-1-CARBOXY-1-PHOSPHONOOXY-ETHOXY-URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
ChEMBLCHEMBL1236544
DrugBankDB04174
ZINCZINC000095543621
PDB chain1q3g Chain I Residue 1458 [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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PDB1q3g A New View of the Mechanisms of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA) and 5-Enolpyruvylshikimate-3-phosphate Synthase (AroA) Derived from X-ray Structures of Their Tetrahedral Reaction Intermediate States.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		K22 N23 W95 R120 P121 V122 D123 L124 K160 S162 V163 G164 I327 F328 R331 R371 R397
Binding residue
(residue number reindexed from 1)		K22 N23 W95 R120 P121 V122 D123 L124 K160 S162 V163 G164 I327 F328 R331 R371 R397
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) K22 N23 D49 R91 C115 R120 A305 H334 L370 R371 R397
Catalytic site (residue number reindexed from 1) K22 N23 D49 R91 C115 R120 A305 H334 L370 R371 R397
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1q3g, PDBe:1q3g, PDBj:1q3g
PDBsum1q3g
PubMed13129913
UniProtP33038|MURA_ENTCC UDP-N-acetylglucosamine 1-carboxyvinyltransferase (Gene Name=murA)

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