Structure of PDB 2rl2 Chain A Binding Site BS02

Receptor Information
>2rl2 Chain A (length=420) Species: 727 (Haemophilus influenzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDKFRVYGQSRLSGSVNISGAKNAALPILFAAILATEPVKLTNVPELKDI
ETTLKILRQLGVVVDRDATGAVLLDASNINHFTAPYELVKTMRASIWALA
PLVARFHQGQVSLPGGCSIGARPVDLHISGLEKLGADIVLEEGYVKAQVS
DRLVGTRIVIEKVSVGATLSIMMAATLAKGTTVIENAAREPEIVDTADFL
NKMGAKITGAGSAHITIEGVERLTGCEHSVVPDRIETGTFLIAAAISGGC
VVCQNTKADTLDAVIDKLREAGAQVDVTENSITLDMLGNRPKAVNIRTAP
HPGFPTDMQAQFTLLNMVAEGTSIITETIFENRFMHIPELIRMGGKAEIE
GNTAVCHGVEQLSGTEVIATDLRASISLVLAGCIATGETIVDRIYHIDRG
YEHIEDKLRGLGAKIERFSG
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 chain2rl2 Chain A Residue 712 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2rl2 Crystal structure of UDP-N-acetylglucosamine enolpyruvyl transferase from Haemophilus influenzae in complex with UDP-N-acetylglucosamine and fosfomycin
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N23 W97 A121 R122 P123 V124 D125 L126 K162 S164 V165 G166 T306 D307
Binding residue
(residue number reindexed from 1)		N23 W97 A121 R122 P123 V124 D125 L126 K162 S164 V165 G166 T306 D307
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K22 N23 D49 A94 C117 R122 D307 R399
Catalytic site (residue number reindexed from 1) K22 N23 D49 A94 C117 R122 D307 R399
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:2rl2, PDBe:2rl2, PDBj:2rl2
PDBsum2rl2
PubMed18247346
UniProtP45025|MURA_HAEIN UDP-N-acetylglucosamine 1-carboxyvinyltransferase (Gene Name=murA)

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