Structure of PDB 3swe Chain A Binding Site BS01

Receptor Information
>3swe Chain A (length=420) Species: 71421 (Haemophilus influenzae Rd KW20) [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 IDEPZ
InChIInChI=1S/C20H31N3O19P2/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/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1
InChIKeyNQBRVZNDBBMBLJ-MQTLHLSBSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(OC(C(=O)O)C)C3NC(=O)C)CO)O)O
CACTVS 3.370C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH]1NC(C)=O)C(O)=O
CACTVS 3.370C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](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)[C@@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.2CC(C(=O)O)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
OpenEye OEToolkits 1.7.2C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O[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)NC(=O)C
FormulaC20 H31 N3 O19 P2
Name(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid
ChEMBL
DrugBank
ZINCZINC000008551287
PDB chain3swe Chain A Residue 508 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3swe Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA).
Resolution2.2 Å
Binding residue
(original residue number in PDB)		K22 N23 W97 R122 P123 V124 D125 L126 S164 V165 G166 T306 D307 I329 F330 L372
Binding residue
(residue number reindexed from 1)		K22 N23 W97 R122 P123 V124 D125 L126 S164 V165 G166 T306 D307 I329 F330 L372
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
View graph for
Cellular Component
External links
PDB RCSB:3swe, PDBe:3swe, PDBj:3swe
PDBsum3swe
PubMed22378791
UniProtP45025|MURA_HAEIN UDP-N-acetylglucosamine 1-carboxyvinyltransferase (Gene Name=murA)

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