Structure of PDB 4y7u Chain A Binding Site BS02

Receptor Information
>4y7u Chain A (length=224) Species: 931281 (Pseudomonas putida BIRD-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKAMILAAGKGERMRPLTLHTPKPLVPVAGQPLIEYHLRALAAAGVTEVV
INHAWLGQQIEDHLGDGSRFGLSIRYSPEGEPLETGGGIFKALPLLGDAP
FLLVNGDVWTDYDFARLQAPLQGLAHLVLVDNPGHHGRGDFRLVGEQVVD
GDDAPGTLTFSGISVLHPALFEGCQAGAFKLAPLLRQAMAAGKVSGEHYR
GHWVDVGTLERLAEAESLIGERAL
Ligand information
Ligand ID2KH
InChIInChI=1S/C9H16N3O14P3/c13-5-1-2-12(9(16)10-5)8-7(15)6(14)4(25-8)3-24-27(17,18)11-28(19,20)26-29(21,22)23/h1-2,4,6-8,14-15H,3H2,(H,10,13,16)(H2,21,22,23)(H3,11,17,18,19,20)/t4-,6-,7-,8-/m1/s1
InChIKeyOZIBFYOFLVBDIY-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)O
FormulaC9 H16 N3 O14 P3
Name5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine
ChEMBL
DrugBank
ZINCZINC000098208190
PDB chain4y7u Chain A Residue 306 [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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PDB4y7u Crystal Structure of the N-Acetylmuramic Acid alpha-1-Phosphate (MurNAc-alpha 1-P) Uridylyltransferase MurU, a Minimal Sugar Nucleotidyltransferase and Potential Drug Target Enzyme in Gram-negative Pathogens.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L6 A7 A8 G9 G11 E12 R13 K23 E84 D107
Binding residue
(residue number reindexed from 1)		L6 A7 A8 G9 G11 E12 R13 K23 E84 D107
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.7.99: N-acetyl-alpha-D-muramate 1-phosphate uridylyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0002134 UTP binding
GO:0016779 nucleotidyltransferase activity
GO:0046872 metal ion binding
GO:0070569 uridylyltransferase activity
GO:0097367 carbohydrate derivative binding
Biological Process
GO:0008360 regulation of cell shape
GO:0009058 biosynthetic process
GO:0009252 peptidoglycan biosynthetic process
GO:0009254 peptidoglycan turnover
GO:0046677 response to antibiotic
GO:0071555 cell wall organization
GO:0097172 N-acetylmuramic acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4y7u, PDBe:4y7u, PDBj:4y7u
PDBsum4y7u
PubMed25767118
UniProtQ88QT2|MURU_PSEPK N-acetylmuramate alpha-1-phosphate uridylyltransferase (Gene Name=murU)

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