Structure of PDB 4jay Chain A Binding Site BS02

Receptor Information
>4jay Chain A (length=338) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLELQEHCSLKPYNTFGIDVRARLLAHARDEADVREALALARERGLPLLV
IGGGSNLLLTRDVEALVLRMASQGRRIVSDAADSVLVEAEAGEAWDPFVQ
WSLERGLAGLENLSLIPGTVGAAPMQNIGAYGVELKDVFDSLTALDRQDG
TLREFDRQACRFGYRDSLFKQEPDRWLILRVRLRLTRRERLHLDYGPVRQ
RLEEEGIASPTARDVSRVICAIRREKLPDPAVLGNAGSFFKNPLVDATQA
ERLRQAFPDLVGYPQADGRLKLAAGWLIDKGGWKGFRDGPVGVHAQQALV
LVNHGGATGAQVRALAERIQEDVRRRFGVELEPEPNLY
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain4jay Chain A Residue 1002 [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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PDB4jay Substrate Channel Flexibility in Pseudomonas aeruginosa MurB Accommodates Two Distinct Substrates.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		A131 Y132 R166 Y196 K227 L228 G238 S239 N243 Y264 K272 E335
Binding residue
(residue number reindexed from 1)		A130 Y131 R165 Y195 K226 L227 G237 S238 N242 Y263 K271 E334
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R166 S239 E335
Catalytic site (residue number reindexed from 1) R165 S238 E334
Enzyme Commision number 1.3.1.98: UDP-N-acetylmuramate dehydrogenase.
Gene Ontology
Molecular Function
GO:0008762 UDP-N-acetylmuramate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4jay, PDBe:4jay, PDBj:4jay
PDBsum4jay
PubMed23805286
UniProtQ9HZM7|MURB_PSEAE UDP-N-acetylenolpyruvoylglucosamine reductase (Gene Name=murB)

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