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Receptor Information

>4jay Chain B (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 ID

NAP

InChI

InChI=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

InChIKey

XJLXINKUBYWONI-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(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 3.341	NC(=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 3.341	NC(=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 1.5.0	c1cc(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

Formula

C21 H28 N7 O17 P3

Name

NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE

PDB chain

4jay Chain B Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4jay Substrate Channel Flexibility in Pseudomonas aeruginosa MurB Accommodates Two Distinct Substrates.
Resolution	2.23 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 score	4

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.

	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

PDB	RCSB:4jay, PDBe:4jay, PDBj:4jay
PDBsum	4jay
PubMed	23805286
UniProt	Q9HZM7\|MURB_PSEAE UDP-N-acetylenolpyruvoylglucosamine reductase (Gene Name=murB)

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Structure of PDB 4jay Chain B Binding Site BS03