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Receptor Information

>5zix Chain A (length=303) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MTWHILGAGSLGSLWAARLGRAGLPVRLILRDRQRLRRYQQAGGLSLVED
GQASLYPIAAETPDGGQPIQRLLLACKAYDAEEAASSVAHRLAGNAELLL
LQNGLGSQQAVAARLPRSRCLFASSTEGAFRDGDFRVVFAGRGHTWLGDP
RDTNAPAWLTQLSQAGIPHSWSDDILERLWRKLALNCAINPLTVLHDCRN
GGLRQHPEEIAALCDELGQLLHASGYDAAARSLLEDVRAVIDATAANYSS
MHQDVTRGRRTEIGYLLGYACQHGQRLGLPLPRLGTLLARLQAHLRQRGL
PDR

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

5zix Chain A Residue 404 [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	5zix Genome-wide survey and crystallographic analysis suggests a role for both horizontal gene transfer and duplication in pantothenate biosynthesis pathways.
Resolution	2.57 Å
Binding residue (original residue number in PDB)	G7 A8 G9 S10 L11 R31 R35 C76 N103 E127 A129 R131 E262
Binding residue (residue number reindexed from 1)	G7 A8 G9 S10 L11 R31 R35 C76 N103 E127 A129 R131 E262
Annotation score	4

Enzyme Commision number

1.1.1.169: 2-dehydropantoate 2-reductase.

	Molecular Function
GO:0008677	2-dehydropantoate 2-reductase activity
GO:0016491	oxidoreductase activity
GO:0050661	NADP binding

	Biological Process
GO:0015940	pantothenate biosynthetic process

	Cellular Component
GO:0005737	cytoplasm

PDB	RCSB:5zix, PDBe:5zix, PDBj:5zix
PDBsum	5zix
PubMed	31136784
UniProt	Q9HW09\|PANE_PSEAE 2-dehydropantoate 2-reductase (Gene Name=panE)

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Structure of PDB 5zix Chain A Binding Site BS01