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Receptor Information

>1ddi Chain A (length=374) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IHTSPYSKDAPLVASLSVNQKITGRNSEKDVRHIEIDLGDSGLRYQPGDA
LGVWYQNDPALVKELVELLWLKGDEPVTVEGKTLPLNEALQWHFELTVNT
ANIVENYATLTRSETLLPLVGDKAKLQHYAATTPIVDMVRFSPAQLDAEA
LINLLRPLTPRLYSIASSQAEVENEVHVTVGVVRYDVEGRARAGGASSFL
ADRVEEEGEVRVFIEHNDNFRLPANPETPVIMIGPGTGIAPFRAFMQQRA
ADEAPGKNWLFFGNPHFTEDFLYQVEWQRYVKEGVLTRIDLAWSRDQKEK
VYVQDKLREQGAELWRWINDGAHIYVCGDANRMAKDVEQALLEVIAEFGG
MDTEAADEFLSELRVERRYQRDVY

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

1ddi Chain A Residue 601 [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	1ddi Four crystal structures of the 60 kDa flavoprotein monomer of the sulfite reductase indicate a disordered flavodoxin-like module.
Resolution	2.51 Å
Binding residue (original residue number in PDB)	P460 G461 N489 S519 R520 Y527 Q529 M558 D561
Binding residue (residue number reindexed from 1)	P235 G236 N264 S294 R295 Y302 Q304 M333 D336
Annotation score	4

Catalytic site (original residue number in PDB)	Y388 S389 C552 D597 Y599
Catalytic site (residue number reindexed from 1)	Y163 S164 C327 D372 Y374
Enzyme Commision number	1.8.1.2: assimilatory sulfite reductase (NADPH).

	Molecular Function
GO:0016491	oxidoreductase activity

PDB	RCSB:1ddi, PDBe:1ddi, PDBj:1ddi
PDBsum	1ddi
PubMed	10860732
UniProt	P38038\|CYSJ_ECOLI Sulfite reductase [NADPH] flavoprotein alpha-component (Gene Name=cysJ)

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Structure of PDB 1ddi Chain A Binding Site BS02