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Receptor Information

>1xqd Chain A (length=399) Species: 5507 (Fusarium oxysporum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

APSFPFSRASGPEPPAEFAKLRATNPVSQVKLFDGSLAWLVTKHKDVCFV
ATSEKLSKVRTRQGFPELGAGGKQAAKAKPTFVDMDPPEHMHQRSMVEPT
FTPEAVKNLQPYIQRTVDDLLEQMKQKGCANGPVDLVKEFALPVPSYIIY
TLLGVPFNDLEYLTQQNAIRTNGSSTARQASAANQELLDYLAILVEQRLV
EPKDDIISKLCTEQVKPGNIDKSDAVQIAFLLLVAGNATMVNMIALGVAT
LAQHPDQLAQLKANPSLAPQFVEELCRYHTASALAIKRTAKEDVMIGDKL
VRANEGIIASNQSANRDEEVFENPDEFNMNRKWPPQDPLGFGFGDHRCIA
EHLAKAELTTVFSTLYQKFPDLKVAVPLGKINYTPLNRDVGIVDLPVIF

Ligand ID

DND

InChI

InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1

InChIKey

SENPVEZBRZQVST-HISDBWNOSA-O

SMILES

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6	c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5cccc(c5)C(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O

Formula

C21 H27 N6 O15 P2

Name

NICOTINIC ACID ADENINE DINUCLEOTIDE;
DEAMIDO-NAD+

PDB chain

1xqd Chain A Residue 502 [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	1xqd Structural evidence for direct hydride transfer from NADH to cytochrome P450nor
Resolution	1.8 Å
Binding residue (original residue number in PDB)	R64 G75 G76 Q78 A79 R174 T175 A184 N188 A239 G240 T243 S286 A289
Binding residue (residue number reindexed from 1)	R60 G71 G72 Q74 A75 R170 T171 A180 N184 A235 G236 T239 S282 A285
Annotation score	4
Binding affinity	MOAD: Kd=0.07mM

Catalytic site (original residue number in PDB)	T175 A239 A242 T243 M244 S286 C352 I353 A354 E361 D393
Catalytic site (residue number reindexed from 1)	T171 A235 A238 T239 M240 S282 C348 I349 A350 E357 D389
Enzyme Commision number	1.7.1.14: nitric oxide reductase [NAD(P)(+), nitrous oxide-forming].

	Molecular Function
GO:0004497	monooxygenase activity
GO:0005506	iron ion binding
GO:0016705	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037	heme binding
GO:0046872	metal ion binding
GO:0102199	nitric oxide reductase (NAD(P)H) activity

PDB	RCSB:1xqd, PDBe:1xqd, PDBj:1xqd
PDBsum	1xqd
PubMed	15313618
UniProt	P23295\|NOR_FUSOX NADP nitrous oxide-forming nitric oxide reductase (Gene Name=CYP55A1)

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Structure of PDB 1xqd Chain A Binding Site BS02