Structure of PDB 8iao Chain F Binding Site BS02

Receptor Information

>8iao Chain F (length=426) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

FGSLKDEDRIFTNLYGRHDWRLKGALRRGDWYKTKEILLKGPDWILGEMK
TSGLRGRGGAGFPTGLKWSFMNKPSDGRPKYLVVNADEGEPGTCKDREIM
RHDPHKLVEGCLVGGRAMGARAAYIYIRGEFYNEASNLQVAIREAYEAGL
IGKNACGSDYDFDVFVVRGAGAYICGEETALIESIEGKQGKPRLKPPFPA
DVGVFGCPTTVANVETVAVSPTICRRGGTWFAGFGRERNSGTKLFNISGH
VNHPCTVEEEMSVPLKELIEKHAGGVTGGWDNLLAVIPGGSSTPLIPKSV
CETVLMDFDALVQAQTGLGTAAVIVMDRSTDIVKAIARLIEFYKHESCGQ
CTPCREGVDWMNKVMARFVKGDARPAEIDSLWEISKQIEGHTICALGDGA
AWPVQGLIRHFRPELEDRMQRFAQQH

Ligand information

Ligand ID

FMN

InChI

InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1

InChIKey

FVTCRASFADXXNN-SCRDCRAPSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01	N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385	Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385	Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C

Formula

C17 H21 N4 O9 P

Name

FLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE

PDB chain

8iao Chain F Residue 501 [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	8iao Respiratory complex CI:CIII2, type I, Wild type mouse under thermoneutral temperature
Resolution	4.2 Å
Binding residue (original residue number in PDB)	G87 G89 K98 N116 D118 E119 Y204 E208 A243 N244 T247 L427
Binding residue (residue number reindexed from 1)	G56 G58 K67 N85 D87 E88 Y173 E177 A212 N213 T216 L396
Annotation score	1

External links

PDB	RCSB:8iao, PDBe:8iao, PDBj:8iao
PDBsum	8iao
PubMed
UniProt	Q91YT0\|NDUV1_MOUSE NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial (Gene Name=Ndufv1)

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