Structure of PDB 8ic2 Chain F Binding Site BS02

Receptor Information

>8ic2 Chain F (length=424) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLKDEDRIFTNLYGRHDWRLKGALRRGDWYKTKEILLKGPDWILGEMKTS
GLRGRGGAGFPTGLKWSFMNKPSDGRPKYLVVNADEGEPGTCKDREIMRH
DPHKLVEGCLVGGRAMGARAAYIYIRGEFYNEASNLQVAIREAYEAGLIG
KNACGSDYDFDVFVVRGAGAYICGEETALIESIEGKQGKPRLKPPFPADV
GVFGCPTTVANVETVAVSPTICRRGGTWFAGFGRERNSGTKLFNISGHVN
HPCTVEEEMSVPLKELIEKHAGGVTGGWDNLLAVIPGGSSTPLIPKSVCE
TVLMDFDALVQAQTGLGTAAVIVMDRSTDIVKAIARLIEFYKHESCGQCT
PCREGVDWMNKVMARFVKGDARPAEIDSLWEISKQIEGHTICALGDGAAW
PVQGLIRHFRPELEDRMQRFAQQH

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

8ic2 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	8ic2 Respiratory complex CI:CIII2, type I, PERK -/- mouse under cold temperature
Resolution	6.3 Å
Binding residue (original residue number in PDB)	G87 G89 K98 N116 D118 Y204 G207 E208 E209 A243 N244 T247 A426 L427
Binding residue (residue number reindexed from 1)	G54 G56 K65 N83 D85 Y171 G174 E175 E176 A210 N211 T214 A393 L394
Annotation score	1

External links

PDB	RCSB:8ic2, PDBe:8ic2, PDBj:8ic2
PDBsum	8ic2
PubMed
UniProt	Q91YT0\|NDUV1_MOUSE NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial (Gene Name=Ndufv1)

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