Structure of PDB 7xpi Chain A Binding Site BS01

Receptor Information
>7xpi Chain A (length=363) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVVIVGGGFGGIAAASQLKSWAVPFVLVDMRDAFHHNVAALRASVESGF
ARKTFISYSVTFGDSFRQGKVVGIDPERQQVLLSDGEELHYSHLILATGS
DGPFPGKFNKVIDMESAIQTYEDMVKEIEKSERILVVGGGAAGVEMAAEI
KTEYPAKEVTLIHSKIALADVELLQSVRQEVKEILLRKGVRLLLSEKVSN
VENLTTNQFQKDMVVRTEKGTEVVVDMVVLCTGIKINSSAYATAFGDKLA
SNGALNVNKHLQLEGYDNIYAIGDCANLKEPKMAYHAELHANIVVSNIIN
SLTHKPLKTYQPGSLTFLLSMGKNDGVGQVKGYYVGHLLVTIAKSRDLFV
SKSWKTMGQPMPS
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain7xpi Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7xpi Structural insights into FSP1 catalysis and ferroptosis inhibition.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G17 G19 F20 G21 D40 M41 R42 N48 V49 V81 T108 G109 N119 N247 A250 G283 D284 K292 M293 A294
Binding residue
(residue number reindexed from 1)		G7 G9 F10 G11 D30 M31 R32 N38 V39 V71 T98 G99 N109 N237 A240 G273 D274 K282 M283 A284
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003677 DNA binding
GO:0004174 electron-transferring-flavoprotein dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016655 oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0006743 ubiquinone metabolic process
GO:0008637 apoptotic mitochondrial changes
GO:0022904 respiratory electron transport chain
GO:0042373 vitamin K metabolic process
GO:0043065 positive regulation of apoptotic process
GO:0110076 negative regulation of ferroptosis
GO:1990748 cellular detoxification
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0005811 lipid droplet
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0031966 mitochondrial membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7xpi, PDBe:7xpi, PDBj:7xpi
PDBsum7xpi
PubMed37739943
UniProtE1BR24

[Back to BioLiP]