Structure of PDB 8wik Chain A Binding Site BS01

Receptor Information
>8wik Chain A (length=364) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GALHVVIVGGGFGGIAAASQLQALNVPFMLVDMKDSFHHNVAALRASVET
GFAKKTFISYSVTFKDNFRQGLVVGIDLKNQMVLLQGGEALPFSHLILAT
GSTGPFPGKFNEVSSQQAAIQAYEDMVRQVQRSRFIVVVGGGSAGVEMAA
EIKTEYPEKEVTLIHSQVALADKELLPSVRQEVKEILLRKGVQLLLSERV
SNLEELPLNEYREYIKVQTDKGTEVATNLVILCTGIKINSSAYRKAFESR
LASSGALRVNEHLQVEGHSNVYAIGDCADVRTPKMAYLAGLHANIAVANI
VNSVKQRPLQAYKPGALTFLLSMGRNDGVGQISGFYVGRLMVRLTKSRDL
FVSTSWKTMRQSPP
Ligand information
Ligand ID6FA
InChIInChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-42H,4-6H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,34,43,44)/t12-,13+,14+,19-,20+,21+,26+/m0/s1
InChIKeyBJSUUWFQAMLNKU-OKXKTURISA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)C6=Nc2c(O)c1C
OpenEye OEToolkits 1.5.0Cc1cc2c(c(c1C)O)N=C3C(=O)NC(=O)N=C3N2C[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
ACDLabs 10.04O=C2C3=Nc1c(cc(c(c1O)C)C)N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O
OpenEye OEToolkits 1.5.0Cc1cc2c(c(c1C)O)N=C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)C6=Nc2c(O)c1C
FormulaC27 H33 N9 O16 P2
Name6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE
ChEMBL
DrugBankDB02654
ZINCZINC000085587514
PDB chain8wik Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8wik The crystal structure of human ferroptosis suppressive protein 1 in complex with flavin adenine dinucleotide and nicotinamide adenine nucleotide.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G18 G20 F21 G22 D41 M42 K43 N49 V50 V82 T109 G110 K118 N248 G284 D285 K293 M294 A295 Y296 K355
Binding residue
(residue number reindexed from 1)		G9 G11 F12 G13 D32 M33 K34 N40 V41 V73 T100 G101 K109 N239 G275 D276 K284 M285 A286 Y287 K346
Annotation score2
Enzymatic activity
Enzyme Commision number 1.6.5.-
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004174 electron-transferring-flavoprotein dehydrogenase activity
GO:0005515 protein binding
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:1900407 regulation of cellular response to oxidative stress
GO:1990748 cellular detoxification
Cellular Component
GO:0005615 extracellular space
GO:0005634 nucleus
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:8wik, PDBe:8wik, PDBj:8wik
PDBsum8wik
PubMed38414669
UniProtQ9BRQ8|FSP1_HUMAN Ferroptosis suppressor protein 1 (Gene Name=AIFM2)

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