Structure of PDB 8phf Chain B Binding Site BS01

Receptor Information
>8phf Chain B (length=547) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFAKELFLGKIKKKEVFPFPEVSQDELNEINQFLGPVEKFFTEEVDSRKI
DQEGKIPDETLEKLKSLGLFGLQVPEEYGGLGFSNTMYSRLGEIISMDGS
ITVTLAAHQAIGLKGIILAGTEEQKAKYLPKLASGEHIAAFCLTEPASGS
DAAAIRSRATLSEDKKHYILNGSKVWITNGGLANIFTVFAKTEVVDSDGS
VKDKITAFIVERDFGGVTNGKPEDKLGIRGSNTCEVHFENTKIPVENILG
EVGDGFKVAMNILNSGRFSMGSVVAGLLKRLIEMTAEYACTRKQFNKRLS
EFGLIQEKFALMAQKAYVMESMTYLTAGMLDQPGFPDCSIEAAMVKVFSS
EAAWQCVSEALQILGGLGYTRDYPYERILRDTRILLIFEGTNEILRMYIA
LTGLQHAGRILTHGVVHPSLADSANKFEENTYCFGRTVETLLLRFGKTIM
EEQLVLKRVANILINLYGMTAVLSRASRSIRIGLRNHDHEVLLANTFCVE
AYLQNLFSLSQLDKYAPENLDEQIKKVSQQILEKRAYICAHPLDRTC
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 chain8phf Chain A Residue 701 [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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PDB8phf The assembly of the Mitochondrial Complex I Assembly complex uncovers a redox pathway coordination
Resolution3.6 Å
Binding residue
(original residue number in PDB)		L180 T181 S185 G186 W213 F425 T428 E430 M434 Q527
Binding residue
(residue number reindexed from 1)		L143 T144 S148 G149 W176 F388 T391 E393 M397 Q453
Annotation score3
Enzymatic activity
Enzyme Commision number 1.3.8.-
Gene Ontology
Molecular Function
GO:0003995 acyl-CoA dehydrogenase activity
GO:0004466 long-chain fatty acyl-CoA dehydrogenase activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding
GO:0070991 medium-chain fatty acyl-CoA dehydrogenase activity
Biological Process
GO:0001676 long-chain fatty acid metabolic process
GO:0032981 mitochondrial respiratory chain complex I assembly
GO:0051791 medium-chain fatty acid metabolic process
Cellular Component
GO:0005634 nucleus
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0030425 dendrite
GO:0031966 mitochondrial membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8phf, PDBe:8phf, PDBj:8phf
PDBsum8phf
PubMed38086790
UniProtQ9H845|ACAD9_HUMAN Complex I assembly factor ACAD9, mitochondrial (Gene Name=ACAD9)

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