Structure of PDB 5fs8 Chain A Binding Site BS01

Receptor Information
>5fs8 Chain A (length=474) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDKAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPP
LSKELWFSDDPNVTKTLRFKQWNGKERSIYFQPPSFYVSAQDLPHIENGG
VAVLTGKKVVQLDVRDNMVKLNDGSQITYEKCLIATGGTPRSLSAIDRAG
AEVKSRTTLFRKIGDFRSLEKISREVKSITIIGEGFLGSELACALGRKAR
ALGTEVIQLFPEKGNMGKILPEYLSNWTMEKVRREGVKVMPNAIVQSVGV
SSGKLLIKLKDGRKVETDHIVAAVGLEPNVELAKTGGLEIDSDFGGFRVN
AELQARSNIWVAGDAACFYDIKLGRRRVEHHDHAVVSGRLAGENMTGAAK
PYWHQSMFWSDLGPDVGYEAIGLVDSSLPTVGVFAKATAQDNPKSATEQS
GTGIRSESETESRASEITIPPDYGKGVIFYLRDKVVVGIVLWNIFNRMPI
ARKIIKDGEQHEDLNEVAKLFNIH
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 chain5fs8 Chain A Residue 1000 [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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PDB5fs8 Structure/Function Relations in Aifm1 Variants Associated with Neurodegenerative Disorders
Resolution1.4 Å
Binding residue
(original residue number in PDB)		G138 G140 T141 A142 E164 D165 R172 P173 K177 K232 V233 T260 G261 R285 K286 N403 G437 D438 E453 H454 H455 A458 F482 W483
Binding residue
(residue number reindexed from 1)		G14 G16 T17 A18 E40 D41 R48 P49 K53 K108 V109 T136 G137 R161 K162 N279 G313 D314 E329 H330 H331 A334 F358 W359
Annotation score2
Enzymatic activity
Enzyme Commision number 1.6.99.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046983 protein dimerization activity

View graph for
Molecular Function
External links
PDB RCSB:5fs8, PDBe:5fs8, PDBj:5fs8
PDBsum5fs8
PubMed27178839
UniProtO95831|AIFM1_HUMAN Apoptosis-inducing factor 1, mitochondrial (Gene Name=AIFM1)

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