Structure of PDB 8d3o Chain B Binding Site BS02

Receptor Information
>8d3o Chain B (length=437) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSK
ELWFSDDPNVTKTLRFKQWNGKERSIYFQPPSFYVSAQDLPHIENGGVAV
LTGKKVVQLDVRDNMVKLNDGSQITYEKCLIATGGTPRSLSAIDRAGAEV
KSRTTLFRKIGDFRSLEKISREVKSITIIGGGFLGSELACALGRKARALG
TEVIQLFPEKGNMGKILPEYLSNWTMEKVRREGVKVMPNAIVQSVGVSSG
KLLIKLKDGRKVETDHIVAAVGLEPNVELAKTGGLEIDSDFGGFRVNAEL
QARSNIWVAGDAACFYDIKLGRRRVEHHDHAVVSGRLAGENMTGAAKPYW
HQSMFWSDLGPDVGYEAIGLVDSSLPTVGVFAKGVIFYLRDKVVVGIVLW
NIFNRMPIARKIIKDGEQHEDLNEVAKLFNIHEVLFQ
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 chain8d3o Chain B Residue 702 [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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PDB8d3o Integrating early structural selection into chemical library screening for drug discovery with high-throughput small-angle X-ray scattering (SAXS)
Resolution2.25 Å
Binding residue
(original residue number in PDB)		G138 A142 E164 D165 R172 P173 K177 K232 V233 T260 F284 R285 G437 D438 H454 H455 A458 W483
Binding residue
(residue number reindexed from 1)		G11 A15 E37 D38 R45 P46 K50 K105 V106 T133 F157 R158 G310 D311 H327 H328 A331 W356
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:8d3o, PDBe:8d3o, PDBj:8d3o
PDBsum8d3o
PubMed38671223
UniProtO95831|AIFM1_HUMAN Apoptosis-inducing factor 1, mitochondrial (Gene Name=AIFM1)

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