Structure of PDB 8d3e Chain B Binding Site BS01

Receptor Information
>8d3e Chain B (length=436) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPL
SKELWFSDDPNVTKTLRFKQANGKERSIYFQPPSFYVSAQDLPHIENGGV
AVLTGKKVVQLDVRDNMVKLNDGSQITYEKCLIATGGTPRSLSAIDRAGA
EVKSRTTLFRKIGDFRSLEKISREVKSITIIGGGFLGSELACALGRKARA
LGTEVIQLFPEKGNMGKILPEYLSNWTMEKVRREGVKVMPNAIVQSVGVS
SGKLLIKLKDGRKVETDHIVAAVGLEPNVELAKTGGLEIDSDFGGFRVNA
ELQARSNIWVAGDAACFYDIKLGRRRVEHHDHAVVSGRLAGENMTGAAKP
YWHQSMFWSDLGPDVGYEAIGLVDSSLPTVGVFAKGKGVIFYLRDKVVVG
IVLWNIFNRMPIARKIIKDGEQHEDLNEVAKLFNIH
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 chain8d3e Chain B Residue 701 [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]
PDB8d3e Integrating early structural selection into chemical library screening for drug discovery with high-throughput small-angle X-ray scattering (SAXS)
Resolution2.38 Å
Binding residue
(original residue number in PDB)		G138 G140 A142 E164 D165 R172 P173 K177 K232 V233 T260 F284 R285 G437 D438 E453 H454 H455 A458 F482 W483
Binding residue
(residue number reindexed from 1)		G13 G15 A17 E39 D40 R47 P48 K52 K107 V108 T135 F159 R160 G312 D313 E328 H329 H330 A333 F357 W358
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:8d3e, PDBe:8d3e, PDBj:8d3e
PDBsum8d3e
PubMed38671223
UniProtO95831|AIFM1_HUMAN Apoptosis-inducing factor 1, mitochondrial (Gene Name=AIFM1)

[Back to BioLiP]