Structure of PDB 3gd3 Chain D Binding Site BS01

Receptor Information
>3gd3 Chain D (length=465) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKE
LWFSDDPNVTKTLQFRQWNGKERSIYFQPPSFYVSAQDLPNIENGGVAVL
TGKKVVHLDVRGNMVKLNDGSQITFEKCLIATGGTPRSLSAIDRAGAEVK
SRTTLFRKIGDFRALEKISREVKSITVIGGGFLGSELACALGRKSQASGI
EVIQLFPEKGNMGKILPQYLSNWTMEKVKREGVKVMPNAIVQSVGVSGGR
LLIKLKDGRKVETDHIVTAVGLEPNVELAKTGGLEIDSDFGGFRVNAELQ
ARSNIWVAGDAACFYDIKLGRRRVEHHDHAVVSGRLAGENMTGAAKPYWH
QSMFWSDLGPDVGYEAIGLVDSSLPTVGVFAKATAQDNPKSATEQSGTGI
RSESETESEASEDYGKGVIFYLRDKVVVGIVLWNVFNRMPIARKIIKDGE
QHEDLNEVAKLFNIH
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 chain3gd3 Chain D Residue 1611 [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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PDB3gd3 Redox-linked conformational dynamics in apoptosis-inducing factor
Resolution2.95 Å
Binding residue
(original residue number in PDB)		G137 G138 G139 T140 A141 V161 S162 E163 R171 P172 S175 K176 K231 V232 T259 R284 G436 D437 H453 H454 A457 W482
Binding residue
(residue number reindexed from 1)		G10 G11 G12 T13 A14 V34 S35 E36 R44 P45 S48 K49 K104 V105 T132 R157 G309 D310 H326 H327 A330 W355
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:3gd3, PDBe:3gd3, PDBj:3gd3
PDBsum3gd3
PubMed19447115
UniProtQ9Z0X1|AIFM1_MOUSE Apoptosis-inducing factor 1, mitochondrial (Gene Name=Aifm1)

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