Structure of PDB 1e6e Chain C Binding Site BS01

Receptor Information
>1e6e Chain C (length=456) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTPQICVVGSGPAGFYTAQHLLKHHSRAHVDIYEKQLVPFGLVRFGVAPD
HPEVKNVINTFTQTARSDRCAFYGNVEVGRDVTVQELQDAYHAVVLSYGA
EDHQALDIPGEELPGVFSARAFVGWYNGLPENRELAPDLSCDTAVILGQG
NVALDVARILLTPPDHLEKTDITEAALGALRQSRVKTVWIVGRRGPLQVA
FTIKELREMIQLPGTRPMLDPADFLGLQDRIKEAARPRKRLMELLLRTAT
EKPGVEEAARRASASRAWGLRFFRSPQQVLPSPDGRRAAGIRLAVTRLEG
IGEATRAVPTGDVEDLPCGLVLSSIGYKSRPIDPSVPFDPKLGVVPNMEG
RVVDVPGLYCSGWVKRGPTGVITTTMTDSFLTGQILLQDLKAGHLPSGPR
PGSAFIKALLDSRGVWPVSFSDWEKLDAEEVSRGQASGKPREKLLDPQEM
LRLLGH
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 chain1e6e Chain C Residue 461 [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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PDB1e6e Adrenodoxin Reductase-Adrenodoxin Complex Structure Suggests Electron Transfer Path in Steroid Biosynthesis.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G15 P16 A17 E38 K39 G45 L46 G50 V51 V58 V82 Y102 G103 I336 W367 V375 I376 T379
Binding residue
(residue number reindexed from 1)		G11 P12 A13 E34 K35 G41 L42 G46 V47 V54 V78 Y98 G99 I332 W363 V371 I372 T375
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H55 D159 I376 T377
Catalytic site (residue number reindexed from 1) H51 D155 I372 T373
Enzyme Commision number 1.18.1.6: adrenodoxin-NADP(+) reductase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0015039 NADPH-adrenodoxin reductase activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding
Biological Process
GO:0006694 steroid biosynthetic process
GO:0008203 cholesterol metabolic process
GO:0022900 electron transport chain
GO:0070995 NADPH oxidation
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1e6e, PDBe:1e6e, PDBj:1e6e
PDBsum1e6e
PubMed11053423
UniProtP08165|ADRO_BOVIN NADPH:adrenodoxin oxidoreductase, mitochondrial (Gene Name=FDXR)

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