Structure of PDB 1e6e Chain A Binding Site BS01

Receptor Information
>1e6e Chain A (length=457) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQTPQICVVGSGPAGFYTAQHLLKHHSRAHVDIYEKQLVPFGLVRFGVAP
DHPEVKNVINTFTQTARSDRCAFYGNVEVGRDVTVQELQDAYHAVVLSYG
AEDHQALDIPGEELPGVFSARAFVGWYNGLPENRELAPDLSCDTAVILGQ
GNVALDVARILLTPPDHLEKTDITEAALGALRQSRVKTVWIVGRRGPLQV
AFTIKELREMIQLPGTRPMLDPADFLGLQDRIKEAARPRKRLMELLLRTA
TEKPGVEEAARRASASRAWGLRFFRSPQQVLPSPDGRRAAGIRLAVTRLE
GIGEATRAVPTGDVEDLPCGLVLSSIGYKSRPIDPSVPFDPKLGVVPNME
GRVVDVPGLYCSGWVKRGPTGVITTTMTDSFLTGQILLQDLKAGHLPSGP
RPGSAFIKALLDSRGVWPVSFSDWEKLDAEEVSRGQASGKPREKLLDPQE
MLRLLGH
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 A 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)		P16 A17 E38 K39 L46 G50 V82 Y102 G103 V127 W367 V375 I376 T379
Binding residue
(residue number reindexed from 1)		P13 A14 E35 K36 L43 G47 V79 Y99 G100 V124 W364 V372 I373 T376
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H55 D159 I376 T377
Catalytic site (residue number reindexed from 1) H52 D156 I373 T374
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
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Biological Process
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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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