Structure of PDB 1e1l Chain A Binding Site BS01

Receptor Information
>1e1l Chain A (length=455) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPQICVVGSGPAGFYTAQHLLKHHSRAHVDIYEKQLVPFGLVRFGVAPDH
PEVKNVINTFTQTARSDRCAFYGNVEVGRDVTVQELQDAYHAVVLSYGAE
DHQALDIPGEELPGVFSARAFVGWYNGLPENRELAPDLSCDTAVILGQGN
VALDVARILLTPPDHLEKTDITEAALGALRQSRVKTVWIVGRRGPLQVAF
TIKELREMIQLPGTRPMLDPADFLGLQDRIKEAARPRKRLMELLLRTATE
KPGVEEAARRASASRAWGLRFFRSPQQVLPSPDGRRAAGIRLAVTRLEGI
GEATRAVPTGDVEDLPCGLVLSSIGYKSRPIDPSVPFDPKLGVVPNMEGR
VVDVPGLYCSGWVKRGPTGVITTTMTDSFLTGQILLQDLKAGHLPSGPRP
GSAFIKALLDSRGVWPVSFSDWEKLDAEEVSRGQASGKPREKLLDPQEML
RLLGH
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 chain1e1l Chain A Residue 801 [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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PDB1e1l Crystal Structures of Adrenodoxin Reductase in Complex with Nadp+ and Nadph Suggesting a Mechanism for the Electron Transfer of an Enzyme Family
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G15 P16 A17 E38 K39 L46 G50 V82 Y102 Y331 W367 G374 V375 I376 T379
Binding residue
(residue number reindexed from 1)		G10 P11 A12 E33 K34 L41 G45 V77 Y97 Y326 W362 G369 V370 I371 T374
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H55 D159 I376 T377
Catalytic site (residue number reindexed from 1) H50 D154 I371 T372
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:1e1l, PDBe:1e1l, PDBj:1e1l
PDBsum1e1l
PubMed10998235
UniProtP08165|ADRO_BOVIN NADPH:adrenodoxin oxidoreductase, mitochondrial (Gene Name=FDXR)

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