Structure of PDB 1e1m Chain A Binding Site BS02

Receptor Information
>1e1m 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 IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain1e1m Chain A Residue 802 [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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PDB1e1m Crystal Structures of Adrenodoxin Reductase in Complex with Nadp+ and Nadph Suggesting a Mechanism for the Electron Transfer of an Enzyme Family
Resolution1.85 Å
Binding residue
(original residue number in PDB)		N155 V156 R197 R198 E209 P280 I329 Y331 T373 V375
Binding residue
(residue number reindexed from 1)		N150 V151 R192 R193 E204 P275 I324 Y326 T368 V370
Annotation score4
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:1e1m, PDBe:1e1m, PDBj:1e1m
PDBsum1e1m
PubMed10998235
UniProtP08165|ADRO_BOVIN NADPH:adrenodoxin oxidoreductase, mitochondrial (Gene Name=FDXR)

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