Structure of PDB 7zmb Chain E Binding Site BS01

Receptor Information
>7zmb Chain E (length=337) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISDIHITRTGKPLIRIQGGRSSLGEHTATVFGATGQLGRYIVNRLARQGC
TVIVPYREEMAKRHLKVSGDLGRVIFMEFDLRNTQSIEESVRHSDVVYNL
IGRDYPTKNFSLADVHIEGTERIVEAVAKYDVDRFIQVSTYNANPDSTCE
FFRTKGIAEKVARHVFPETTIVRPAPMFGFEDRLLLKLASVTNLFTSNHM
REKFWPVHVNEVGEALERMLYDDSTAGQTFELYGPRQYSMAQIAELVDRE
IYKKRRHINLPKPILQPLAELINRVLWWDTGLSRDQVEREFHDQVIDPTA
KTFKDLGMEPTDISKWTYHYLLPYRPSTYYDLPPSTE
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain7zmb Chain E Residue 402 [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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PDB7zmb Conformational changes in mitochondrial complex I of the thermophilic eukaryote Chaetomium thermophilum.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		G57 T59 G60 Q61 L62 R82 L106 L125 I126 G127 R128 F135 V140 V163 T165 K180 M202 R208
Binding residue
(residue number reindexed from 1)		G32 T34 G35 Q36 L37 R57 L81 L100 I101 G102 R103 F110 V115 V138 T140 K155 M177 R183
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links