Structure of PDB 3zod Chain A Binding Site BS01

Receptor Information
>3zod Chain A (length=180) Species: 53953 (Pyrococcus horikoshii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HENLYFQGMEGYRLLYPMRTYLIVSGHGEETNVMAADWVTVVSFDPFIVG
VAVAPKRTTHKLIKKYGEFVISVPSLDVLRDVWIAGTKKGPSKLKEMSVT
LIPSKKVKVPSIEEALANIECRVIDARSYGDHTFFVGEVVGYTYKDYAFE
KGKPNLKAKFLAHVSWSEFVTFSEKVHKAE
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain3zod Chain A Residue 173 [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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PDB3zod Identification of Promiscuous Ene-Reductase Activity by Mining Structural Databases Using Active Site Constellations.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		N24 M26 A27 A28 D29 W30 A44 V45 R49 T50 T51 G78 K80 K81 G82 K85 H155 F161
Binding residue
(residue number reindexed from 1)		N32 M34 A35 A36 D37 W38 A52 V53 R57 T58 T59 G86 K88 K89 G90 K93 H163 F169
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:3zod, PDBe:3zod, PDBj:3zod
PDBsum3zod
PubMed24954722
UniProtO58586|Y856_PYRHO Uncharacterized protein PH0856 (Gene Name=PH0856)

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