Structure of PDB 8u06 Chain B Binding Site BS03
Receptor Information
>8u06 Chain B (length=290) Species:
77133
(uncultured bacterium) [
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HMGAKVTVLGLGPMGAALAGAFLAAGHRTTVWNRTPGKGGSLAGEGATEV
ASAAEAVAASPLVVVCLATYEAVHEVLDPLADELAGRTVVNLTSGSPVHA
RETANWAQQHGAEYLDGVIMTTPSGIGKPDYLLLYSGSQAAFDGSRGTLC
ALGEPMNLGTDAAMASVYDTALLGLMWGTLTGWLHGVALMGADGPGGNVT
ATAFTEVANRWMKTVGVFMNTYAPHVDAGHYPGDEFTLHLHHRTMNILAH
ASELRGVVSGLPELLTELTGRAITAGHGNDSYARLVEFIR
Ligand information
Ligand ID
A7F
InChI
InChI=1S/C20H11N3O2/c24-19-15-13-9-5-1-3-7-11(9)21-17(13)18-14(16(15)20(25)23-19)10-6-2-4-8-12(10)22-18/h1-8,21-22H,(H,23,24,25)
InChIKey
KAJXOWFGKYKMMZ-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)C(=O)NC4=O
CACTVS 3.385
O=C1NC(=O)c2c1c3c([nH]c4ccccc34)c5[nH]c6ccccc6c25
ACDLabs 12.01
O=C1NC(=O)c2c3c4ccccc4[NH]c3c3[NH]c4ccccc4c3c21
Formula
C20 H11 N3 O2
Name
Arcyriaflavin A;
12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
ChEMBL
DrugBank
ZINC
PDB chain
8u06 Chain B Residue 302 [
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Receptor-Ligand Complex Structure
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PDB
8u06
An imine reductase that captures reactive intermediates in the biosynthesis of the indolocarbazole reductasporine
Resolution
1.6 Å
Binding residue
(original residue number in PDB)
S93 M119 T120 D168
Binding residue
(residue number reindexed from 1)
S94 M120 T121 D169
Annotation score
1
External links
PDB
RCSB:8u06
,
PDBe:8u06
,
PDBj:8u06
PDBsum
8u06
PubMed
UniProt
A0A0F7G0Y4
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