Structure of PDB 6hg6 Chain A Binding Site BS01

Receptor Information
>6hg6 Chain A (length=313) Species: 1520 (Clostridium beijerinckii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KYQASKNRYNEMKYSKCGESGLKLPMISFGLWHNFGSNADYNNMKELCFT
AFDNGITHFDLANNYGPVPGSAEENFGRILRDDLATYRDELLISTKAGYK
MWEGPYGDFGSRKYILASLDQSLKRMGLEYVDIFYHHRMDPDTPLEESMM
ALDTAVKSGKALYAGISNYNGETMEKAAAILNELKCPFVINQNRYSIFDR
TIENNGLKRAAKENGKGIIAFSPLAQGTLTDKYLSGILTEKKLEQIRRLN
NIALNRGQTLAQMALSWVLKDSEVTSVLIGASKPSQIIENVGIVHKIGFT
DEELMMIDEISAN
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 chain6hg6 Chain A Residue 401 [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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PDB6hg6 Crystal Structure and Biophysical Analysis of Furfural-Detoxifying Aldehyde Reductase from Clostridium beijerinckii.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		G31 W33 D61 Y66 H138 Q193 F222 S223 P224 L225 L296 I297 G298 Q304 E307 N308
Binding residue
(residue number reindexed from 1)		G30 W32 D60 Y65 H137 Q192 F221 S222 P223 L224 L278 I279 G280 Q286 E289 N290
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Biological Process
GO:0051596 methylglyoxal catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6hg6, PDBe:6hg6, PDBj:6hg6
PDBsum6hg6
PubMed31101612
UniProtA0A1S8QGT2

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