Structure of PDB 8jwn Chain B Binding Site BS02

Receptor Information
>8jwn Chain B (length=331) Species: 1038928 (Streptomyces xinghaiensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEYTQLGRIGLKVSRLVLGTMNFGPTTDEAESHAIMDAALDAGINFFDTA
NVYGWGENKGRTEEILGSWFAQGGDRRDKVVLATKVYGNMGLDGPAWPNH
DKLSALNIRRSVDASLKRLGTDHIDLYQFHHVDRDTPWDEIWQAMDVLVR
QGKILYVGSSNFAGWNIAQANETAARHGRLGLVSEQCLYNLCERRAEMEV
VPAAREYGLGVIAWSPLHGGLLGGAIRKEQEGGNRRAASGRAADALKDPQ
QREQIQRYEDLLDKHGLEPGEVALAWLLTRPGVTGPIVGPRTADQLASAV
RAAELTLTDEVLTALDEIFPGPGPSPEAFAW
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 chain8jwn Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8jwn A three-level regulatory mechanism of the aldo-keto reductase subfamily AKR12D.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		M21 Y53 H130 G240 R241
Binding residue
(residue number reindexed from 1)		M21 Y53 H130 G240 R241
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8jwn, PDBe:8jwn, PDBj:8jwn
PDBsum8jwn
PubMed38459030
UniProtA0A3R7J519

[Back to BioLiP]