Structure of PDB 8jwn Chain E Binding Site BS01

Receptor Information
>8jwn Chain E (length=329) Species: 1038928 (Streptomyces xinghaiensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEYTQLGRIGLKVSRLVLGTMNFGPTTDEAESHAIMDAALDAGINFFDTA
NVYGWGENKGRTEEILGSWFAQGGDRRDKVVLATKVYGNMGDGPAWPNHD
KLSALNIRRSVDASLKRLGTDHIDLYQFHHVDRDTPWDEIWQAMDVLVRQ
GKILYVGSSNFAGWNIAQANETAARHGRLGLVSEQCLYNLCERRAEMEVV
PAAREYGLGVIAWSPLHGGLLGGAIRKEQEGNRRAASGRAADALKDPQQR
EQIQRYEDLLDKHGLEPGEVALAWLLTRPGVTGPIVGPRTADQLASAVRA
AELTLTDEVLTALDEIFPGPGPSPEAFAW
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 E 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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PDB8jwn A three-level regulatory mechanism of the aldo-keto reductase subfamily AKR12D.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		G19 M21 D48 Y53 Q186 W214 S215 P216 L217 G219 G220 R235 R236 A237 I287 G289 R291 Q295 S298
Binding residue
(residue number reindexed from 1)		G19 M21 D48 Y53 Q185 W213 S214 P215 L216 G218 G219 R233 R234 A235 I285 G287 R289 Q293 S296
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
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Cellular Component
External links
PDB RCSB:8jwn, PDBe:8jwn, PDBj:8jwn
PDBsum8jwn
PubMed38459030
UniProtA0A3R7J519

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