Structure of PDB 8xr4 Chain B Binding Site BS01

Receptor Information
>8xr4 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 IDNAP
InChIInChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[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)c1ccc[n+](c1)[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 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain8xr4 Chain B 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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PDB8xr4 A three-level regulatory mechanism of the aldo-keto reductase subfamily AKR12D
Resolution1.94 Å
Binding residue
(original residue number in PDB)		G19 M21 D48 Y53 N161 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 N161 Q186 W214 S215 P216 L217 G219 G220 R235 R236 A237 I287 G289 R291 Q295 S298
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Cellular Component
External links
PDB RCSB:8xr4, PDBe:8xr4, PDBj:8xr4
PDBsum8xr4
PubMed38459030
UniProtA0A3R7J519

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