Structure of PDB 8r2j Chain A Binding Site BS03

Receptor Information
>8r2j Chain A (length=274) Species: 487165 (Streptomyces swartbergensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STILVTGATGNVGRNVVRQLAERGHDVRALTRRARPGAAPEGVRVQEGDL
THPKTLKDALEGVDALFLFPVAATAEEVVGMAKSAGVRRIVVLSSGAVTA
GYDTDFHLPVERAVEASGLEWTHVRPGEFAMNKLALWGPPIRAERVVREP
APDAGWFPVHEQDIADVAVLALTEEGHAGQAYTLNGPELLTHRRQVELIA
DAMGEEIRLEVVTPQQAREIYLAQGGFAAENVDFLLGFEDYGSLGPMPTA
EAVTGRPARTFAQWARDHADEFRA
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 chain8r2j Chain A Residue 303 [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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PDB8r2j Mechanism of Two-Component Mono-Oxygenases Involved in Anthracycline 1-Hydroxylation
Resolution2.4 Å
Binding residue
(original residue number in PDB)
G7 T9 G10 N11 V12 T31 R32 D49 L50 F69 L93 S95 H107 P126 F129 N132
Binding residue
(residue number reindexed from 1)
G7 T9 G10 N11 V12 T31 R32 D49 L50 F69 L93 S95 H107 P126 F129 N132
Annotation score4
External links