Structure of PDB 4osp Chain A Binding Site BS01

Receptor Information
>4osp Chain A (length=252) Species: 1906 (Streptomyces fradiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLTGKTALVTGSSRGIGRATAIRLAREGALVAVHCSRNREAADETVATI
EKEGGRAFSVLAELGVPGDVHELFLALERGLKERTDATTLDILVNNAGVM
GGVAPEEVTPELFDRLVAVNAKAPFFIVQRALTLIPDGGRIINISSGLTR
FANPQEVAYAMTKGAMDQLTLHFAKHLGSRNITVNSVGPGITNNGTPVFD
NPEAVAQMAGYSVFNRVGEVTDVADVVAFLAGDDARWITGSYLDASGGTL
LG
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 chain4osp Chain A Residue 301 [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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PDB4osp Structure-based engineering of angucyclinone 6-ketoreductases.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		G13 R16 G17 I18 H36 C37 S38 E64 L65 N97 V100 R116 I145 S147 Y160 K164 P190 T193 N195
Binding residue
(residue number reindexed from 1)		G12 R15 G16 I17 H35 C36 S37 E63 L64 N96 V99 R115 I144 S146 Y159 K163 P189 T192 N194
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G17 S147 Y160 K164
Catalytic site (residue number reindexed from 1) G16 S146 Y159 K163
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:4osp, PDBe:4osp, PDBj:4osp
PDBsum4osp
PubMed25200607
UniProtK0IB23

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