Structure of PDB 5fwn Chain A Binding Site BS01

Receptor Information
>5fwn Chain A (length=282) Species: 31958 (Amycolatopsis orientalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQNLPVTVAGLGPMGSALAAALLDRGHDVTVWNRSPGKAAPLVAKGARQA
DDIVDAVSASRLLVVCLADYDALYSALGPAREALRGRVVVNLNSGTPKEA
NEALRWAERHGTGYLDGAIMVPPAMVGHPGSVFLYSGSAEVFEEYKETLA
GLGDPVHLGTEAGLAVLYNTALLSMMYSSMNGFLHAAALVGSAGVPAAEF
TKLAVDWFLPAVIGQIIKAEAPTIDYPGDAGSLEMNVTTLKHIIGTSQEQ
GVDTEIPVRNKELLDRAVAAGSSYYSVIELWR
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 chain5fwn Chain A Residue 1291 [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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PDB5fwn Stereoselectivity and Structural Characterization of an Imine Reductase (Ired) from Amycolatopsis Orientalis
Resolution2.14 Å
Binding residue
(original residue number in PDB)		G14 M16 N35 R36 S37 K40 L69 A70 A74 S77
Binding residue
(residue number reindexed from 1)		G12 M14 N33 R34 S35 K38 L67 A68 A72 S75
Annotation score4
Enzymatic activity
Enzyme Commision number 1.5.1.48: 2-methyl-1-pyrroline reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding
GO:0050661 NADP binding

View graph for
Molecular Function
External links
PDB RCSB:5fwn, PDBe:5fwn, PDBj:5fwn
PDBsum5fwn
PubMed
UniProtR4SNK4

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