Structure of PDB 1v3t Chain B Binding Site BS01

Receptor Information
>1v3t Chain B (length=330) Species: 10141 (Cavia porcellus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FMVKAKSWTLKKHFQGKPTQSDFELKTVELPPLKNGEVLLEALFLSVDPY
MRIASKRLKEGAVMMGQQVARVVESKNSAFPAGSIVLAQSGWTTHFISDG
KGLEKLLTEWPDKLPLSLALGTIGMPGLTAYFGLLEVCGVKGGETVLVSA
AAGAVGSVVGQIAKLKGCKVVGAAGSDEKIAYLKQIGFDAAFNYKTVNSL
EEALKKASPDGYDCYFDNVGGEFLNTVLSQMKDFGKIAICGAISVYNRMD
QLPPGPSPESIIYKQLRIEGFIVYRWQGDVREKALRDLMKWVLEGKIQYH
EHVTKGFENMPAAFIEMLNGANLGKAVVTA
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 chain1v3t Chain B Residue 2350 [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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PDB1v3t Structural basis of leukotriene B4 12-hydroxydehydrogenase/15-Oxo-prostaglandin 13-reductase catalytic mechanism and a possible Src homology 3 domain binding loop
Resolution2.3 Å
Binding residue
(original residue number in PDB)		P48 M124 T128 G152 A153 V154 A173 G174 K178 Y193 N217 V218 C239 I242 Y245 F270 I271 V272 M316 L317 G319 N321
Binding residue
(residue number reindexed from 1)		P49 M125 T129 G153 A154 V155 A174 G175 K179 Y194 N218 V219 C240 I243 Y246 F271 I272 V273 M317 L318 G320 N322
Annotation score4
Enzymatic activity
Enzyme Commision number 1.3.1.48: 15-oxoprostaglandin 13-reductase.
1.3.1.74: 2-alkenal reductase [NAD(P)(+)].
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016628 oxidoreductase activity, acting on the CH-CH group of donors, NAD or NADP as acceptor
GO:0032440 2-alkenal reductase [NAD(P)+] activity
GO:0035798 2-alkenal reductase (NADPH) activity
GO:0036185 13-lipoxin reductase activity
GO:0047522 15-oxoprostaglandin 13-oxidase [NAD(P)+] activity
GO:0097257 leukotriene B4 12-hydroxy dehydrogenase activity
Biological Process
GO:0006693 prostaglandin metabolic process
GO:0036102 leukotriene B4 metabolic process
GO:2001302 lipoxin A4 metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1v3t, PDBe:1v3t, PDBj:1v3t
PDBsum1v3t
PubMed15007077
UniProtQ9EQZ5|PTGR1_CAVPO Prostaglandin reductase 1 (Gene Name=Ptgr1)

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