Structure of PDB 5mbx Chain A Binding Site BS01

Receptor Information
>5mbx Chain A (length=472) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPRVLVVGSGIAGLGAAQKLCSAPHLRVLEATASAGGRIRSERCFGGVVE
LGAHWIHGPSQDNPVFQLAAEFGLLGEKELSEENQLVSMIWSSSGTSVSL
ELMTEMARLFYGLIERTREFLNESETPMASVGEFLKKEISQQVASWTRKR
KLAILNTFFNIECCVSGTHSMDLVALAPFGEYTVLPGLDCILAGGYQGLT
DRILASLPKDTVAFDKPVKTIHWNGSFQEAAFPGETFPVLVECEDGARLP
AHHVIVTVPLGFLKEHQDTFFEPPLPAKKAEAIKKLGFGTNNKIFLEFEE
PFWEPDCQFIQVVWEDTSPLQDTALSLQDTWFKKLIGFLVQPSHVLCGFI
AGLESEFMETLSDEEVLLSLTQVLRRVTGNPQLPAAKSVRRSQWHSAPYT
RGSYSYVAVGSTGDDLDLMAQPLPGLQVLFAGEATHRTFYSTTHGALLSG
WREADRLVSLWDSQVEQSRPRL
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain5mbx Chain A Residue 1801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mbx The Structure of Murine N(1)-Acetylspermine Oxidase Reveals Molecular Details of Vertebrate Polyamine Catabolism.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		V11 G12 G14 A16 L36 E37 A38 G44 R45 G59 A60 H61 W62 H64 P239 V240 V280 P281 W420 Y425 Y430 G464 E465 S473 T474 T475 A478
Binding residue
(residue number reindexed from 1)		V7 G8 G10 A12 L29 E30 A31 G37 R38 G52 A53 H54 W55 H57 P217 V218 V258 P259 W394 Y399 Y404 G432 E433 S441 T442 T443 A446
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H64
Catalytic site (residue number reindexed from 1) H57
Enzyme Commision number 1.5.3.13: N(1)-acetylpolyamine oxidase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046592 polyamine oxidase activity
GO:0052901 spermine oxidase activity
GO:0052903 N(1)-acetylpolyamine oxidase (3-acetamidopropanal-forming) activity
Biological Process
GO:0006598 polyamine catabolic process
GO:0008215 spermine metabolic process
GO:0009446 putrescine biosynthetic process
GO:0009447 putrescine catabolic process
GO:0046203 spermidine catabolic process
GO:0046208 spermine catabolic process
GO:1901307 positive regulation of spermidine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005777 peroxisome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5mbx, PDBe:5mbx, PDBj:5mbx
PDBsum5mbx
PubMed28029774
UniProtQ8C0L6|PAOX_MOUSE Peroxisomal N(1)-acetyl-spermine/spermidine oxidase (Gene Name=Paox)

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