Structure of PDB 5lae Chain A Binding Site BS01

Receptor Information
>5lae Chain A (length=455) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPRVLVVGSGIAGLGAAQKLCSHRAAPHLRVLEATASAGGRIRSERCFGG
VVELGAHWIHGPSQDNPVFQLAAEFGLLGEKELSPSMIWSSSGTSVSLEL
MTEMARLFYGLIERTREASVGEFLKKEISQQVEDTRKRKLAILNTFFNIE
CCVSGTHSMDLVALAPFGEYTVLPGLDCILAGGYQGLTDRILASLPKDTV
AFDKPVKTIHWNGSFQEAAFPGETFPVLVECEDGARLPAHHVIVTVPLGF
LKEHQDTFFEPPLPAKKAEAIKKLGFGTNNKIFLEFEEPFWEPDCQFIQV
VWEDTSPLQDTALSLQDTWFKKLIGFLVQPSHVLCGFIAGLESEFMETLS
DEEVLLSLTQVLRRVTGNPQLPAAKSVRRSQWHSAPYTRGSYSYVAVGST
GDDLDLMAQPLPGLQVLFAGEATHRTFYSTTHGALLSGWREADRLVSLWD
SQVEQ
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 chain5lae Chain A Residue 1801 [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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PDB5lae The Structure of Murine N(1)-Acetylspermine Oxidase Reveals Molecular Details of Vertebrate Polyamine Catabolism.
Resolution1.85 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 S429 Y430 G464 E465 S473 T474 T475 A478
Binding residue
(residue number reindexed from 1)		V7 G8 G10 A12 L32 E33 A34 G40 R41 G55 A56 H57 W58 H60 P205 V206 V246 P247 W382 Y387 S391 Y392 G420 E421 S429 T430 T431 A434
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H64
Catalytic site (residue number reindexed from 1) H60
Enzyme Commision number 1.5.3.13: N(1)-acetylpolyamine oxidase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:5lae, PDBe:5lae, PDBj:5lae
PDBsum5lae
PubMed28029774
UniProtQ8C0L6|PAOX_MOUSE Peroxisomal N(1)-acetyl-spermine/spermidine oxidase (Gene Name=Paox)

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