Structure of PDB 5lgb Chain A Binding Site BS01

Receptor Information
>5lgb Chain A (length=456) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPRVLVVGSGIAGLGAAQKLCSAAPHLRVLEATASAGGRIRSERCFGGVV
ELGAHWIHGPSQDNPVFQLAAEFGLLGEKIWSSSGTSVSLELMTEMARLF
YGLIERTREFLNESETPMASVGEFLKKEISQQVASWTDTRKRKLAILNTF
FNIECCVSGTHSMDLVALAPFGEYTVLDCILAGGYQGLTDRILASLPKDT
VAFDKPVKTIHWNGSFQEAAFPGETFPVLVECEDGARLPAHHVIVTVPLG
FLKEHQDTFFEPPLPAKKAEAIKKLGFGTNNKIFLEFEEPFWQFIQVVWE
DTSPLQDTALSLQDTWFKKLIGFLVQPHVLCGFIAGLESEFMETLSDEEV
LLSLTQVLRRVTGNPQLPAAKSVRRSQWHSAPYTRGSYSYVAVGSTGDDL
DLMAQPLPGLQVLFAGEATHRTFYSTTHGALLSGWREADRLVSLWDSQVE
QSRPRL
Ligand information
Ligand ID6YU
InChIInChI=1S/C39H53N11O15P2/c1-5-6-10-41-11-7-8-12-42-13-9-23(4)50-25-15-22(3)21(2)14-24(25)48(36-30(50)37(56)47-39(57)46-36)16-26(51)31(53)27(52)17-62-66(58,59)65-67(60,61)63-18-28-32(54)33(55)38(64-28)49-20-45-29-34(40)43-19-44-35(29)49/h6,9,13-15,19-20,26-28,31-33,38,41,51-55H,1,7-8,10-12,16-18H2,2-4H3,(H,58,59)(H,60,61)(H2,40,43,44)(H2,46,47,56,57)/b23-9+,42-13+/t26-,27+,28+,31-,32+,33+,38+/m0/s1
InChIKeyDOENOACRUGDSKX-BYAUSPTGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=CC=NCCCCNC[CH]=[C]=[CH2])N1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6
CACTVS 3.385CC(=C/C=NCCCCNC[CH]=[C]=[CH2])\N1c2cc(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6
OpenEye OEToolkits 2.0.5Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(=CC=NCCCCNCC=C=C)C
OpenEye OEToolkits 2.0.5Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)/C(=C/C=NCCCCNCC=C=C)/C
FormulaC39 H53 N11 O15 P2
NameFAD-MDL72527 adduct
ChEMBL
DrugBank
ZINC
PDB chain5lgb Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5lgb The Structure of Murine N(1)-Acetylspermine Oxidase Reveals Molecular Details of Vertebrate Polyamine Catabolism.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V11 G12 G14 A16 E37 A38 G44 R45 G59 A60 H61 W62 H64 D211 V240 V280 P281 W420 Y425 Y430 G464 E465 S473 T474 T475 A478
Binding residue
(residue number reindexed from 1)		V7 G8 G10 A12 E31 A32 G38 R39 G53 A54 H55 W56 H58 D178 V207 V247 P248 W378 Y383 Y388 G416 E417 S425 T426 T427 A430
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H64
Catalytic site (residue number reindexed from 1) H58
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:5lgb, PDBe:5lgb, PDBj:5lgb
PDBsum5lgb
PubMed28029774
UniProtQ8C0L6|PAOX_MOUSE Peroxisomal N(1)-acetyl-spermine/spermidine oxidase (Gene Name=Paox)

[Back to BioLiP]