Structure of PDB 3bi4 Chain B Binding Site BS02

Receptor Information
>3bi4 Chain B (length=496) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKKVIIIGAGIAGLKAASTLHQNGIQDCLVLEARDRVGGRLQTVTGYQGR
KYDIGASWHHDTLTNPLFLEEAQLSLNDGRTRFVFDDDNFIYIDEERGRV
DHDKELLLEIVDNEMSKFAELEFHGVSDCSFFQLVMKYLLQRRQFLTNDQ
IRYLPQLCRYLELWHGLDWKLLSAKDTYFGHQGRNAFALNYDSVVQRIAQ
SFPQNWLKLSCEVKSITREPSKNVTVNCEDGTVYNADYVIITVPQSVLNL
SVQPEKNLRGRIEFQPPLKPVIQDAFDKIHFGALGKVIFEFEECCWSNES
SKIVTLANSTNEFVEIVRNAENLDELDSMLERETSVTCWSQPLFFVNLSK
STGVASFMMLMQAPLTNHIESIREDKERLFSFFQPVLNKIMKCLDSEDVI
DGMRPIENIANANKPVLRNIIVSNWTRDPYSRGAYSACFPGDDPVDMVVA
MSNGQDSRIRFAGEHTIMDGAGCAYGAWESGRREATRISDLLKLEH
Ligand information
Ligand ID298
InChIInChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h3-6,9-10H,7-8,11-12H2,1-2H3/b5-3-,6-4+,13-9+,14-10?
InChIKeyGWPFNFBITHRYML-AQVGAVBMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C\C=C\C=NCCCCN=C\C=C/C
ACDLabs 10.04N(=C\C=C\C)\CCCC/N=C/C=C\C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC=CC=NCCCCN=CC=CC
OpenEye OEToolkits 1.5.0C\C=C\C=NCCCC/N=C/C=C\C
FormulaC12 H20 N2
NameN-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(2E)-but-2-en-1-ylidene]butane-1,4-diamine
ChEMBL
DrugBank
ZINC
PDB chain3bi4 Chain B Residue 1002 [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]
PDB3bi4 Crystal structures of fms1 in complex with its inhibitors
Resolution2.2 Å
Binding residue
(original residue number in PDB)		W65 H67 L173 W174 H175 L375 Y450 S451 C488
Binding residue
(residue number reindexed from 1)		W58 H60 L163 W164 H165 L360 Y435 S436 C473
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H67
Catalytic site (residue number reindexed from 1) H60
Enzyme Commision number 1.5.3.17: non-specific polyamine oxidase.
Gene Ontology
Molecular Function
GO:0003682 chromatin binding
GO:0016491 oxidoreductase activity
GO:0046592 polyamine oxidase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0052897 N8-acetylspermidine:oxygen oxidoreductase (propane-1,3-diamine-forming) activity
GO:0052901 spermine oxidase activity
GO:0052903 N(1)-acetylpolyamine oxidase (3-acetamidopropanal-forming) activity
Biological Process
GO:0006338 chromatin remodeling
GO:0015940 pantothenate biosynthetic process
GO:0046208 spermine catabolic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3bi4, PDBe:3bi4, PDBj:3bi4
PDBsum3bi4
PubMed
UniProtP50264|FMS1_YEAST Polyamine oxidase FMS1 (Gene Name=FMS1)

[Back to BioLiP]