Structure of PDB 4bty Chain B Binding Site BS04

Receptor Information
>4bty Chain B (length=707) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQLFADLSREELTAVMRFLTQRLGPGLVDAAQARPSDNCVFSVELQLPPK
AAALAHLDRGSPPPAREALAIVFFGRQPQPNVSELVVGPLPHPSYMRDVT
VERHGGPLPYHRRPVLFQEYLDIDQMIFNRELPQASGLLHHCCFYKHRGR
NLVTMTTAPRGLQSGDRATWFGLYYNISGAGFFLHHVGLELLVNHKALDP
ARWTIQKVFYQGRYYDSLAQLEAQFEAGLVNVVLIPDNGTGGSWSLKSPV
PPGPAPPLQFYPQGPRFSVQGSRVASSLWTFSFGLGAFSGPRIFDVRFQG
ERLVYEISLQEALAIYGGNSPAAMTTRYVDGGFGMGKYTTPLTRGVDCPY
LATYVDWHFLLESQAPKTIRDAFCVFEQNQGLPLRRHHSDLYSHYFGGLA
ETVLVVRSMSTLLNYDYVWDTVFHPSGAIEIRFYATGYISSAFLFGATGK
YGNQVSEHTLGTVHTHSAHFKVDLDVAGLENWVWAEDMVFVPMAVPWSPE
HQLQRLQVTRKLLEMEEQAAFLVGSATPRYLYLASNHSNKWGHPRGYRIQ
MLSFAGEPLPQNSSMARGFSWERYQLAVTQRKEEEPSSSSVFNQNDPWAP
TVDFSDFINNETIAGKDLVAWVTAGFLHIPHAEDIPNTVTVGNGVGFFLR
PYNFFDEDPSFYSADSIYFRGDQDAGACEVNPLACLPQAAACAPDLPAFS
HGGFSHN
Ligand information
Ligand IDJWF
InChIInChI=1S/C23H23ClN8O/c1-30-10-12-31(13-11-30)18-8-4-17(5-9-18)27-20-14-21(33)32(19-6-2-16(24)3-7-19)29-22(20)23-25-15-26-28-23/h2-9,14-15,27H,10-13H2,1H3,(H,25,26,28)
InChIKeyQFOJWYRWOUEPJP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc5ccc(N4N=C(c1ncnn1)C(Nc3ccc(N2CCN(C)CC2)cc3)=CC4=O)cc5
OpenEye OEToolkits 1.9.2CN1CCN(CC1)c2ccc(cc2)NC3=CC(=O)N(N=C3c4[nH]ncn4)c5ccc(cc5)Cl
CACTVS 3.385CN1CCN(CC1)c2ccc(NC3=CC(=O)N(N=C3c4[nH]ncn4)c5ccc(Cl)cc5)cc2
FormulaC23 H23 Cl N8 O
Name5-[4-(4-methylpiperazin-1-yl)phenylamino]-2-(4-chlorophenyl)-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone
ChEMBLCHEMBL3139285
DrugBank
ZINCZINC000095921397
PDB chain4bty Chain B Residue 2000 [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]
PDB4bty Novel Pyridazinone Inhibitors for Vascular Adhesion Protein- 1 (Vap-1): Old Target - New Inhibition Mode.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		F173 Y176 L177 D180 T210 T212 F389 Y394 L469 H762
Binding residue
(residue number reindexed from 1)		F117 Y120 L121 D124 T154 T156 F333 Y338 L413 H706
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.70,IC50=0.020uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y372 D386 Y471 H520 H522 H684
Catalytic site (residue number reindexed from 1) Y316 D330 Y415 H464 H466 H628
Enzyme Commision number 1.4.3.21: primary-amine oxidase.
Gene Ontology
Molecular Function
GO:0005507 copper ion binding
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0008131 primary methylamine oxidase activity
GO:0016491 oxidoreductase activity
GO:0016641 oxidoreductase activity, acting on the CH-NH2 group of donors, oxygen as acceptor
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0046982 protein heterodimerization activity
GO:0048038 quinone binding
GO:0052595 aliphatic amine oxidase activity
Biological Process
GO:0006954 inflammatory response
GO:0007155 cell adhesion
GO:0009308 amine metabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0005737 cytoplasm
GO:0005769 early endosome
GO:0005783 endoplasmic reticulum
GO:0005794 Golgi apparatus
GO:0005886 plasma membrane
GO:0005902 microvillus
GO:0009986 cell surface
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4bty, PDBe:4bty, PDBj:4bty
PDBsum4bty
PubMed24304424
UniProtQ16853|AOC3_HUMAN Amine oxidase [copper-containing] 3 (Gene Name=AOC3)

[Back to BioLiP]