Structure of PDB 4btw Chain A Binding Site BS04

Receptor Information
>4btw Chain A (length=711) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THPGQSQLFADLSREELTAVMRFLTQRLGPGLVDAAQARPSDNCVFSVEL
QLPPKAAALAHLDRGSPPPAREALAIVFFGRQPQPNVSELVVGPLPHPSY
MRDVTVERHGGPLPYHRRPVLFQEYLDIDQMIFNRELPQASGLLHHCCFY
KHRGRNLVTMTTAPRGLQSGDRATWFGLYYNISGAGFFLHHVGLELLVNH
KALDPARWTIQKVFYQGRYYDSLAQLEAQFEAGLVNVVLIPDNGTGGSWS
LKSPVPPGPAPPLQFYPQGPRFSVQGSRVASSLWTFSFGLGAFSGPRIFD
VRFQGERLVYEISLQEALAIYGGNSPAAMTTRYVDGGFGMGKYTTPLTRG
VDCPYLATYVDWHFLLESQAPKTIRDAFCVFEQNQGLPLRRHHSDLYSHY
FGGLAETVLVVRSMSTLLNYDYVWDTVFHPSGAIEIRFYATGYISSAFLF
GATGKYGNQVSEHTLGTVHTHSAHFKVDLDVAGLENWVWAEDMVFVPMAV
PWSPEHQLQRLQVTRKLLEMEEQAAFLVGSATPRYLYLASNHSNKWGHPR
GYRIQMLSFAGEPLPQNSSMARGFSWERYQLAVTQRKEEEPSSSSVFNQN
DPWAPTVDFSDFINNETIAGKDLVAWVTAGFLHIPHAEDIPNTVTVGNGV
GFFLRPYNFFDEDPSFYSADSIYFRGDQDAGACEVNPLACLPQAAACAPD
LPAFSHGGFSH
Ligand information
Ligand IDJW7
InChIInChI=1S/C18H20N6O/c25-16-11-15(21-13-7-3-1-4-8-13)17(18-19-12-20-22-18)23-24(16)14-9-5-2-6-10-14/h2,5-6,9-13,21H,1,3-4,7-8H2,(H,19,20,22)
InChIKeyCRZJAUQQVQGZNE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)N2C(=O)C=C(C(=N2)c3[nH]cnn3)NC4CCCCC4
CACTVS 3.385O=C1C=C(NC2CCCCC2)C(=NN1c3ccccc3)c4[nH]cnn4
ACDLabs 12.01O=C2C=C(C(=NN2c1ccccc1)c3nncn3)NC4CCCCC4
FormulaC18 H20 N6 O
Name5-(cyclohexylamino)-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone
ChEMBLCHEMBL3110303
DrugBank
ZINCZINC000095920871
PDB chain4btw Chain A Residue 2000 [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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PDB4btw Novel Pyridazinone Inhibitors for Vascular Adhesion Protein- 1 (Vap-1): Old Target - New Inhibition Mode.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y176 L177 D180 T210 T212 F389 Y394 L469
Binding residue
(residue number reindexed from 1)		Y125 L126 D129 T159 T161 F338 Y343 L418
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.15,IC50=0.071uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y372 D386 Y471 H520 H522 H684
Catalytic site (residue number reindexed from 1) Y321 D335 Y420 H469 H471 H633
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4btw, PDBe:4btw, PDBj:4btw
PDBsum4btw
PubMed24304424
UniProtQ16853|AOC3_HUMAN Amine oxidase [copper-containing] 3 (Gene Name=AOC3)

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