Structure of PDB 3hig Chain A Binding Site BS04

Receptor Information
>3hig Chain A (length=715) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRKAGVFSDLSNQELKAVHSFLWSKKELRLQPSSTTTMAKNTVFLIEMLL
PKKYHVLRFLDKGERHPVREARAVIFFGDQEHPNVTEFAVGPLPGPCYMR
ALSPRPGYQSSWASRPISTAEYALLYHTLQEATKPLHQFFLNTTGFSFQD
CHDRCLAFTDVAPRGVASGQRRSWLIIQRYVEGYFLHPTGLELLVDHGST
DAGHWAVEQVWYNGKFYGSPEELARKYADGEVDVVVLEDPLEPPLFSSHK
PRGDFPSPIHVSGPRLVQPHGPRFRLEGNAVLYGGWSFAFRLRSSSGLQV
LNVHFGGERIAYEVSVQEAVALYGGHTPAGMQTKYLDVGWGLGSVTHELA
PGIDCPETATFLDTFHYYDADDPVHYPRALCLFEMPTGVPLRRHFNSNFK
GGFNFYAGLKGQVLVLRTTSTVYNYDYIWDFIFYPNGVMEAKMHATGYVH
ATFYTPEGLRHGTRLHTHLIGNIHTHLVHYRVDLDVAGTKNSFQTLQMKL
ENITNPWSPRHRVVQPTLEQTQYSWERQAAFRFKRKLPKYLLFTSPQENP
WGHKRSYRLQIHSMADQVLPPGWQEEQAITWARYPLAVTKYRESELCSSS
IYHQNDPWDPPVVFEQFLHNNENIENEDLVAWVTVGFLHIPHSEDIPNTA
TPGNSVGFLLRPFNFFPEDPSLASRDTVIVWPRDNGPNYVQRWIPEDRDC
SMPPPFSYNGTYRPV
Ligand information
Ligand IDBRN
InChIInChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)
InChIKeyXNYZHCFCZNMTFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=N)N)N/N=N/c2ccc(cc2)C(=N)N
CACTVS 3.341NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1
ACDLabs 10.04N(=N/Nc1ccc(cc1)C(=[N@H])N)\c2ccc(C(=[N@H])N)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=N)N)NN=Nc2ccc(cc2)C(=N)N
FormulaC14 H15 N7
NameBERENIL;
DIMINAZINE ACETURATE;
1,3-TRIS-(4'AMIDINOPHENYL)TRIAZINE
ChEMBLCHEMBL35241
DrugBankDB03608
ZINCZINC000003830706
PDB chain3hig Chain A Residue 901 [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]
PDB3hig Structure and inhibition of human diamine oxidase
Resolution2.09 Å
Binding residue
(original residue number in PDB)		Y148 D186 Y371 D373 W376 Y459
Binding residue
(residue number reindexed from 1)		Y122 D160 Y335 D337 W340 Y423
Annotation score1
Binding affinityMOAD: Ki=13nM
PDBbind-CN: -logKd/Ki=7.89,Ki=13nM
BindingDB: Ki=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y359 D373 Y461 H510 H512 H675
Catalytic site (residue number reindexed from 1) Y323 D337 Y425 H474 H476 H639
Enzyme Commision number 1.4.3.22: diamine 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:0008201 heparin binding
GO:0016491 oxidoreductase activity
GO:0016641 oxidoreductase activity, acting on the CH-NH2 group of donors, oxygen as acceptor
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0048038 quinone binding
GO:0050232 putrescine oxidase activity
GO:0052597 diamine oxidase activity
GO:0052598 histamine oxidase activity
Biological Process
GO:0009308 amine metabolic process
GO:0009445 putrescine metabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005777 peroxisome
GO:0005886 plasma membrane
GO:0005923 bicellular tight junction
GO:0035580 specific granule lumen
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3hig, PDBe:3hig, PDBj:3hig
PDBsum3hig
PubMed19764817
UniProtP19801|AOC1_HUMAN Diamine oxidase [copper-containing] (Gene Name=AOC1)

[Back to BioLiP]