Structure of PDB 3hi7 Chain B Binding Site BS03

Receptor Information
>3hi7 Chain B (length=710) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKAGVFSDLSNQELKAVHSFLWSKKELRLQPSSTTTMAKNTVFLIEMLLP
KKYHVLRFLDKGERHPVREARAVIFFGDQEHPNVTEFAVGPLPGPCYMRA
LSPRPGYQSSWASRPISTAEYALLYHTLQEATKPLHQFFLNTTGFSFQDC
HDRCLAFTDVAPRGVASGQRRSWLIIQRYVEGYFLHPTGLELLVDHGSTD
AGHWAVEQVWYNGKFYGSPEELARKYADGEVDVVVLEPPLFSSHKPRGDF
PSPIHVSGPRLVQPHGPRFRLEGNAVLYGGWSFAFRLRSSSGLQVLNVHF
GGERIAYEVSVQEAVALYGGHTPAGMQTKYLDVGWGLGSVTHELAPGIDC
PETATFLDTFHYYDADDPVHYPRALCLFEMPTGVPLRRHFNSNFKGGFNF
YAGLKGQVLVLRTTSTVYNYDYIWDFIFYPNGVMEAKMHATGYVHATFYT
PEGLRHGTRLHTHLIGNIHTHLVHYRVDLDVAGTKNSFQTLQMKLENITN
PWSPRHRVVQPTLEQTQYSWERQAAFRFKRKLPKYLLFTSPQENPWGHKR
SYRLQIHSMADQVLPPGWQEEQAITWARYPLAVTKYRESELCSSSIYHQN
DPWDPPVVFEQFLHNNENIENEDLVAWVTVGFLHIPHSEDIPNTATPGNS
VGFLLRPFNFFPEDPSLASRDTVIVWPRDNGPNYVQRWIPEDRDCSMPPP
FSYNGTYRPV
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain3hi7 Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hi7 Structure and inhibition of human diamine oxidase
Resolution1.799 Å
Binding residue
(original residue number in PDB)		E562 F653 N656 E658
Binding residue
(residue number reindexed from 1)		E521 F612 N615 E617
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y359 D373 Y461 H510 H512 H675
Catalytic site (residue number reindexed from 1) Y318 D332 Y420 H469 H471 H634
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3hi7, PDBe:3hi7, PDBj:3hi7
PDBsum3hi7
PubMed19764817
UniProtP19801|AOC1_HUMAN Diamine oxidase [copper-containing] (Gene Name=AOC1)

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