Structure of PDB 3bu1 Chain A Binding Site BS01

Receptor Information
>3bu1 Chain A (length=144) Species: 34602 (Argas monolakensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CDTVSAWQSLRGPGTGGYYLFKTTEGGKTDCTYVKGSNFNDAAQTATYTY
GNLGSGNQLTQQTASASISGNAIVVGTDHSEVLYSDGSTCDVVRLNGQIE
LWIHSSATSNTGNLNSCCTDKFNQEKGSRPEHVVYRSTCPNLPQ
Ligand information
Ligand IDHSM
InChIInChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
InChIKeyNTYJJOPFIAHURM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(nc[nH]1)CCN
CACTVS 3.341NCCc1c[nH]cn1
ACDLabs 10.04n1c(cnc1)CCN
FormulaC5 H9 N3
NameHISTAMINE
ChEMBLCHEMBL90
DrugBankDB05381
ZINCZINC000000388081
PDB chain3bu1 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bu1 Structure, function, and evolution of biogenic amine-binding proteins in soft ticks.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		S12 Y21 V37 Y51 D94 W105
Binding residue
(residue number reindexed from 1)		S9 Y18 V34 Y48 D91 W102
Annotation score4
Binding affinityMOAD: Kd=7.1nM
PDBbind-CN: -logKd/Ki=8.15,Kd=7.1nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0030682 symbiont-mediated perturbation of host defenses

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Molecular Function
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Biological Process
External links
PDB RCSB:3bu1, PDBe:3bu1, PDBj:3bu1
PDBsum3bu1
PubMed18445596
UniProtQ09JX9

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