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Structure of PDB 1bcu Chain H Binding Site BS03

Receptor Information
>1bcu Chain H (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPS
VLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGP
FVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
Ligand information
Ligand IDPRL
InChIInChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
InChIKeyWDVSHHCDHLJJJR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c3c(cc2c1cc(N)cc2)ccc(c3)N
CACTVS 3.341Nc1ccc2cc3ccc(N)cc3nc2c1
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc3ccc(cc3n2)N)N
FormulaC13 H11 N3
NamePROFLAVIN
ChEMBLCHEMBL55400
DrugBankDB01123
ZINCZINC000003775644
PDB chain1bcu Chain H Residue 280 [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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PDB1bcu X-ray and spectrophotometric studies of the binding of proflavin to the S1 specificity pocket of human alpha-thrombin.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D189 A190 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		D191 A192 W219 G220 G222 C223
Annotation score1
Binding affinityMOAD: Kd=0.53mM
PDBbind-CN: -logKd/Ki=3.28,Kd=0.53mM
BindingDB: IC50=12000nM
Enzymatic activity
Enzyme Commision number 3.4.21.5: thrombin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005509 calcium ion binding
Biological Process
GO:0006508 proteolysis
GO:0007596 blood coagulation

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Molecular Function
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Biological Process
External links
PDB RCSB:1bcu, PDBe:1bcu, PDBj:1bcu
PDBsum1bcu
PubMed9559654
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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