Structure of PDB 3p70 Chain D Binding Site BS03

Receptor Information
>3p70 Chain D (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEKGQP
SVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGG
PFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
Ligand information
Ligand IDBEN
InChIInChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
InChIKeyPXXJHWLDUBFPOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccccc1)/N
CACTVS 3.341NC(=N)c1ccccc1
ACDLabs 10.04[N@H]=C(N)c1ccccc1
OpenEye OEToolkits 1.5.0[H]N=C(c1ccccc1)N
FormulaC7 H8 N2
NameBENZAMIDINE
ChEMBLCHEMBL20936
DrugBank
ZINCZINC000000036634
PDB chain3p70 Chain D Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3p70 Structural basis of thrombin-mediated factor V activation: the Glu666-Glu672 sequence is critical for processing at the heavy chain-B domain junction.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		D562 A563 S568 V588 W590 G591
Binding residue
(residue number reindexed from 1)		D192 A193 S198 V218 W220 G221
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H406 D462 E565 G566 D567 S568 G569
Catalytic site (residue number reindexed from 1) H43 D99 E195 G196 D197 S198 G199
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:3p70, PDBe:3p70, PDBj:3p70
PDBsum3p70
PubMed21555742
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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