Structure of PDB 3po1 Chain B Binding Site BS03

Receptor Information
>3po1 Chain B (length=147) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKET
Ligand information
Ligand IDMKY
InChIInChI=1S/C12H14N4O3S/c1-2-19-10(18)6-16-8-4-3-7(17)5-9(8)20-12(16)15-11(13)14/h3-5,17H,2,6H2,1H3,(H3,13,14)/b15-12-
InChIKeyQHEKEKSMRXTAKP-QINSGFPZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0[H]/N=C(\N)/N=C\1/N(c2ccc(cc2S1)O)CC(=O)OCC
ACDLabs 12.01O=C(OCC)CN1c2ccc(O)cc2S\C1=N/C(=[N@H])N
CACTVS 3.370CCOC(=O)CN1C(Sc2cc(O)ccc12)=NC(N)=N
OpenEye OEToolkits 1.7.0CCOC(=O)CN1c2ccc(cc2SC1=NC(=N)N)O
FormulaC12 H14 N4 O3 S
Nameethyl [(2Z)-2-(carbamimidoylimino)-6-hydroxy-1,3-benzothiazol-3(2H)-yl]acetate
ChEMBL
DrugBank
ZINCZINC000103549934
PDB chain3po1 Chain C Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3po1 Discovery of benzothiazole guanidines as novel inhibitors of thrombin and trypsin IV.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		H79 Y83 W86 L132
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 L96
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.02,Kd=95uM
Enzymatic activity
Catalytic site (original residue number in PDB) H79 D135
Catalytic site (residue number reindexed from 1) H43 D99
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:3po1, PDBe:3po1, PDBj:3po1
PDBsum3po1
PubMed22726924
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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