Structure of PDB 3po1 Chain C Binding Site BS02

Receptor Information
>3po1 Chain C (length=102) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGD
SGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVI
DQ
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
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3po1 Discovery of benzothiazole guanidines as novel inhibitors of thrombin and trypsin IV.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		D229 A230 E232 V255 S256 W257 G258
Binding residue
(residue number reindexed from 1)		D45 A46 E48 V71 S72 W73 G74
Annotation score1
Binding affinityMOAD: Kd=95uM
PDBbind-CN: -logKd/Ki=4.02,Kd=95uM
Enzymatic activity
Catalytic site (original residue number in PDB) E232 G233 D234 S235 G236
Catalytic site (residue number reindexed from 1) E48 G49 D50 S51 G52
Enzyme Commision number 3.4.21.5: thrombin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3po1, PDBe:3po1, PDBj:3po1
PDBsum3po1
PubMed22726924
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

[Back to BioLiP]