Structure of PDB 1bhx Chain F Binding Site BS01

Receptor Information
>1bhx Chain F (length=105) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGD
SGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVI
DQFGE
Ligand information
Ligand IDR56
InChIInChI=1S/C19H28N6O4S2/c20-19(21)23-10-4-9-22-17(26)15-11-30-16-8-7-14(18(27)25(15)16)24-31(28,29)12-13-5-2-1-3-6-13/h1-3,5-6,14-16,24H,4,7-12H2,(H,22,26)(H4,20,21,23)/t14-,15+,16+/m1/s1
InChIKeySOIIHESTBYNJRH-PMPSAXMXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)N[C@@H]2CC[C@H]3N(C2=O)[C@@H](CS3)C(=O)NCCCNC(=N)N
CACTVS 3.341NC(=N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](N[S](=O)(=O)Cc3ccccc3)C(=O)N12
ACDLabs 10.04O=S(=O)(NC2C(=O)N1C(SCC1C(=O)NCCCNC(=[N@H])N)CC2)Cc3ccccc3
CACTVS 3.341NC(=N)NCCCNC(=O)[CH]1CS[CH]2CC[CH](N[S](=O)(=O)Cc3ccccc3)C(=O)N12
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)NC2CCC3N(C2=O)C(CS3)C(=O)NCCCNC(=N)N
FormulaC19 H28 N6 O4 S2
Name5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO-PROPYL)-AMIDE
ChEMBLCHEMBL1180303
DrugBank
ZINCZINC000003832085
PDB chain1bhx Chain F Residue 1 [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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PDB1bhx Rational design, synthesis, and X-ray structure of selective noncovalent thrombin inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D189 A190 C191 S195 S214 W215 G216 E217
Binding residue
(residue number reindexed from 1)		D45 A46 C47 S51 S72 W73 G74 E75
Annotation score1
Binding affinityMOAD: Ki=0.145uM
PDBbind-CN: -logKd/Ki=6.84,Ki=0.145uM
BindingDB: Ki=145nM
Enzymatic activity
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:1bhx, PDBe:1bhx, PDBj:1bhx
PDBsum1bhx
PubMed9733491
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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