PDB Entry (1f0s)

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Visualizer: MichelaNGLo

PDB ID: 1f0s Resolution: 2.1 Å Exp. Method: X-RAY DIFFRACTION
PMID: 10966741 DOI: 10.1021/jm000940u
Protein
Protein Name: Coagulation factor X
Protein Class: HYDROLASE
Uniprot ID/ACC: P00742 (FA10_HUMAN) Organism: Homo sapiens
Gene Symbol: F10 Gene ID: 2159
Pocket Descriptors
Volume: 764.48 Depth: 21.1811
Hydrophobicity: 0.668293 Drug Score: 0.244723
Pocket Similarity: Calculate
Ligand
Ligand Name:   THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE
HET ID:   PR2 PubChem:   445481
DrugBank:   DB08426 ChEMBL:   CHEMBL1235423
Canonical SMILES:   O=C1N(CC[C@@H]1NS(=O)(=O)c1sc2c(c1)nccc2)Cc1[nH]c2c(c1)ccnc2
Standard InChI:   InChI=1S/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2/t14-/m0/s1
Molecular Formula:   C19H17N5O3S2 Mol. Weight:   427.49997 Heavy Atoms:   29
Charge:   0 Is Chiral:   True logP:   3.6616
HBD:   2 HBA:   8 TPSA:   144.67
#Bonds:   35 #Rotatable Bonds:   5 Shape Complexity:   0.21052632
Stereocomplexity:   0.05263158 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
PDBBind Ki : 18 nM
BindingDB Ki : 18 nM
Binding MOAD Ki : 18 nM