PDB Entry (2y5g)

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PDB ID: 2y5g Resolution: 1.29 Å Exp. Method: X-RAY DIFFRACTION
PMID: 22162109 DOI: 10.1002/chem.201102571
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: 782.272 Depth: 20.4626
Hydrophobicity: 0.672727 Drug Score: 0.328367
Pocket Similarity: Calculate
Ligand
Ligand Name:   3-[(3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-2-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM
HET ID:   FJD PubChem:   54751669
DrugBank:   - ChEMBL:   CHEMBL4283525
Canonical SMILES:   O=C1N(CCC[N+](C)(C)C)C(=O)[C@@H]2[C@H]1[C@H](c1ncc(o1)c1ccc(s1)Cl)N1[C@H]2CCC1
Standard InChI:   InChI=1S/C22H28ClN4O3S/c1-27(2,3)11-5-10-26-21(28)17-13-6-4-9-25(13)19(18(17)22(26)29)20-24-12-14(30-20)15-7-8-16(23)31-15/h7-8,12-13,17-19H,4-6,9-11H2,1-3H3/q+1/t13-,17-,18-,19+/m0/s1
Molecular Formula:   C22H28ClN4O3S+ Mol. Weight:   464.00073 Heavy Atoms:   31
Charge:   1 Is Chiral:   True logP:   3.1489
HBD:   0 HBA:   7 TPSA:   94.89
#Bonds:   39 #Rotatable Bonds:   6 Shape Complexity:   0.59090906
Stereocomplexity:   0.22727273 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
PDBBind Ki : 146 nM
Binding MOAD Ki : 146 nM