Receptor
PDB id Resolution Class Description Source Keywords
5Q0F 2.12 Å EC: 3.4.21.27 FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL [(4R,5E,8S)- 3-[5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL]PROP-2-ENOYL}AMINO)-2 -OXO-1,3,4,7,8,10-HEXAHYDRO-2H-12,9-(AZENO)-1,10- BE NZODIAZACYCLOTETRADECIN-15-YL]CARBAMATE HOMO SAPIENS HYDROLASE SERINE PROTEASE BLOOD COAGULATION FACTOR PROTEIINHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: MACROCYCLIC INHIBITORS OF FACTOR XIA: DISCOVERY OF ALKYL-SUBSTITUTED MACROCYCLIC AMIDE LINKERS WITH IM POTENCY. BIOORG. MED. CHEM. LETT. V. 27 3833 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:303;
A:302;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
EDO A:304;
A:312;
A:310;
A:307;
A:308;
A:309;
A:313;
A:315;
A:311;
A:305;
A:314;
A:306;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
9FA A:301;
Valid;
none;
Ki = 0.13 nM
602.044 C29 H28 Cl N9 O4 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5Q0F 2.12 Å EC: 3.4.21.27 FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL [(4R,5E,8S)- 3-[5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL]PROP-2-ENOYL}AMINO)-2 -OXO-1,3,4,7,8,10-HEXAHYDRO-2H-12,9-(AZENO)-1,10- BE NZODIAZACYCLOTETRADECIN-15-YL]CARBAMATE HOMO SAPIENS HYDROLASE SERINE PROTEASE BLOOD COAGULATION FACTOR PROTEIINHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: MACROCYCLIC INHIBITORS OF FACTOR XIA: DISCOVERY OF ALKYL-SUBSTITUTED MACROCYCLIC AMIDE LINKERS WITH IM POTENCY. BIOORG. MED. CHEM. LETT. V. 27 3833 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5Q0F Ki = 0.13 nM 9FA C29 H28 Cl N9 O4 C[C@@H]1CC....
2 4TY6 Ki = 30 nM 39D C26 H31 N5 O2 c1ccc(cc1)....
3 4X6N Ki = 1.5 nM 3Y5 C27 H23 Cl2 N11 O c1ccc(cc1)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5Q0F Ki = 0.13 nM 9FA C29 H28 Cl N9 O4 C[C@@H]1CC....
2 4TY6 Ki = 30 nM 39D C26 H31 N5 O2 c1ccc(cc1)....
3 4X6N Ki = 1.5 nM 3Y5 C27 H23 Cl2 N11 O c1ccc(cc1)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5Q0F Ki = 0.13 nM 9FA C29 H28 Cl N9 O4 C[C@@H]1CC....
2 4TY6 Ki = 30 nM 39D C26 H31 N5 O2 c1ccc(cc1)....
3 4X6N Ki = 1.5 nM 3Y5 C27 H23 Cl2 N11 O c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 9FA; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 9FA 1 1
2 7DS 0.801527 0.931507
3 9FD 0.757353 0.934211
4 9EY 0.722628 0.893333
5 7DK 0.71223 0.906667
6 9ZM 0.680272 0.918919
7 7DL 0.487179 0.866667
8 9F1 0.472603 0.875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5Q0F; Ligand: 9FA; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 5q0f.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 5FAH 5VT 48.2143
2 1NFU RRP 49.5902
3 2BDG PBZ 49.7758
4 1UTJ ABN 50
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