Receptor
PDB id Resolution Class Description Source Keywords
1nfu 2.05 Å EC: 3.4.21.6 CRYSTAL STRUCTURE OF HUMAN COAGULATION FACTOR XA COMPLEXED WITH RPR132747 HOMO SAPIENS HYDROLASE
Ref.: MOLECULAR STRUCTURES OF HUMAN FACTOR XA COMPLEXED WITH KETOPIPERAZINE INHIBITORS: PREFERENCE FOR A NEUTRAL GROUP IN THE S1 POCKET. J.MED.CHEM. V. 46 685 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:300;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
RRP A:301;
 Valid;
 none;
 Ki = 18 nM
462.973 C20 H19 Cl N4 O3 S2 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NFU 2.05 Å EC: 3.4.21.6 CRYSTAL STRUCTURE OF HUMAN COAGULATION FACTOR XA COMPLEXED WITH RPR132747 HOMO SAPIENS HYDROLASE
Ref.: MOLECULAR STRUCTURES OF HUMAN FACTOR XA COMPLEXED WITH KETOPIPERAZINE INHIBITORS: PREFERENCE FOR A NEUTRAL GROUP IN THE S1 POCKET. J.MED.CHEM. V. 46 685 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1NFU Ki = 18 nM RRP C20 H19 Cl N4 O3 S2 c1cc(cc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1NFU Ki = 18 nM RRP C20 H19 Cl N4 O3 S2 c1cc(cc(c1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2Y82 Ki = 4 nM 930 C24 H23 Cl F N3 O3 S c1cc(cc2c1....
2 1KSN Ki = 0.4 nM FXV C25 H27 N4 O4 C[C@H]([C@....
3 1LPK Ki = 28 nM CBB C25 H31 N5 O2 [H]/N=C(C1....
4 1EZQ Ki = 0.9 nM RPR C27 H30 N4 O3 C[C@H]([C@....
5 2WYG Ki = 2 nM 461 C20 H23 Cl F N3 O3 S2 C[C@H](c1c....
6 2VH0 Ki < 1 nM GSI C22 H25 Cl F N5 O3 S2 CN(C)Cc1nc....
7 1NFU Ki = 18 nM RRP C20 H19 Cl N4 O3 S2 c1cc(cc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RRP; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 RRP 1 1
2 RTR 0.755814 1
3 RDR 0.518519 0.793103
Similar Ligands (3D)
Ligand no: 1; Ligand: RRP; Similar ligands found: 3
No: Ligand Similarity coefficient
1 MKB 0.9044
2 D01 0.8991
3 RRR 0.8797
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NFU; Ligand: RRP; Similar sites found with APoc: 13
This union binding pocket(no: 1) in the query (biounit: 1nfu.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2PKA BEN 46.25
2 2PKA BEN 46.25
3 6B74 BEN 46.9136
4 6A8N CYS PRO ALA TYR SER ARG TYR ILE GLY CYS 47.3684
5 1RTF BEN 47.619
6 1SQA UI1 48.1633
7 1O5E 132 48.8189
8 2ZA5 2FF 49.3878
9 2ZA5 2FF 49.3878
10 2ZA5 2FF 49.3878
11 2ZA5 2FF 49.3878
12 5WB6 9ZM 49.5902
13 5Q0F 9FA 49.5902
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