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(...
View in 3D viewer
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 (14)
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 2J2U Ki = 90 nM GSQ C19 H23 Cl N4 O5 S C[C@@H](C(....
8 2Y7X Ki = 1 nM MZA C23 H21 Cl F N3 O3 S c1cc(cc2c1....
9 4Y79 Ki = 11 nM 4O6 C19 H24 Cl N3 O5 S C[C@@H](C(....
10 1LPG Ki = 82 nM IMA C34 H36 N5 O2 C[N+](C)(C....
11 2J94 Ki = 534 nM G15 C17 H21 Cl N6 O5 S2 C[C@@H](C(....
12 2CJI Ki = 6 nM GSK C21 H24 Cl N3 O5 S C[C@@H](C(....
13 1LPZ Ki = 25 nM CMB C25 H22 Cl2 N4 O Cc1cccc2c1....
14 1NFU Ki = 18 nM RRP C20 H19 Cl N4 O3 S2 c1cc(cc(c1....
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NFU; Ligand: RRP; Similar sites found: 28
This union binding pocket(no: 1) in the query (biounit: 1nfu.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2DC1 NAD 0.01228 0.41603 2.11864
2 3P7G MAN 0.01259 0.41798 3.42466
3 4AUT FAD 0.0319 0.40632 4.33071
4 2GL0 ADN 0.01211 0.40847 5.98802
5 5FUI APY 0.006265 0.43478 6.06061
6 4MCC 21X 0.01398 0.41053 6.50407
7 1UI0 URA 0.007733 0.42414 6.82927
8 2YY8 MTA 0.003342 0.42134 8.20513
9 1L5Y BEF 0.01752 0.40539 8.3871
10 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.005849 0.43042 9.54357
11 2CJU PHX 0.005252 0.42637 9.73451
12 2OUA AES 0.0002366 0.49289 12.234
13 4SGA ACE PRO ALA PRO PHE 0.0006872 0.45545 13.2597
14 1HPG BOC ALA ALA PRO GLU 0.0006516 0.45388 13.369
15 5A8Y VBM 0.000005869 0.49532 44.0367
16 1GJC 130 0.00000000001369 0.57148 45.8498
17 2PKA BEN 0.000000004302 0.73806 46.25
18 1RTF BEN 0.00000000000267 0.73894 47.619
19 2AIQ BEN 0.00000001664 0.61752 48.0519
20 1SQA UI1 0.0000000006109 0.78584 48.1633
21 4NFE BEN 0.000000006044 0.61452 48.5232
22 1O5E 132 0.00000000006619 0.779 48.8189
23 1ELE 0QN 0.00004962 0.42415 49.1667
24 2ZA5 2FF 0.0000000001094 0.59261 49.3878
25 3N7O N7O 0.00000008706 0.49911 49.5575
26 5Q0F 9FA 0.0000000003691 0.57769 49.5902
27 5WB6 9ZM 0.00000000006671 0.57711 49.5902
28 1IAU ACE ILE GLU PRO ASJ 0.000005174 0.52112 49.7797
Feedback