Receptor
PDB id Resolution Class Description Source Keywords
1w8m 1.65 Å EC: 5.2.1.8 ENZYMATIC AND STRUCTURAL CHARACTERISATION OF NON PEPTIDE LIGAND CYCLOPHILIN COMPLEXES HOMO SAPIENS 3D-STRUCTURE COMPLEX (ISOMERASE/IMMUNOSUPPRESSANT) NON PEPTIDE LIGAND ISOMERASE MULTIGENE FAMILY ROTAMASE
Ref.: ENZYMATIC AND STRUCTURAL CHARACTERIZATION OF NON-PEPTIDE LIGAND-CYCLOPHILIN COMPLEXES ACTA CRYSTALLOGR.,SECT.D V. 60 479 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
E1P A:1166;
Valid;
none;
Ki = 25 mM
185.22 C9 H15 N O3 CCOC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NMK 2.1 Å EC: 5.2.1.8 THE SANGLIFEHRIN-CYCLOPHILIN INTERACTION: DEGRADATION WORK, MACROCYCLIC ANALOGUES, X-RAY CRYSTAL STRUCTURE AND BINDING HOMO SAPIENS BETA SANDWICH CYCLOPHILIN-LIGAND COMPLEX CYCLOSPORIN ISOMROTAMASE
Ref.: SANGLIFEHRIN-CYCLOPHILIN INTERACTION: DEGRADATION W SYNTHETIC MACROCYCLIC ANALOGUES, X-RAY CRYSTAL STRU BINDING DATA J.AM.CHEM.SOC. V. 125 3849 2003
Members (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 5NOR - 93Q C6 H8 N2 Cc1cccnc1N
2 5T9W Kd = 2600 nM 78E C30 H42 N4 O6 CC(C)[C@H]....
3 5NOV - 93B C4 H8 N2 S C1CNC(=S)N....
4 5NOS - 92Z C5 H6 N2 O C1C=C(C(=O....
5 4DGB - PRO GLY PRO LEU PRO ALA n/a n/a
6 1W8L Ki = 320 mM 1P3 C8 H15 N O C[C@@H]1CC....
7 5T9U Kd = 25 nM 7HG C34 H50 N4 O8 C[C@H]1[C@....
8 1AWV - HIS VAL GLY PRO ILE ALA n/a n/a
9 5TA2 Kd = 11 nM 78X C36 H48 N4 O7 C[C@@H]1c2....
10 5NOT - 938 C4 H4 Cl N3 c1c(c(ncn1....
11 5T9Z Kd = 64 nM 78R C35 H46 N4 O7 C[C@@H]1[C....
12 5NOX - L97 C5 H5 Cl N2 c1cc(c(nc1....
13 5CYH - GLY PRO n/a n/a
14 2CYH - ALA PRO n/a n/a
15 1AWU - HIS VAL GLY PRO ILE ALA n/a n/a
16 1VBT - ALA ALT PRO PHE NIT n/a n/a
17 5TA4 Kd = 24 nM 838 C30 H44 N4 O6 C[C@@H]1c2....
18 5NOY - 93K C7 H9 N3 O c1cc(c(cc1....
19 1YND ic50 = 6.9 nM SFA C60 H91 N5 O13 CC[C@H]1C[....
20 5NOZ - L99 C7 H10 N4 O c1cc(c(cc1....
21 3CYH - SER PRO n/a n/a
22 1NMK ic50 = 5.7 nM SFM C39 H56 N4 O10 C[C@H]1[C@....
23 5NOW - L89 C5 H7 N3 c1cncc(c1N....
24 4CYH - HIS PRO n/a n/a
25 1RMH - SIN ALA ALA PRO PHE NIT n/a n/a
26 1AWR - HIS ALA GLY PRO ILE ALA n/a n/a
27 1AWQ - HIS ALA GLY PRO ILE ALA n/a n/a
28 5LUD - 76X C5 H7 N3 c1cc(c(nc1....
29 1VBS - ALA DAL PRO PHE NIT n/a n/a
30 5NOQ - 93E C5 H5 Cl N2 c1cc(c(nc1....
31 1W8M Ki = 25 mM E1P C9 H15 N O3 CCOC(=O)C(....
32 5NOU - L60 C4 H8 N2 O C1CNC(=O)N....
70% Homology Family (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 5NOR - 93Q C6 H8 N2 Cc1cccnc1N
2 5T9W Kd = 2600 nM 78E C30 H42 N4 O6 CC(C)[C@H]....
3 5NOV - 93B C4 H8 N2 S C1CNC(=S)N....
4 5NOS - 92Z C5 H6 N2 O C1C=C(C(=O....
5 4DGB - PRO GLY PRO LEU PRO ALA n/a n/a
6 1W8L Ki = 320 mM 1P3 C8 H15 N O C[C@@H]1CC....
7 5T9U Kd = 25 nM 7HG C34 H50 N4 O8 C[C@H]1[C@....
8 1AWV - HIS VAL GLY PRO ILE ALA n/a n/a
9 5TA2 Kd = 11 nM 78X C36 H48 N4 O7 C[C@@H]1c2....
10 5NOT - 938 C4 H4 Cl N3 c1c(c(ncn1....
11 5T9Z Kd = 64 nM 78R C35 H46 N4 O7 C[C@@H]1[C....
12 5NOX - L97 C5 H5 Cl N2 c1cc(c(nc1....
13 5CYH - GLY PRO n/a n/a
14 2CYH - ALA PRO n/a n/a
15 1AWU - HIS VAL GLY PRO ILE ALA n/a n/a
16 1VBT - ALA ALT PRO PHE NIT n/a n/a
17 5TA4 Kd = 24 nM 838 C30 H44 N4 O6 C[C@@H]1c2....
18 5NOY - 93K C7 H9 N3 O c1cc(c(cc1....
19 1YND ic50 = 6.9 nM SFA C60 H91 N5 O13 CC[C@H]1C[....
20 5NOZ - L99 C7 H10 N4 O c1cc(c(cc1....
21 3CYH - SER PRO n/a n/a
22 1NMK ic50 = 5.7 nM SFM C39 H56 N4 O10 C[C@H]1[C@....
23 5NOW - L89 C5 H7 N3 c1cncc(c1N....
24 4CYH - HIS PRO n/a n/a
25 1RMH - SIN ALA ALA PRO PHE NIT n/a n/a
26 1AWR - HIS ALA GLY PRO ILE ALA n/a n/a
27 1AWQ - HIS ALA GLY PRO ILE ALA n/a n/a
28 5LUD - 76X C5 H7 N3 c1cc(c(nc1....
29 1VBS - ALA DAL PRO PHE NIT n/a n/a
30 5NOQ - 93E C5 H5 Cl N2 c1cc(c(nc1....
31 1W8M Ki = 25 mM E1P C9 H15 N O3 CCOC(=O)C(....
32 5NOU - L60 C4 H8 N2 O C1CNC(=O)N....
33 4ZSD - 7I6 C24 H32 N4 O2 S2 CSCC[C@@H]....
34 4XNC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
35 4ZSC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
36 1VDN - ACE ALA ALA PRO ALA MCM n/a n/a
37 1E8K - ALA PRO n/a n/a
50% Homology Family (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 5NOR - 93Q C6 H8 N2 Cc1cccnc1N
2 5T9W Kd = 2600 nM 78E C30 H42 N4 O6 CC(C)[C@H]....
3 5NOV - 93B C4 H8 N2 S C1CNC(=S)N....
4 5NOS - 92Z C5 H6 N2 O C1C=C(C(=O....
5 4DGB - PRO GLY PRO LEU PRO ALA n/a n/a
6 1W8L Ki = 320 mM 1P3 C8 H15 N O C[C@@H]1CC....
7 5T9U Kd = 25 nM 7HG C34 H50 N4 O8 C[C@H]1[C@....
8 1AWV - HIS VAL GLY PRO ILE ALA n/a n/a
9 5TA2 Kd = 11 nM 78X C36 H48 N4 O7 C[C@@H]1c2....
10 5NOT - 938 C4 H4 Cl N3 c1c(c(ncn1....
11 5T9Z Kd = 64 nM 78R C35 H46 N4 O7 C[C@@H]1[C....
12 5NOX - L97 C5 H5 Cl N2 c1cc(c(nc1....
13 5CYH - GLY PRO n/a n/a
14 2CYH - ALA PRO n/a n/a
15 1AWU - HIS VAL GLY PRO ILE ALA n/a n/a
16 1VBT - ALA ALT PRO PHE NIT n/a n/a
17 5TA4 Kd = 24 nM 838 C30 H44 N4 O6 C[C@@H]1c2....
18 5NOY - 93K C7 H9 N3 O c1cc(c(cc1....
19 1YND ic50 = 6.9 nM SFA C60 H91 N5 O13 CC[C@H]1C[....
20 5NOZ - L99 C7 H10 N4 O c1cc(c(cc1....
21 3CYH - SER PRO n/a n/a
22 1NMK ic50 = 5.7 nM SFM C39 H56 N4 O10 C[C@H]1[C@....
23 5NOW - L89 C5 H7 N3 c1cncc(c1N....
24 4CYH - HIS PRO n/a n/a
25 1RMH - SIN ALA ALA PRO PHE NIT n/a n/a
26 1AWR - HIS ALA GLY PRO ILE ALA n/a n/a
27 1AWQ - HIS ALA GLY PRO ILE ALA n/a n/a
28 5LUD - 76X C5 H7 N3 c1cc(c(nc1....
29 1VBS - ALA DAL PRO PHE NIT n/a n/a
30 5NOQ - 93E C5 H5 Cl N2 c1cc(c(nc1....
31 1W8M Ki = 25 mM E1P C9 H15 N O3 CCOC(=O)C(....
32 5NOU - L60 C4 H8 N2 O C1CNC(=O)N....
33 4ZSD - 7I6 C24 H32 N4 O2 S2 CSCC[C@@H]....
34 4XNC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
35 4ZSC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
36 1VDN - ACE ALA ALA PRO ALA MCM n/a n/a
37 1E8K - ALA PRO n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: E1P; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 E1P 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NMK; Ligand: SFM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1nmk.bio1) has 51 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1NMK; Ligand: SFM; Similar sites found: 1
This union binding pocket(no: 2) in the query (biounit: 1nmk.bio2) has 51 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5L2J 70E 0.03791 0.40022 9.09091
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