Receptor
PDB id Resolution Class Description Source Keywords
1VBS 2 Å EC: 5.2.1.8 STRUCTURE OF CYCLOPHILIN COMPLEXED WITH (D)ALA CONTAINING TE HOMO SAPIENS CYCLOPHILIN A PEPTIDYL-PROLYL ISOMERASE COMPETITIVE INHIBICOMPLEX (ISOMERASE-PEPTIDE) ISOMERASE- ISOMERASE SUBSTRATE
Ref.: MAPPING THE STEREOSPECIFICITY OF PEPTIDYL PROLYL CI ISOMERASES. FEBS LETT. V. 432 202 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA DAL PRO PHE NIT B:2;
Valid;
none;
submit data
525.586 n/a O=[N+...
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 22 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 (38)
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 5YBA Kd = 16.81 uM GLU TYR GLY PRO LYS TRP ASN LYS n/a n/a
34 4ZSD - 7I6 C24 H32 N4 O2 S2 CSCC[C@@H]....
35 4XNC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
36 4ZSC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
37 1VDN - ACE ALA ALA PRO ALA MCM n/a n/a
38 1E8K - ALA PRO n/a n/a
50% Homology Family (38)
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 5YBA Kd = 16.81 uM GLU TYR GLY PRO LYS TRP ASN LYS n/a n/a
34 4ZSD - 7I6 C24 H32 N4 O2 S2 CSCC[C@@H]....
35 4XNC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
36 4ZSC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
37 1VDN - ACE ALA ALA PRO ALA MCM n/a n/a
38 1E8K - ALA PRO n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA DAL PRO PHE NIT; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA DAL PRO PHE NIT 1 1
2 SIN ALA ALA PRO PHE NIT 0.769231 0.955224
3 SIN ALA LEU PRO PHE NIT 0.654867 0.913043
4 ALA ALT PRO PHE NIT 0.644231 0.955224
5 ALA THR PRO PHE GLN GLU 0.539216 0.695652
6 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.52 0.691176
7 ACE PRO ALA PRO PHE 0.514563 0.720588
8 PRO ALA PRO PHE ALA ALA ALA 0.495726 0.757576
9 SIN ALA PRO ALA NIT 0.464286 0.925373
10 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.460177 0.685714
11 TRP ASP ILE PRO PHE 0.460177 0.685714
12 TYR PRO PHE PHE NH2 0.459459 0.710145
13 PRO ALA PRO PHE ALA SER ALA 0.456 0.694444
14 ALA CYS SEP PRO GLN PHE GLY 0.451128 0.649351
15 THR PRO PRO SER PRO PHE 0.443478 0.671233
16 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.442857 0.654321
17 ALA PHE ARG ILE PRO LEU THR ARG 0.439716 0.617284
18 GLY SER ASP PRO PHE LYS 0.439024 0.635135
19 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.438849 0.716216
20 DPN PRO ARG 0.433628 0.638889
21 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.430556 0.654321
22 GLN ALA SER TPO PRO ARG NIT 0.425676 0.73494
23 HIS PRO PHE 0.424779 0.671429
24 LEU PRO SER PHE GLU THR ALA LEU 0.423358 0.644737
25 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.422535 0.684211
26 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.422078 0.62069
27 DPN PRO DAR DTH NH2 0.414634 0.631579
28 DPN PRO DAR ILE NH2 0.414634 0.680556
29 ACE PHE HIS PRO ALA NH2 0.409836 0.75
30 01B PRO PRO ALA NH2 0.405405 0.690141
31 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.404412 0.684211
32 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.402985 0.764706
33 DPN PRO DAR CYS NH2 0.401639 0.652778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NMK; Ligand: SFM; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1NMK; Ligand: SFM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1nmk.bio2) has 51 residues
No: Leader PDB Ligand Sequence Similarity
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