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
1YND 1.6 Å EC: 5.2.1.8 STRUCTURE OF HUMAN CYCLOPHILIN A IN COMPLEX WITH THE NOVEL IMMUNOSUPPRESSANT SANGLIFEHRIN A AT 1.6A RESOLUTION HOMO SAPIENS BETA SANDWICH CYCLOPHILIN-LIGAND COMPLEX CYCLOSPORIN ISOMERASE ROTAMASE
Ref.: STRUCTURE OF HUMAN CYCLOPHILIN A IN COMPLEX WITH THE NOVEL IMMUNOSUPPRESSANT SANGLIFEHRIN A AT 1.6 A RESOLUTION. J.BIOL.CHEM. V. 280 21965 2005
Members (39)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 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 6X4O Kd = 10 nM UO7 C28 H35 N5 O5 C[C@@H]1c2....
5 5NOS - 92Z C5 H6 N2 O C1C=C(C(=O....
6 4DGB - PRO GLY PRO LEU PRO ALA n/a n/a
7 1W8L Ki = 320 mM 1P3 C8 H15 N O C[C@@H]1CC....
8 5T9U Kd = 25 nM 7HG C34 H50 N4 O8 C[C@H]1[C@....
9 1AWV - HIS VAL GLY PRO ILE ALA n/a n/a
10 5TA2 Kd = 11 nM 78X C36 H48 N4 O7 C[C@@H]1c2....
11 5NOT - 938 C4 H4 Cl N3 c1c(c(ncn1....
12 5T9Z Kd = 64 nM 78R C35 H46 N4 O7 C[C@@H]1[C....
13 5NOX - L97 C5 H5 Cl N2 c1cc(c(nc1....
14 5CYH - GLY PRO n/a n/a
15 2CYH - ALA PRO n/a n/a
16 1AWU - HIS VAL GLY PRO ILE ALA n/a n/a
17 1VBT - ALA ALT PRO PHE NIT n/a n/a
18 5TA4 Kd = 24 nM 838 C30 H44 N4 O6 C[C@@H]1c2....
19 5NOY - 93K C7 H9 N3 O c1cc(c(cc1....
20 1YND ic50 = 3.6 nM SFA C60 H91 N5 O13 CC[C@H]1C[....
21 6X4P Kd = 14 nM UOG C30 H39 N5 O5 C[C@@H]1c2....
22 6X4Q Kd = 9 nM UOJ C31 H39 N5 O5 C[C@@H]1c2....
23 5NOZ - L99 C7 H10 N4 O c1cc(c(cc1....
24 3CYH - SER PRO n/a n/a
25 1NMK ic50 = 5.7 nM SFM C39 H56 N4 O10 C[C@H]1[C@....
26 6X4N Kd = 4 nM UOD C30 H39 N5 O5 C[C@@H]1c2....
27 5NOW - L89 C5 H7 N3 c1cncc(c1N....
28 6X3Y Kd = 10000 nM UMM C28 H42 N4 O7 CC(C)[C@@H....
29 6X4M Kd = 11000 nM UMM C28 H42 N4 O7 CC(C)[C@@H....
30 4CYH - HIS PRO n/a n/a
31 1RMH - SIN ALA ALA PRO PHE NIT n/a n/a
32 1AWR - HIS ALA GLY PRO ILE ALA n/a n/a
33 1AWQ - HIS ALA GLY PRO ILE ALA n/a n/a
34 5LUD - 76X C5 H7 N3 c1cc(c(nc1....
35 1VBS - ALA DAL PRO PHE NIT n/a n/a
36 5NOQ - 93E C5 H5 Cl N2 c1cc(c(nc1....
37 1W8M Ki = 25 mM E1P C9 H15 N O3 CCOC(=O)C(....
38 6X3R Kd = 30000 nM ZXX C22 H32 N4 O6 CC(C)[C@@H....
39 5NOU - L60 C4 H8 N2 O C1CNC(=O)N....
70% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 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 6X4O Kd = 10 nM UO7 C28 H35 N5 O5 C[C@@H]1c2....
5 5NOS - 92Z C5 H6 N2 O C1C=C(C(=O....
6 4DGB - PRO GLY PRO LEU PRO ALA n/a n/a
7 1W8L Ki = 320 mM 1P3 C8 H15 N O C[C@@H]1CC....
8 5T9U Kd = 25 nM 7HG C34 H50 N4 O8 C[C@H]1[C@....
9 1AWV - HIS VAL GLY PRO ILE ALA n/a n/a
10 5TA2 Kd = 11 nM 78X C36 H48 N4 O7 C[C@@H]1c2....
11 5NOT - 938 C4 H4 Cl N3 c1c(c(ncn1....
12 5T9Z Kd = 64 nM 78R C35 H46 N4 O7 C[C@@H]1[C....
13 5NOX - L97 C5 H5 Cl N2 c1cc(c(nc1....
14 5CYH - GLY PRO n/a n/a
15 2CYH - ALA PRO n/a n/a
16 1AWU - HIS VAL GLY PRO ILE ALA n/a n/a
17 1VBT - ALA ALT PRO PHE NIT n/a n/a
18 5TA4 Kd = 24 nM 838 C30 H44 N4 O6 C[C@@H]1c2....
19 5NOY - 93K C7 H9 N3 O c1cc(c(cc1....
20 1YND ic50 = 3.6 nM SFA C60 H91 N5 O13 CC[C@H]1C[....
21 6X4P Kd = 14 nM UOG C30 H39 N5 O5 C[C@@H]1c2....
22 6X4Q Kd = 9 nM UOJ C31 H39 N5 O5 C[C@@H]1c2....
23 5NOZ - L99 C7 H10 N4 O c1cc(c(cc1....
24 3CYH - SER PRO n/a n/a
25 1NMK ic50 = 5.7 nM SFM C39 H56 N4 O10 C[C@H]1[C@....
26 6X4N Kd = 4 nM UOD C30 H39 N5 O5 C[C@@H]1c2....
27 5NOW - L89 C5 H7 N3 c1cncc(c1N....
28 6X3Y Kd = 10000 nM UMM C28 H42 N4 O7 CC(C)[C@@H....
29 6X4M Kd = 11000 nM UMM C28 H42 N4 O7 CC(C)[C@@H....
30 4CYH - HIS PRO n/a n/a
31 1RMH - SIN ALA ALA PRO PHE NIT n/a n/a
32 1AWR - HIS ALA GLY PRO ILE ALA n/a n/a
33 1AWQ - HIS ALA GLY PRO ILE ALA n/a n/a
34 5LUD - 76X C5 H7 N3 c1cc(c(nc1....
35 1VBS - ALA DAL PRO PHE NIT n/a n/a
36 5NOQ - 93E C5 H5 Cl N2 c1cc(c(nc1....
37 1W8M Ki = 25 mM E1P C9 H15 N O3 CCOC(=O)C(....
38 6X3R Kd = 30000 nM ZXX C22 H32 N4 O6 CC(C)[C@@H....
39 5NOU - L60 C4 H8 N2 O C1CNC(=O)N....
40 6R9X Kd = 1.1 mM JW2 C13 H17 N3 O2 c1ccnc(c1)....
41 4ZSD - 7I6 C24 H32 N4 O2 S2 CSCC[C@@H]....
42 4XNC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
43 4ZSC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
44 6RA1 - JWB C11 H13 N O4 C1C[C@H]2C....
45 6R8W Kd = 1.2 uM JVH C23 H27 N3 O5 c1cc2c(cc1....
46 6R8O Kd = 0.67 uM JV2 C26 H32 N4 O4 S CSc1ccccc1....
47 6R8L Kd = 0.006 uM JUZ C26 H32 N4 O4 S CSc1ccccc1....
48 6R9U Kd = 7.5 mM JVQ C13 H16 N2 O3 CCN1Cc2cc3....
49 6R9S Kd = 7.1 mM JVN C11 H12 F N O2 c1cc2c(cc1....
50 5YBA Kd = 16.81 uM GLU TYR GLY PRO LYS TRP ASN LYS n/a n/a
51 1VDN - ACE ALA ALA PRO ALA MCM n/a n/a
52 1E8K - ALA PRO n/a n/a
50% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 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 6X4O Kd = 10 nM UO7 C28 H35 N5 O5 C[C@@H]1c2....
5 5NOS - 92Z C5 H6 N2 O C1C=C(C(=O....
6 4DGB - PRO GLY PRO LEU PRO ALA n/a n/a
7 1W8L Ki = 320 mM 1P3 C8 H15 N O C[C@@H]1CC....
8 5T9U Kd = 25 nM 7HG C34 H50 N4 O8 C[C@H]1[C@....
9 1AWV - HIS VAL GLY PRO ILE ALA n/a n/a
10 5TA2 Kd = 11 nM 78X C36 H48 N4 O7 C[C@@H]1c2....
11 5NOT - 938 C4 H4 Cl N3 c1c(c(ncn1....
12 5T9Z Kd = 64 nM 78R C35 H46 N4 O7 C[C@@H]1[C....
13 5NOX - L97 C5 H5 Cl N2 c1cc(c(nc1....
14 5CYH - GLY PRO n/a n/a
15 2CYH - ALA PRO n/a n/a
16 1AWU - HIS VAL GLY PRO ILE ALA n/a n/a
17 1VBT - ALA ALT PRO PHE NIT n/a n/a
18 5TA4 Kd = 24 nM 838 C30 H44 N4 O6 C[C@@H]1c2....
19 5NOY - 93K C7 H9 N3 O c1cc(c(cc1....
20 1YND ic50 = 3.6 nM SFA C60 H91 N5 O13 CC[C@H]1C[....
21 6X4P Kd = 14 nM UOG C30 H39 N5 O5 C[C@@H]1c2....
22 6X4Q Kd = 9 nM UOJ C31 H39 N5 O5 C[C@@H]1c2....
23 5NOZ - L99 C7 H10 N4 O c1cc(c(cc1....
24 3CYH - SER PRO n/a n/a
25 1NMK ic50 = 5.7 nM SFM C39 H56 N4 O10 C[C@H]1[C@....
26 6X4N Kd = 4 nM UOD C30 H39 N5 O5 C[C@@H]1c2....
27 5NOW - L89 C5 H7 N3 c1cncc(c1N....
28 6X3Y Kd = 10000 nM UMM C28 H42 N4 O7 CC(C)[C@@H....
29 6X4M Kd = 11000 nM UMM C28 H42 N4 O7 CC(C)[C@@H....
30 4CYH - HIS PRO n/a n/a
31 1RMH - SIN ALA ALA PRO PHE NIT n/a n/a
32 1AWR - HIS ALA GLY PRO ILE ALA n/a n/a
33 1AWQ - HIS ALA GLY PRO ILE ALA n/a n/a
34 5LUD - 76X C5 H7 N3 c1cc(c(nc1....
35 1VBS - ALA DAL PRO PHE NIT n/a n/a
36 5NOQ - 93E C5 H5 Cl N2 c1cc(c(nc1....
37 1W8M Ki = 25 mM E1P C9 H15 N O3 CCOC(=O)C(....
38 6X3R Kd = 30000 nM ZXX C22 H32 N4 O6 CC(C)[C@@H....
39 5NOU - L60 C4 H8 N2 O C1CNC(=O)N....
40 6R9X Kd = 1.1 mM JW2 C13 H17 N3 O2 c1ccnc(c1)....
41 4ZSD - 7I6 C24 H32 N4 O2 S2 CSCC[C@@H]....
42 4XNC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
43 4ZSC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
44 6RA1 - JWB C11 H13 N O4 C1C[C@H]2C....
45 6R8W Kd = 1.2 uM JVH C23 H27 N3 O5 c1cc2c(cc1....
46 6R8O Kd = 0.67 uM JV2 C26 H32 N4 O4 S CSc1ccccc1....
47 6R8L Kd = 0.006 uM JUZ C26 H32 N4 O4 S CSc1ccccc1....
48 6R9U Kd = 7.5 mM JVQ C13 H16 N2 O3 CCN1Cc2cc3....
49 6R9S Kd = 7.1 mM JVN C11 H12 F N O2 c1cc2c(cc1....
50 5YBA Kd = 16.81 uM GLU TYR GLY PRO LYS TRP ASN LYS n/a n/a
51 1VDN - ACE ALA ALA PRO ALA MCM n/a n/a
52 1E8K - ALA PRO n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALA DAL PRO PHE NIT; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA DAL PRO PHE NIT 1 1
2 ALA ALT PRO PHE NIT 0.773196 0.941176
3 SIN ALA ALA PRO PHE NIT 0.769231 0.955224
4 SIN ALA LEU PRO PHE NIT 0.654867 0.913043
5 ACE PRO ALA PRO PHE 0.514563 0.720588
6 PRO ALA PRO PHE ALA ALA ALA 0.495726 0.757576
7 ALA THR PRO PHE GLN GLU 0.479675 0.676056
8 SIN ALA PRO ALA NIT 0.464286 0.925373
9 ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 0.462264 0.727273
10 TYR PRO PHE PHE NH2 0.459459 0.710145
11 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.457143 0.691176
12 PRO ALA PRO PHE ALA SER ALA 0.456 0.694444
13 ALA CYS SEP PRO GLN PHE GLY 0.451128 0.649351
14 PRO ALA PRO PHE PRO ALA NH2 0.445455 0.742424
15 THR THR ALA PRO PHE LEU SER GLY LYS 0.443662 0.649351
16 THR PRO PRO SER PRO PHE 0.443478 0.671233
17 ALA PHE ARG ILE PRO LEU THR ARG 0.439716 0.617284
18 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.438849 0.716216
19 TRP ASP ILE PRO PHE 0.438596 0.685714
20 ACE GLY LYS SER PHE SER LYS PRO ARG 0.43609 0.666667
21 DPN PRO ARG 0.433628 0.638889
22 ACE GLY PHE GLY VAL VAL PRO SER PHE TYR 0.430769 0.671233
23 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.430556 0.654321
24 ASP LEU PRO PHE 0.42735 0.685714
25 GLN ALA SER TPO PRO ARG NIT 0.425676 0.73494
26 HIS PRO PHE 0.424779 0.671429
27 LEU PRO SER PHE GLU THR ALA LEU 0.423358 0.644737
28 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.422535 0.684211
29 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.422078 0.62069
30 GLY SER ASP PRO PHE LYS 0.416 0.635135
31 DPN PRO DAR DTH NH2 0.414634 0.631579
32 DPN PRO DAR ILE NH2 0.414634 0.680556
33 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.412587 0.654321
34 ACE PHE HIS PRO ALA NH2 0.409836 0.75
35 ALA LEU MET PRO GLY GLN PHE PHE VAL 0.408451 0.675676
36 01B PRO PRO ALA NH2 0.405405 0.690141
37 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.404412 0.684211
38 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.402985 0.764706
39 DPN PRO DAR CYS NH2 0.401639 0.652778
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA DAL PRO PHE NIT; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YND; Ligand: SFA; 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: 1ynd.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1YND; Ligand: SFA; 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: 1ynd.bio2) has 51 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback