Receptor
PDB id Resolution Class Description Source Keywords
1RMH 2.4 Å EC: 5.2.1.8 RECOMBINANT CYCLOPHILIN A FROM HUMAN T CELL HOMO SAPIENS COMPLEX (ISOMERASE-SUBSTRATE) ISOMERASE- ISOMERASE SUBSTRAT
Ref.: CRYSTAL STRUCTURE IMPLIES THAT CYCLOPHILIN PREDOMIN CATALYZES THE TRANS TO CIS ISOMERIZATION. BIOCHEMISTRY V. 35 7356 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SIN ALA ALA PRO PHE NIT C:1;
D:1;
Valid;
Valid;
none;
none;
submit data
624.651 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: SIN ALA ALA PRO PHE NIT; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN ALA ALA PRO PHE NIT 1 1
2 ALA DAL PRO PHE NIT 0.769231 0.955224
3 SIN ALA LEU PRO PHE NIT 0.661157 0.956522
4 SIN ALA PRO ALA NIT 0.603604 0.970149
5 ALA ALT PRO PHE NIT 0.516393 0.914286
6 ACE PRO ALA PRO PHE 0.465517 0.73913
7 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.45614 0.710145
8 PRO ALA PRO PHE ALA ALA ALA 0.442748 0.724638
9 BOC ALA ALA PRO GLU 0.42623 0.675676
10 ALA THR PRO PHE GLN GLU 0.425 0.690141
11 PRO ALA PRO PHE ALA SER ALA 0.42029 0.689189
12 GLY SER ASP PRO PHE LYS 0.414815 0.675676
13 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.409449 0.728571
14 TRP ASP ILE PRO PHE 0.409449 0.728571
15 TYR PRO PHE PHE NH2 0.408 0.704225
16 LEU PRO SER PHE GLU THR ALA LEU 0.402685 0.684211
17 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.401274 0.691358
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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