Receptor
PDB id Resolution Class Description Source Keywords
1VDN 1.6 Å EC: 5.2.1.8 CRYSTAL STRUCTURE OF YEAST CYCLOPHILIN A COMPLEXED WITH ACE- PRO-ALA-7-AMINO-4-METHYLCOUMARIN SACCHAROMYCES CEREVISIAE BETA BARREL ISOMERASE-ISOMERASE INHIBITOR COMPLEX ROTAMASE
Ref.: CRYSTAL STRUCTURE OF YEAST CYCLOPHILIN A COMPLEXED ACE-ALA-ALA-PRO-ALA-7-AMINO-4-METHYLCOUMARIN TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE ALA ALA PRO ALA MCM B:1;
Valid;
none;
submit data
514.559 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1VDN 1.6 Å EC: 5.2.1.8 CRYSTAL STRUCTURE OF YEAST CYCLOPHILIN A COMPLEXED WITH ACE- PRO-ALA-7-AMINO-4-METHYLCOUMARIN SACCHAROMYCES CEREVISIAE BETA BARREL ISOMERASE-ISOMERASE INHIBITOR COMPLEX ROTAMASE
Ref.: CRYSTAL STRUCTURE OF YEAST CYCLOPHILIN A COMPLEXED ACE-ALA-ALA-PRO-ALA-7-AMINO-4-METHYLCOUMARIN TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1VDN - ACE ALA ALA PRO ALA MCM n/a n/a
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: ACE ALA ALA PRO ALA MCM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ALA ALA PRO ALA MCM 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1VDN; Ligand: ACE ALA ALA PRO ALA MCM; Similar sites found: 17
This union binding pocket(no: 1) in the query (biounit: 1vdn.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4L3L 5FI 0.03433 0.40854 1.85185
2 3VBK 0FX 0.003995 0.47478 3.7037
3 3VBK COA 0.006567 0.4598 3.7037
4 1KRR ACO 0.01939 0.41982 3.7037
5 4CNK FAD 0.03757 0.41731 3.7037
6 1URX AAL GAL AAL GLA 0.01859 0.40345 4.32099
7 4QTB 38Z 0.03326 0.40693 4.93827
8 1T0I FMN 0.01615 0.4122 5.55556
9 2G50 PYR 0.03164 0.41152 5.55556
10 3TKI S25 0.01771 0.44239 8.02469
11 5BYZ 4WE 0.04447 0.40249 9.25926
12 4FHD 0TT 0.02594 0.41576 10.4938
13 4FHD EEM 0.02594 0.41576 10.4938
14 2B9I ADP 0.01676 0.41036 11.7284
15 2B9H ADP 0.01984 0.40827 11.7284
16 1NCQ W11 0.01672 0.41085 11.7647
17 4HPP GLU 0.007507 0.40125 12.3457
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