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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
529.594 n/a O=C(N...
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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 22 families.
1 1VDN - ACE ALA ALA PRO ALA MCM n/a n/a
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: 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 with APoc: 25
This union binding pocket(no: 1) in the query (biounit: 1vdn.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2YJ0 420 None
2 4L3L 5FI 1.85185
3 3ZXR P3S 3.08642
4 3ZXR IQ1 3.08642
5 3VBK COA 3.7037
6 3VBK 0FX 3.7037
7 1KRR ACO 3.7037
8 4CNK FAD 3.7037
9 1URX AAL GAL AAL GLA 4.32099
10 2J73 GLC GLC GLC GLC 4.85437
11 4QTB 38Z 4.93827
12 5Y72 DST 4.93827
13 1GPE FAD 5.55556
14 1T0I FMN 5.55556
15 2G50 PYR 5.55556
16 2BPM 529 7.40741
17 5WS9 ATP 7.40741
18 3TKI S25 8.02469
19 2BOS GLA GAL GLC 10.2941
20 2BOS GLA GAL 10.2941
21 4FHD 0TT 10.4938
22 4FHD EEM 10.4938
23 2B9I ADP 11.7284
24 2B9H ADP 11.7284
25 4HPP GLU 12.3457
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