Receptor
PDB id Resolution Class Description Source Keywords
2CYH 1.64 Å EC: 5.2.1.8 CYCLOPHILIN A COMPLEXED WITH DIPEPTIDE ALA-PRO HOMO SAPIENS CYCLOPHILIN BINDING PROTEIN FOR CYCLOSPORIN A COMPLEX (ISODIPEPTIDE) COMPLEX ISOMERASE
Ref.: MECHANISTIC IMPLICATION OF CRYSTAL STRUCTURES OF TH CYCLOPHILIN-DIPEPTIDE COMPLEXES. BIOCHEMISTRY V. 35 7362 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA PRO A:201;
 Valid;
 none;
 submit data
185.203 n/a O=C(C...
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 PRO; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA PRO 1 1
2 LEU PRO 0.630435 0.87234
3 SER PRO 0.6 0.769231
4 LYS PRO 0.509434 0.816327
5 GLY PRO 0.488889 0.869565
6 HIS PRO 0.442623 0.754717
7 MCO 0.403846 0.74
8 X8Z 0.403846 0.74
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA PRO; Similar ligands found: 147
No: Ligand Similarity coefficient
1 SLC 0.9497
2 ICT 0.9315
3 NCD 0.9175
4 N7P 0.9129
5 TRA 0.9129
6 ORO 0.9099
7 OXC 0.9095
8 BMA 0.9038
9 2TQ 0.9018
10 OIA 0.9017
11 ASC 0.9009
12 FLC 0.9005
13 V6F 0.8978
14 MWP 0.8978
15 GLG 0.8971
16 3R9 0.8971
17 DOR 0.8964
18 SXS 0.8957
19 A13 0.8952
20 SF6 0.8933
21 BDP 0.8932
22 2PG 0.8927
23 4NG 0.8918
24 JTH 0.8913
25 ATH 0.8911
26 SWA 0.8908
27 REL 0.8903
28 4ME 0.8902
29 EV0 0.8899
30 IJZ 0.8894
31 SKM 0.8890
32 2MN 0.8887
33 KTA 0.8883
34 CIT 0.8882
35 AKH 0.8881
36 MAN 0.8876
37 FBU 0.8875
38 MMA 0.8875
39 3C7 0.8873
40 PRZ 0.8873
41 A3M 0.8871
42 XXG 0.8871
43 Q6T 0.8868
44 D1X 0.8867
45 MIC 0.8866
46 GCU 0.8865
47 TVP 0.8865
48 GYP 0.8865
49 51R 0.8854
50 FOT 0.8834
51 GV9 0.8833
52 QIC 0.8831
53 GTK 0.8828
54 GLC 0.8828
55 BGC 0.8824
56 DHK 0.8823
57 GLY ASP 0.8822
58 2M5 0.8819
59 42C 0.8818
60 RAT 0.8816
61 OTD 0.8815
62 ZWZ 0.8804
63 GLU 0.8803
64 3IT 0.8802
65 GAL 0.8790
66 EVA 0.8789
67 289 0.8786
68 1AL 0.8784
69 9MG 0.8782
70 SF9 0.8780
71 6XI 0.8778
72 KBG 0.8777
73 XX3 0.8774
74 RM1 0.8771
75 SER THR 0.8767
76 256 0.8766
77 V55 0.8760
78 GLA 0.8755
79 B2J 0.8754
80 E35 0.8750
81 ALA ALA 0.8748
82 K2P 0.8745
83 MA3 0.8743
84 0LH 0.8741
85 95Z 0.8736
86 HIS 0.8733
87 AIN 0.8730
88 F6P 0.8728
89 Z5P 0.8724
90 G4D 0.8720
91 B62 0.8715
92 XSP 0.8715
93 HJP 0.8710
94 4VY 0.8705
95 P22 0.8705
96 293 0.8702
97 791 0.8701
98 LGC 0.8701
99 SVD 0.8701
100 GCB 0.8699
101 0W8 0.8698
102 XCZ 0.8694
103 6CS 0.8694
104 EUG 0.8693
105 5RG 0.8687
106 AMG 0.8685
107 HDL 0.8681
108 6DP 0.8670
109 EDR 0.8669
110 ZZ2 0.8662
111 3CU 0.8659
112 GTC 0.8653
113 FUD 0.8653
114 ENL 0.8648
115 9BZ 0.8642
116 44V 0.8640
117 NTM 0.8636
118 60Q 0.8635
119 F0J 0.8635
120 3Z8 0.8634
121 DBJ 0.8634
122 EYK 0.8621
123 329 0.8618
124 NGO 0.8616
125 HL5 0.8615
126 TTL 0.8613
127 FSW 0.8611
128 GCV 0.8609
129 TLA 0.8609
130 CCB 0.8607
131 MZB 0.8607
132 OSE 0.8602
133 94B 0.8601
134 ALL 0.8597
135 URQ 0.8595
136 PA1 0.8594
137 GLT 0.8591
138 GLF 0.8589
139 KT7 0.8583
140 GJS 0.8580
141 H6B 0.8574
142 XUL 0.8565
143 4A5 0.8561
144 XLS 0.8544
145 MBG 0.8540
146 4TE 0.8537
147 DGL 0.8529
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
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