Receptor
PDB id Resolution Class Description Source Keywords
1D7I 1.9 Å EC: 5.2.1.8 FKBP COMPLEXED WITH METHYL METHYLSULFINYLMETHYL SULFIDE (DSS HOMO SAPIENS ISOMERASE IMMUNOPHILIN FKBP METHYL METHYLSULFINYLMETHYL SDSS
Ref.: X-RAY STRUCTURES OF SMALL LIGAND-FKBP COMPLEXES PRO ESTIMATE FOR HYDROPHOBIC INTERACTION ENERGIES. J.MOL.BIOL. V. 295 953 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DSS A:301;
B:302;
Valid;
Valid;
none;
none;
Kd = 250 uM
124.225 C3 H8 O S2 CSC[S...
NH4 A:401;
B:402;
Invalid;
Invalid;
none;
none;
submit data
18.038 H4 N [NH4+...
SO4 A:403;
B:404;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FKB 1.7 Å EC: 5.2.1.8 ATOMIC STRUCTURE OF THE RAPAMYCIN HUMAN IMMUNOPHILIN FKBP- 12 COMPLEX HOMO SAPIENS ISOMERASE
Ref.: ATOMIC STRUCTURE OF THE RAPAMYCIN HUMAN IMMUNOPHILIN FKBP-12 COMPLEX J.AM.CHEM.SOC. V. 113 7433 1991
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 2DG9 - RAP C51 H79 N O13 C[C@@H]1CC....
2 1D7J Kd = 500 uM BUQ C4 H8 O2 CC(=O)CCO
3 1BKF Ki = 2.1 nM FK5 C44 H69 N O12 C[C@@H]1C[....
4 2FKE - FK5 C44 H69 N O12 C[C@@H]1C[....
5 1QPF ic50 = 27 nM 858 C53 H78 N2 O12 CC[C@@H]1C....
6 1FKJ - FK5 C44 H69 N O12 C[C@@H]1C[....
7 1J4H - SUB C23 H28 N2 O5 S2 CCOC(=O)C(....
8 1FKF Kd = 0.4 nM FK5 C44 H69 N O12 C[C@@H]1C[....
9 2DG3 - RAP C51 H79 N O13 C[C@@H]1CC....
10 1FKI Ki = 100 nM SB1 C24 H39 N O6 CC1(COC(=O....
11 1FKL - RAP C51 H79 N O13 C[C@@H]1CC....
12 1FKH Ki = 7 nM SBX C28 H41 N O4 CCC(C)(C)C....
13 1A7X Kd = 0.2 nM FKA C51 H76 N2 O14 C[C@@H]1C[....
14 1D7I Kd = 250 uM DSS C3 H8 O S2 CSC[S@@](=....
15 1FKB Kd = 0.2 nM RAP C51 H79 N O13 C[C@@H]1CC....
16 1FKG Ki = 10 nM SB3 C28 H35 N O4 CCC(C)(C)C....
17 1J4I - TST C18 H26 N2 O5 S2 Cc1ccc(cc1....
18 1BL4 ic50 = 1.8 nM AP1 C38 H47 N O11 CC[C@@H](c....
19 1FKD - 818 C43 H69 N O13 CC[C@@H]1C....
20 2DG4 - RAP C51 H79 N O13 C[C@@H]1CC....
21 1J4R Ki = 0.019 uM 001 C35 H42 F2 N2 O6 COc1cc(cc(....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 2DG9 - RAP C51 H79 N O13 C[C@@H]1CC....
2 1D7J Kd = 500 uM BUQ C4 H8 O2 CC(=O)CCO
3 1BKF Ki = 2.1 nM FK5 C44 H69 N O12 C[C@@H]1C[....
4 2FKE - FK5 C44 H69 N O12 C[C@@H]1C[....
5 1QPF ic50 = 27 nM 858 C53 H78 N2 O12 CC[C@@H]1C....
6 1FKJ - FK5 C44 H69 N O12 C[C@@H]1C[....
7 1J4H - SUB C23 H28 N2 O5 S2 CCOC(=O)C(....
8 1FKF Kd = 0.4 nM FK5 C44 H69 N O12 C[C@@H]1C[....
9 2DG3 - RAP C51 H79 N O13 C[C@@H]1CC....
10 1FKI Ki = 100 nM SB1 C24 H39 N O6 CC1(COC(=O....
11 1FKL - RAP C51 H79 N O13 C[C@@H]1CC....
12 1FKH Ki = 7 nM SBX C28 H41 N O4 CCC(C)(C)C....
13 1A7X Kd = 0.2 nM FKA C51 H76 N2 O14 C[C@@H]1C[....
14 1D7I Kd = 250 uM DSS C3 H8 O S2 CSC[S@@](=....
15 1FKB Kd = 0.2 nM RAP C51 H79 N O13 C[C@@H]1CC....
16 1FKG Ki = 10 nM SB3 C28 H35 N O4 CCC(C)(C)C....
17 1J4I - TST C18 H26 N2 O5 S2 Cc1ccc(cc1....
18 1BL4 ic50 = 1.8 nM AP1 C38 H47 N O11 CC[C@@H](c....
19 1FKD - 818 C43 H69 N O13 CC[C@@H]1C....
20 2DG4 - RAP C51 H79 N O13 C[C@@H]1CC....
21 1J4R Ki = 0.019 uM 001 C35 H42 F2 N2 O6 COc1cc(cc(....
22 1C9H - RAP C51 H79 N O13 C[C@@H]1CC....
23 5HKG - RAP C51 H79 N O13 C[C@@H]1CC....
24 5HWC - FK5 C44 H69 N O12 C[C@@H]1C[....
25 5HUA - FK5 C44 H69 N O12 C[C@@H]1C[....
26 1YAT - FK5 C44 H69 N O12 C[C@@H]1C[....
50% Homology Family (63)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1PBK Ki = 0.9 nM RAP C51 H79 N O13 C[C@@H]1CC....
2 5D75 Ki = 200 nM FK5 C44 H69 N O12 C[C@@H]1C[....
3 4JFJ Ki = 2.1 uM 1KU C25 H29 N3 O6 S2 COc1ccc(cc....
4 4DRO ic50 = 3.9 uM 0MD C35 H45 N O10 CC[C@H]1CC....
5 6TXX - 37K C46 H60 N2 O10 COc1ccc(cc....
6 6TX7 Kd = 2.7 nM V1L C5 H9 N O C1CCNC(=O)....
7 6SAF Ki = 0.23 uM L2Q C40 H54 N2 O8 COc1ccc(cc....
8 4DRP ic50 = 3.9 uM 0MD C35 H45 N O10 CC[C@H]1CC....
9 6TX4 Kd = 1.3 nM HRZ C5 H5 N O C1=CC(=O)N....
10 4TX0 Ki = 132 nM 384 C20 H28 Cl2 N2 O6 S COCCN1C[C@....
11 6TX5 Kd = 2.9 nM 4MZ C4 H6 N2 Cc1c[nH]cn....
12 4DRQ ic50 = 22.6 uM 0OS C31 H33 Cl2 N O9 S COc1ccc(cc....
13 4W9O - 3JQ C26 H32 Cl2 N2 O8 S COc1ccc(cc....
14 4TW6 Ki = 61000 nM 37L C39 H47 N O11 COc1ccc(cc....
15 4JFI Ki = 18.1 uM 1KT C28 H32 N2 O8 COc1cc2c(c....
16 5OBK - 9QN C21 H23 Cl2 N3 O4 S c1ccnc(c1)....
17 4JFL Kd = 10.5 uM 1KY C24 H27 N3 O7 S2 COc1ccc(cc....
18 4W9Q - 3JP C26 H32 Cl2 N2 O6 S CC[C@H]1CN....
19 5DIT Ki = 0.7 uM 5B8 C39 H56 N2 O8 C[C@H]([C@....
20 5BXJ Kd = 0.000227 M NPO C6 H5 N O3 c1cc(ccc1[....
21 5DIU Ki = 0.043 uM 5BG C42 H54 N2 O10 COc1ccc(cc....
22 3O5R - FK5 C44 H69 N O12 C[C@@H]1C[....
23 4W9P - 3JR C26 H32 Cl2 N2 O8 S COc1ccc(cc....
24 4JFM Kd = 3.3 uM 1KZ C23 H26 N2 O8 S2 COc1ccc(cc....
25 6TX9 - HYN C3 H4 N2 O2 C1C(=O)NC(....
26 4DRM ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
27 4DRK ic50 = 8.36 uM I63 C32 H41 N O9 CCC(C)(C)C....
28 6TX6 - NCA C6 H6 N2 O c1cc(cnc1)....
29 5DIV Ki = 0.14 uM 5BH C29 H43 N3 O6 COc1cc(cc(....
30 4DRN ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
31 4TW7 Ki = 26 nM 37K C46 H60 N2 O10 COc1ccc(cc....
32 2DG9 - RAP C51 H79 N O13 C[C@@H]1CC....
33 1D7J Kd = 500 uM BUQ C4 H8 O2 CC(=O)CCO
34 1BKF Ki = 2.1 nM FK5 C44 H69 N O12 C[C@@H]1C[....
35 2FKE - FK5 C44 H69 N O12 C[C@@H]1C[....
36 1QPF ic50 = 27 nM 858 C53 H78 N2 O12 CC[C@@H]1C....
37 1FKJ - FK5 C44 H69 N O12 C[C@@H]1C[....
38 1J4H - SUB C23 H28 N2 O5 S2 CCOC(=O)C(....
39 1FKF Kd = 0.4 nM FK5 C44 H69 N O12 C[C@@H]1C[....
40 2DG3 - RAP C51 H79 N O13 C[C@@H]1CC....
41 1FKI Ki = 100 nM SB1 C24 H39 N O6 CC1(COC(=O....
42 1FKL - RAP C51 H79 N O13 C[C@@H]1CC....
43 1FKH Ki = 7 nM SBX C28 H41 N O4 CCC(C)(C)C....
44 1A7X Kd = 0.2 nM FKA C51 H76 N2 O14 C[C@@H]1C[....
45 1D7I Kd = 250 uM DSS C3 H8 O S2 CSC[S@@](=....
46 1FKB Kd = 0.2 nM RAP C51 H79 N O13 C[C@@H]1CC....
47 1FKG Ki = 10 nM SB3 C28 H35 N O4 CCC(C)(C)C....
48 1J4I - TST C18 H26 N2 O5 S2 Cc1ccc(cc1....
49 1BL4 ic50 = 1.8 nM AP1 C38 H47 N O11 CC[C@@H](c....
50 1FKD - 818 C43 H69 N O13 CC[C@@H]1C....
51 2DG4 - RAP C51 H79 N O13 C[C@@H]1CC....
52 1J4R Ki = 0.019 uM 001 C35 H42 F2 N2 O6 COc1cc(cc(....
53 1C9H - RAP C51 H79 N O13 C[C@@H]1CC....
54 5HKG - RAP C51 H79 N O13 C[C@@H]1CC....
55 4J4O - D44 C16 H16 N4 O S CCc1ccccc1....
56 3IHZ ic50 = 160 nM FK5 C44 H69 N O12 C[C@@H]1C[....
57 2VN1 - FK5 C44 H69 N O12 C[C@@H]1C[....
58 4QT2 ic50 = 0.48 uM RAP C51 H79 N O13 C[C@@H]1CC....
59 4QT3 ic50 = 0.48 uM RAP C51 H79 N O13 C[C@@H]1CC....
60 5HWC - FK5 C44 H69 N O12 C[C@@H]1C[....
61 5HUA - FK5 C44 H69 N O12 C[C@@H]1C[....
62 1YAT - FK5 C44 H69 N O12 C[C@@H]1C[....
63 6J2M - FK5 C44 H69 N O12 C[C@@H]1C[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DSS; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DSS 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: DSS; Similar ligands found: 151
No: Ligand Similarity coefficient
1 BUB 0.9892
2 SLP 0.9804
3 BUA 0.9803
4 BMD 0.9786
5 BAL 0.9763
6 EGD 0.9755
7 3BB 0.9740
8 BU4 0.9726
9 ITU 0.9719
10 MTG 0.9688
11 MSF 0.9590
12 SAR 0.9588
13 COM 0.9505
14 BXO 0.9502
15 ISU 0.9493
16 MTD 0.9471
17 SSN 0.9435
18 1SP 0.9433
19 LEA 0.9401
20 SGL 0.9383
21 ABU 0.9379
22 IPU 0.9375
23 9SB 0.9366
24 PUT 0.9338
25 POA 0.9332
26 2HE 0.9319
27 AOA 0.9316
28 VX 0.9314
29 TAU 0.9311
30 P7I 0.9307
31 ETM 0.9303
32 3CL 0.9285
33 IVA 0.9285
34 8X3 0.9278
35 A8C 0.9271
36 CHT 0.9230
37 CP2 0.9223
38 9A7 0.9212
39 13D 0.9210
40 XAP 0.9210
41 DMG 0.9207
42 MLI 0.9202
43 BBU 0.9200
44 PE9 0.9197
45 SIN 0.9190
46 P2D 0.9185
47 AAE 0.9185
48 5BR 0.9178
49 ETX 0.9166
50 FW5 0.9159
51 4HA 0.9156
52 AML 0.9155
53 1BP 0.9148
54 CRD 0.9128
55 NBN 0.9127
56 FJO 0.9124
57 3SS 0.9118
58 TCV 0.9116
59 EFS 0.9116
60 0CL 0.9114
61 MLA 0.9112
62 3HL 0.9105
63 A20 0.9084
64 PXO 0.9063
65 3HR 0.9046
66 R3W 0.9041
67 MLM 0.9035
68 7VD 0.9035
69 C5J 0.9024
70 TB6 0.9014
71 CYS 0.9005
72 D2P 0.8997
73 BXA 0.8983
74 C2N 0.8977
75 GLY 0.8968
76 XPO 0.8964
77 F50 0.8954
78 IHG 0.8950
79 MMQ 0.8946
80 PPI 0.8943
81 HUI 0.8942
82 ORN 0.8940
83 F3V 0.8938
84 HV2 0.8934
85 FAH 0.8933
86 OPE 0.8929
87 PCT 0.8902
88 SER 0.8892
89 MGX 0.8883
90 3PY 0.8872
91 2A1 0.8866
92 GOA 0.8866
93 TB0 0.8860
94 BVC 0.8858
95 S0H 0.8857
96 DCL 0.8856
97 DBB 0.8854
98 2KT 0.8845
99 1KA 0.8844
100 ATO 0.8841
101 CP 0.8838
102 DCY 0.8838
103 39J 0.8838
104 PAE 0.8832
105 NIE 0.8827
106 GOL 0.8826
107 3GR 0.8820
108 HVQ 0.8820
109 AKR 0.8819
110 9A4 0.8819
111 OXL 0.8819
112 BTL 0.8814
113 HSM 0.8786
114 TSZ 0.8786
115 MPD 0.8783
116 ABA 0.8777
117 NMU 0.8777
118 E60 0.8776
119 HVB 0.8773
120 PRI 0.8771
121 HX2 0.8766
122 DTU 0.8763
123 HSE 0.8759
124 HAE 0.8752
125 DSN 0.8740
126 MRY 0.8740
127 MZW 0.8739
128 GLV 0.8739
129 MEU 0.8739
130 J3K 0.8737
131 03W 0.8723
132 DGY 0.8723
133 DXX 0.8714
134 NVI 0.8712
135 DTT 0.8703
136 HCS 0.8699
137 4MV 0.8687
138 FUM 0.8687
139 KG7 0.8687
140 SAT 0.8684
141 LER 0.8665
142 GXV 0.8665
143 HIU 0.8663
144 BRP 0.8662
145 MZ0 0.8654
146 OXD 0.8644
147 2RA 0.8630
148 SYN 0.8624
149 23W 0.8607
150 THR 0.8601
151 DQY 0.8565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FKB; Ligand: RAP; 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: 1fkb.bio1) has 68 residues
No: Leader PDB Ligand Sequence Similarity
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