Receptor
PDB id Resolution Class Description Source Keywords
4TW7 1.25 Å EC: 5.2.1.8 THE FK1 DOMAIN OF FKBP51 IN COMPLEX WITH IFIT4 HOMO SAPIENS FK-506 BINDING DOMAIN HSP90 COCHAPERONE IMMUNOPHILINE PEPPROLYL ISOMERASE LIGAND SELECTIVITY ISOMERASE
Ref.: SELECTIVE INHIBITORS OF THE FK506-BINDING PROTEIN 5 INDUCED FIT. NAT.CHEM.BIOL. V. 11 33 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
37K A:201;
Valid;
none;
Ki = 26 nM
800.976 C46 H60 N2 O10 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4TW7 1.25 Å EC: 5.2.1.8 THE FK1 DOMAIN OF FKBP51 IN COMPLEX WITH IFIT4 HOMO SAPIENS FK-506 BINDING DOMAIN HSP90 COCHAPERONE IMMUNOPHILINE PEPPROLYL ISOMERASE LIGAND SELECTIVITY ISOMERASE
Ref.: SELECTIVE INHIBITORS OF THE FK506-BINDING PROTEIN 5 INDUCED FIT. NAT.CHEM.BIOL. V. 11 33 2015
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4JFK Ki = 0.3 uM JFK C25 H29 N3 O7 S2 COc1ccc(cc....
2 4JFJ Ki = 2.1 uM 1KU C25 H29 N3 O6 S2 COc1ccc(cc....
3 4DRO ic50 = 3.9 uM 0MD C35 H45 N O10 CC[C@H]1CC....
4 4DRP ic50 = 3.9 uM 0MD C35 H45 N O10 CC[C@H]1CC....
5 4TX0 Ki = 132 nM 384 C20 H28 Cl2 N2 O6 S COCCN1C[C@....
6 4DRQ ic50 = 22.6 uM 0OS C31 H33 Cl2 N O9 S COc1ccc(cc....
7 4W9O - 3JQ C26 H32 Cl2 N2 O8 S COc1ccc(cc....
8 4TW6 Ki = 61000 nM 37L C39 H47 N O11 COc1ccc(cc....
9 4JFI Ki = 18.1 uM 1KT C28 H32 N2 O8 COc1cc2c(c....
10 4JFL Ki = 13.9 uM 1KY C24 H27 N3 O7 S2 COc1ccc(cc....
11 4W9Q - 3JP C26 H32 Cl2 N2 O6 S CC[C@H]1CN....
12 5DIT Ki = 0.7 uM 5B8 C39 H56 N2 O8 C[C@H]([C@....
13 5BXJ Kd = 0.000227 M NPO C6 H5 N O3 c1cc(ccc1[....
14 5DIU Ki = 0.043 uM 5BG C42 H54 N2 O10 COc1ccc(cc....
15 3O5R - FK5 C44 H69 N O12 C[C@@H]1C[....
16 4W9P - 3JR C26 H32 Cl2 N2 O8 S COc1ccc(cc....
17 4JFM Ki = 7.6 uM 1KZ C23 H26 N2 O8 S2 COc1ccc(cc....
18 4DRM ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
19 4DRK ic50 = 8.36 uM I63 C32 H41 N O9 CCC(C)(C)C....
20 5DIV Ki = 0.14 uM 5BH C29 H43 N3 O6 COc1cc(cc(....
21 4DRN ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
22 4TW7 Ki = 26 nM 37K C46 H60 N2 O10 COc1ccc(cc....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4JFK Ki = 0.3 uM JFK C25 H29 N3 O7 S2 COc1ccc(cc....
2 4JFJ Ki = 2.1 uM 1KU C25 H29 N3 O6 S2 COc1ccc(cc....
3 4DRO ic50 = 3.9 uM 0MD C35 H45 N O10 CC[C@H]1CC....
4 4DRP ic50 = 3.9 uM 0MD C35 H45 N O10 CC[C@H]1CC....
5 4TX0 Ki = 132 nM 384 C20 H28 Cl2 N2 O6 S COCCN1C[C@....
6 4DRQ ic50 = 22.6 uM 0OS C31 H33 Cl2 N O9 S COc1ccc(cc....
7 4W9O - 3JQ C26 H32 Cl2 N2 O8 S COc1ccc(cc....
8 4TW6 Ki = 61000 nM 37L C39 H47 N O11 COc1ccc(cc....
9 4JFI Ki = 18.1 uM 1KT C28 H32 N2 O8 COc1cc2c(c....
10 4JFL Ki = 13.9 uM 1KY C24 H27 N3 O7 S2 COc1ccc(cc....
11 4W9Q - 3JP C26 H32 Cl2 N2 O6 S CC[C@H]1CN....
12 5DIT Ki = 0.7 uM 5B8 C39 H56 N2 O8 C[C@H]([C@....
13 5BXJ Kd = 0.000227 M NPO C6 H5 N O3 c1cc(ccc1[....
14 5DIU Ki = 0.043 uM 5BG C42 H54 N2 O10 COc1ccc(cc....
15 3O5R - FK5 C44 H69 N O12 C[C@@H]1C[....
16 4W9P - 3JR C26 H32 Cl2 N2 O8 S COc1ccc(cc....
17 4JFM Ki = 7.6 uM 1KZ C23 H26 N2 O8 S2 COc1ccc(cc....
18 4DRM ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
19 4DRK ic50 = 8.36 uM I63 C32 H41 N O9 CCC(C)(C)C....
20 5DIV Ki = 0.14 uM 5BH C29 H43 N3 O6 COc1cc(cc(....
21 4DRN ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
22 4TW7 Ki = 26 nM 37K C46 H60 N2 O10 COc1ccc(cc....
50% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1PBK Ki = 0.9 nM RAP C51 H79 N O13 C[C@@H]1CC....
2 5D75 Kd = 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 4DRP ic50 = 3.9 uM 0MD C35 H45 N O10 CC[C@H]1CC....
6 4TX0 Ki = 132 nM 384 C20 H28 Cl2 N2 O6 S COCCN1C[C@....
7 4DRQ ic50 = 22.6 uM 0OS C31 H33 Cl2 N O9 S COc1ccc(cc....
8 4W9O - 3JQ C26 H32 Cl2 N2 O8 S COc1ccc(cc....
9 4TW6 Ki = 61000 nM 37L C39 H47 N O11 COc1ccc(cc....
10 4JFI Ki = 18.1 uM 1KT C28 H32 N2 O8 COc1cc2c(c....
11 4JFL Ki = 13.9 uM 1KY C24 H27 N3 O7 S2 COc1ccc(cc....
12 4W9Q - 3JP C26 H32 Cl2 N2 O6 S CC[C@H]1CN....
13 5DIT Ki = 0.7 uM 5B8 C39 H56 N2 O8 C[C@H]([C@....
14 5BXJ Kd = 0.000227 M NPO C6 H5 N O3 c1cc(ccc1[....
15 5DIU Ki = 0.043 uM 5BG C42 H54 N2 O10 COc1ccc(cc....
16 3O5R - FK5 C44 H69 N O12 C[C@@H]1C[....
17 4W9P - 3JR C26 H32 Cl2 N2 O8 S COc1ccc(cc....
18 4JFM Ki = 7.6 uM 1KZ C23 H26 N2 O8 S2 COc1ccc(cc....
19 4DRM ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
20 4DRK ic50 = 8.36 uM I63 C32 H41 N O9 CCC(C)(C)C....
21 5DIV Ki = 0.14 uM 5BH C29 H43 N3 O6 COc1cc(cc(....
22 4DRN ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
23 4TW7 Ki = 26 nM 37K C46 H60 N2 O10 COc1ccc(cc....
24 2DG9 - RAP C51 H79 N O13 C[C@@H]1CC....
25 1D7J Kd = 500 uM BUQ C4 H8 O2 CC(=O)CCO
26 1BKF Ki = 2.1 nM FK5 C44 H69 N O12 C[C@@H]1C[....
27 2FKE - FK5 C44 H69 N O12 C[C@@H]1C[....
28 1QPF ic50 = 27 nM 858 C53 H78 N2 O12 CC[C@@H]1C....
29 1FKJ - FK5 C44 H69 N O12 C[C@@H]1C[....
30 1J4H - SUB C23 H28 N2 O5 S2 CCOC(=O)C(....
31 1FKF Kd = 0.4 nM FK5 C44 H69 N O12 C[C@@H]1C[....
32 2DG3 - RAP C51 H79 N O13 C[C@@H]1CC....
33 1FKI Ki = 100 nM SB1 C24 H39 N O6 CC1(COC(=O....
34 1FKL - RAP C51 H79 N O13 C[C@@H]1CC....
35 1FKH Ki = 7 nM SBX C28 H41 N O4 CCC(C)(C)C....
36 1A7X Kd = 0.2 nM FKA C51 H76 N2 O14 C[C@@H]1C[....
37 1D7I Kd = 250 uM DSS C3 H8 O S2 CSC[S@@](=....
38 1FKB Kd = 0.2 nM RAP C51 H79 N O13 C[C@@H]1CC....
39 1FKG Ki = 10 nM SB3 C28 H35 N O4 CCC(C)(C)C....
40 1J4I - TST C18 H26 N2 O5 S2 Cc1ccc(cc1....
41 1BL4 ic50 = 1.8 nM AP1 C38 H47 N O11 CC[C@@H](c....
42 1FKD - 818 C43 H69 N O13 CC[C@@H]1C....
43 2DG4 - RAP C51 H79 N O13 C[C@@H]1CC....
44 1J4R Ki = 0.019 uM 001 C35 H42 F2 N2 O6 COc1cc(cc(....
45 1C9H - RAP C51 H79 N O13 C[C@@H]1CC....
46 5HKG - RAP C51 H79 N O13 C[C@@H]1CC....
47 4ITZ - SIN ALA LEU PRO PHE NIT n/a n/a
48 4J4O - D44 C16 H16 N4 O S CCc1ccccc1....
49 3IHZ ic50 = 160 nM FK5 C44 H69 N O12 C[C@@H]1C[....
50 2VN1 - FK5 C44 H69 N O12 C[C@@H]1C[....
51 4QT2 ic50 = 0.48 uM RAP C51 H79 N O13 C[C@@H]1CC....
52 4QT3 ic50 = 0.48 uM RAP C51 H79 N O13 C[C@@H]1CC....
53 5HWC - FK5 C44 H69 N O12 C[C@@H]1C[....
54 5HUA - FK5 C44 H69 N O12 C[C@@H]1C[....
55 1YAT - FK5 C44 H69 N O12 C[C@@H]1C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 37K; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 37K 1 1
2 5B8 0.7 0.918033
3 AP1 0.594406 0.85
4 37L 0.590278 0.866667
5 I63 0.527778 0.78125
6 0MC 0.5 0.764706
7 0MD 0.5 0.764706
8 5BG 0.447205 0.828125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4TW7; Ligand: 37K; Similar sites found: 114
This union binding pocket(no: 1) in the query (biounit: 4tw7.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3SAO DBH 0.0009607 0.49828 None
2 5NCF 8T5 0.001134 0.4802 None
3 3SAO NKN 0.0017 0.45999 None
4 3CBC DBS 0.004207 0.45407 None
5 3MTX PGT 0.001336 0.42845 None
6 2FKA BEF 0.02108 0.4139 None
7 4QPW XYP XYP XYP 0.003151 0.41043 None
8 4XCB AKG 0.026 0.40891 None
9 2DIO EOD 0.01314 0.4081 None
10 4WVW SLT 0.02233 0.40809 None
11 1CEB AMH 0.02529 0.4067 None
12 2XOM GAL GAL GAL 0.02128 0.40502 None
13 2PR5 FMN 0.009726 0.40387 None
14 4Y3O OGA 0.03449 0.40174 None
15 3QRC SCR 0.001193 0.50179 1.5625
16 3IX8 TX3 0.0007347 0.4312 1.5625
17 1KGI T4A 0.001054 0.41685 1.5748
18 4RYV ZEA 0.000339 0.49476 2.34375
19 4IAW LIZ 0.0005009 0.48634 2.34375
20 2ZHL NAG GAL GAL NAG 0.0149 0.40917 2.34375
21 1JLX GAL A2G MBN 0.02828 0.40842 2.34375
22 5FWJ MMK 0.02364 0.40692 2.34375
23 2Z6D FMN 0.01174 0.40022 2.34375
24 1UNQ 4IP 0.03099 0.4061 2.4
25 3JQ3 ADP 0.004803 0.43758 3.125
26 3QSB 743 0.006332 0.43161 3.125
27 1QY1 PRZ 0.003601 0.41613 3.125
28 1OPB RET 0.01323 0.40443 3.125
29 5LUN OGA 0.03372 0.40292 3.125
30 4XDA RIB 0.02612 0.40086 3.125
31 4YVN EBS 0.006856 0.4428 3.90625
32 2CYB TYR 0.007523 0.4361 3.90625
33 3HCH RSM 0.01774 0.42104 3.90625
34 4GC1 MAN MAN 0.01052 0.41878 3.90625
35 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 0.004478 0.40297 3.90625
36 2GUC MAN 0.01822 0.41045 4.09836
37 2HYR BGC GLC 0.02401 0.40231 4.09836
38 4WOE ADP 0.001588 0.47528 4.6875
39 4XMF HSM 0.001434 0.4682 4.6875
40 2QHV OC9 0.004205 0.44529 4.6875
41 2QHS OCA 0.005989 0.43281 4.6875
42 5MRH Q9Z 0.01459 0.4177 4.6875
43 4ZU4 4TG 0.008241 0.41401 4.6875
44 1EPB REA 0.01213 0.40619 4.6875
45 3K4Z CBI 0.02221 0.4037 4.6875
46 3QX9 ATP 0.03663 0.40287 4.6875
47 4GCZ FMN 0.01109 0.40132 4.6875
48 2YMZ LAT 0.007878 0.40027 4.6875
49 4OYA 1VE 0.00786 0.42226 5.46875
50 2VDF OCT 0.003547 0.41658 5.46875
51 1SW1 PBE 0.0229 0.41286 5.46875
52 5EFW FMN 0.007266 0.40951 5.46875
53 4EE7 PIS 0.02085 0.40891 5.46875
54 2OG7 SIN 0.02957 0.4082 5.46875
55 2WKQ FMN 0.01151 0.4006 5.46875
56 2V0U FMN 0.01162 0.40041 5.46875
57 1MFI FHC 0.03671 0.40234 6.14035
58 4NG2 OHN 0.001503 0.42207 6.19469
59 5KJW 53C 0.0002117 0.52395 6.25
60 2G30 ALA ALA PHE 0.0000645 0.51552 6.25
61 2CYC TYR 0.002702 0.46154 6.25
62 5KR7 6X9 0.003113 0.44225 6.25
63 2YKL NLD 0.005665 0.42962 6.25
64 5D9G GLU ASN LEU TYR PHE GLN 0.008711 0.42915 6.25
65 3KV4 OGA 0.02619 0.40976 6.25
66 4R38 RBF 0.00806 0.40427 6.25
67 2GQS C2R 0.00541 0.42643 7.03125
68 1I7M CG 0.02825 0.40294 7.03125
69 3ACL 3F1 0.01461 0.40243 7.03125
70 1QXA GLY GLY GLY 0.02586 0.40145 7.03125
71 3T4L ZEA 0.01361 0.40053 7.03125
72 3EFS BTN 0.004893 0.41715 7.72532
73 4DSU BZI 0.002084 0.47049 7.8125
74 3PUR 2HG 0.002441 0.4654 7.8125
75 5DYO FLU 0.003434 0.46343 7.8125
76 3N9Q OGA 0.01384 0.42384 7.8125
77 3H0L ADP 0.01115 0.42368 7.8125
78 4W9N TCL 0.03432 0.40443 7.8125
79 2J5B TYE 0.0008635 0.49634 8.59375
80 3OYW TDG 0.01166 0.42726 8.59375
81 1HXD BTN 0.00376 0.4187 8.59375
82 4Y24 TD2 0.0164 0.41099 8.59375
83 2D6M LBT 0.01593 0.4047 8.59375
84 2PNC CLU 0.01094 0.43046 9.375
85 4FFG 0U8 0.01668 0.4224 10.1562
86 1CBK ROI 0.03385 0.40413 10.1562
87 1LSH PLD 0.00479 0.40333 10.1562
88 1ZNY GDP 0.01147 0.42764 10.9375
89 5LJB RTL 0.003705 0.41898 10.9375
90 1I1E DM2 0.01236 0.42593 11.7188
91 4L4J NAG NAG BMA MAN NAG 0.01069 0.42544 11.7188
92 2DDQ HRB 0.01515 0.41271 11.7188
93 5VNF VAL THR SER VAL VAL 0.02332 0.40723 11.7188
94 2Z5Y HRM 0.03191 0.40021 11.7188
95 5J75 6GQ 0.004024 0.43253 12.5
96 4TS1 TYR 0.02756 0.40757 12.5
97 3K8L CEX 0.03177 0.40396 12.5
98 3JU6 ANP 0.00699 0.43891 14.0625
99 4D52 GXL 0.008193 0.43755 14.0625
100 4D52 GIV 0.008559 0.43628 14.0625
101 3ZJX BOG 0.02287 0.41458 14.0625
102 4FE2 AIR 0.003691 0.44327 14.8438
103 4M26 AKG 0.03648 0.40232 14.8438
104 1F52 ADP 0.02256 0.40037 14.8438
105 1BW9 PPY 0.01523 0.40505 15.625
106 4BXF AKG 0.03634 0.4022 15.625
107 4QXB OGA 0.001544 0.46745 17.1875
108 4KBA 1QM 0.007108 0.43366 18.75
109 1Z03 OCH 0.02687 0.40815 18.75
110 1GT4 UNA 0.01262 0.40539 18.75
111 5H2U 1N1 0.0172 0.40253 18.75
112 3NZ1 3NY 0.01172 0.42089 20.3125
113 4MA6 28E 0.01754 0.41793 20.3125
114 1I1Q TRP 0.01911 0.41168 28.125
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