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Receptor
PDB id Resolution Class Description Source Keywords
4JFM 1.02 Å EC: 5.2.1.8 INCREASING THE EFFICIENCY EFFICIENCY OF LIGANDS FOR THE FK50 PROTEIN 51 BY CONFORMATIONAL CONTROL: COMPLEX OF FKBP51 WITD IMETHOXYPHENOXY)ETHYL (2S)-1-[(2-OXO-2,3-DIHYDRO-1,3-BENZOYL )SULFONYL]PIPERIDINE-2-CARBOXYLATE HOMO SAPIENS FK-506 BINDING DOMAIN HSP90 COCHAPERONE IMMUNOPHILINE PEPPROLYL ISOMERASE ISOMERASE
Ref.: INCREASING THE EFFICIENCY OF LIGANDS FOR FK506-BIND PROTEIN 51 BY CONFORMATIONAL CONTROL. J.MED.CHEM. V. 56 3922 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1KZ A:201;
Valid;
none;
Ki = 7.6 uM
522.591 C23 H26 N2 O8 S2 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 (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 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 5OBK - 9QN C21 H23 Cl2 N3 O4 S c1ccnc(c1)....
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....
70% Homology Family (23)
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 5OBK - 9QN C21 H23 Cl2 N3 O4 S c1ccnc(c1)....
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....
50% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 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 5OBK - 9QN C21 H23 Cl2 N3 O4 S c1ccnc(c1)....
12 4JFL Ki = 13.9 uM 1KY C24 H27 N3 O7 S2 COc1ccc(cc....
13 4W9Q - 3JP C26 H32 Cl2 N2 O6 S CC[C@H]1CN....
14 5DIT Ki = 0.7 uM 5B8 C39 H56 N2 O8 C[C@H]([C@....
15 5BXJ Kd = 0.000227 M NPO C6 H5 N O3 c1cc(ccc1[....
16 5DIU Ki = 0.043 uM 5BG C42 H54 N2 O10 COc1ccc(cc....
17 3O5R - FK5 C44 H69 N O12 C[C@@H]1C[....
18 4W9P - 3JR C26 H32 Cl2 N2 O8 S COc1ccc(cc....
19 4JFM Ki = 7.6 uM 1KZ C23 H26 N2 O8 S2 COc1ccc(cc....
20 4DRM ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
21 4DRK ic50 = 8.36 uM I63 C32 H41 N O9 CCC(C)(C)C....
22 5DIV Ki = 0.14 uM 5BH C29 H43 N3 O6 COc1cc(cc(....
23 4DRN ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
24 4TW7 Ki = 26 nM 37K C46 H60 N2 O10 COc1ccc(cc....
25 2DG9 - RAP C51 H79 N O13 C[C@@H]1CC....
26 1D7J Kd = 500 uM BUQ C4 H8 O2 CC(=O)CCO
27 1BKF Ki = 2.1 nM FK5 C44 H69 N O12 C[C@@H]1C[....
28 2FKE - FK5 C44 H69 N O12 C[C@@H]1C[....
29 1QPF ic50 = 27 nM 858 C53 H78 N2 O12 CC[C@@H]1C....
30 1FKJ - FK5 C44 H69 N O12 C[C@@H]1C[....
31 1J4H - SUB C23 H28 N2 O5 S2 CCOC(=O)C(....
32 1FKF Kd = 0.4 nM FK5 C44 H69 N O12 C[C@@H]1C[....
33 2DG3 - RAP C51 H79 N O13 C[C@@H]1CC....
34 1FKI Ki = 100 nM SB1 C24 H39 N O6 CC1(COC(=O....
35 1FKL - RAP C51 H79 N O13 C[C@@H]1CC....
36 1FKH Ki = 7 nM SBX C28 H41 N O4 CCC(C)(C)C....
37 1A7X Kd = 0.2 nM FKA C51 H76 N2 O14 C[C@@H]1C[....
38 1D7I Kd = 250 uM DSS C3 H8 O S2 CSC[S@@](=....
39 1FKB Kd = 0.2 nM RAP C51 H79 N O13 C[C@@H]1CC....
40 1FKG Ki = 10 nM SB3 C28 H35 N O4 CCC(C)(C)C....
41 1J4I - TST C18 H26 N2 O5 S2 Cc1ccc(cc1....
42 1BL4 ic50 = 1.8 nM AP1 C38 H47 N O11 CC[C@@H](c....
43 1FKD - 818 C43 H69 N O13 CC[C@@H]1C....
44 2DG4 - RAP C51 H79 N O13 C[C@@H]1CC....
45 1J4R Ki = 0.019 uM 001 C35 H42 F2 N2 O6 COc1cc(cc(....
46 1C9H - RAP C51 H79 N O13 C[C@@H]1CC....
47 5HKG - RAP C51 H79 N O13 C[C@@H]1CC....
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: 1KZ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 1KZ 1 1
2 JFK 0.495935 0.915663
3 1KY 0.487805 0.926829
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4TW7; Ligand: 37K; Similar sites found with APoc: 183
This union binding pocket(no: 1) in the query (biounit: 4tw7.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3SAO DBH None
2 3SAO NKN None
3 3CBC DBS None
4 5NCF 8T5 None
5 4RT1 C2E None
6 3MTX PGT None
7 5LHT TIH None
8 4CCK OGA None
9 5HWV MBN None
10 1KJ1 MAN None
11 2FKA BEF None
12 4URG C2E None
13 4QPW XYP XYP XYP None
14 4CCN OGA None
15 4XCB AKG None
16 5LDQ NAP None
17 2DIO EOD None
18 4WVW SLT None
19 1CEB AMH None
20 2XOM GAL GAL GAL None
21 2PR5 FMN None
22 2X34 UQ8 None
23 4Y3O OGA None
24 4CCO OGA None
25 2X32 OTP None
26 6GBV FMN None
27 3QRC SCR 1.5625
28 6D6L FY4 1.5625
29 1KGI T4A 1.5748
30 4OIT MAN 1.76991
31 4RYV ZEA 2.34375
32 6GNO XDI 2.34375
33 4IAW LIZ 2.34375
34 2ZHL NAG GAL GAL NAG 2.34375
35 1JLX GAL A2G MBN 2.34375
36 5FWJ MMK 2.34375
37 4QYN RTL 2.34375
38 2Z6D FMN 2.34375
39 1UNQ 4IP 2.4
40 1RYD GLC 2.84238
41 4RF7 ARG 3.125
42 1F5F DHT 3.125
43 3QSB 743 3.125
44 3JQ3 ADP 3.125
45 1KDK DHT 3.125
46 1QY1 PRZ 3.125
47 1OPB RET 3.125
48 5LUN OGA 3.125
49 4XDA RIB 3.125
50 1SDW IYT 3.90625
51 4YVN EBS 3.90625
52 2CYB TYR 3.90625
53 4URS C2E 3.90625
54 3HCH RSM 3.90625
55 4GC1 MAN MAN 3.90625
56 6BU0 IHP 3.90625
57 2GJ5 VD3 3.90625
58 1JAC AMG 3.90625
59 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 3.90625
60 5WL1 CUY 4.0404
61 5WL1 D3D 4.0404
62 2GUC MAN 4.09836
63 2NUO BGC 4.09836
64 2HYR BGC GLC 4.09836
65 2HYQ MAN MAN 4.09836
66 4XMF HSM 4.6875
67 2QHV OC9 4.6875
68 6E1Q CFA 4.6875
69 2RDE C2E 4.6875
70 1ELI PYC 4.6875
71 2QHS OCA 4.6875
72 5MRH Q9Z 4.6875
73 1NYW DAU 4.6875
74 4WOE ADP 4.6875
75 4ZU4 4TG 4.6875
76 3K4Z CBI 4.6875
77 3QX9 ATP 4.6875
78 4GCZ FMN 4.6875
79 2YMZ LAT 4.6875
80 5G48 1FL 5.46875
81 2NZ2 CIR 5.46875
82 4OYA 1VE 5.46875
83 2VDF OCT 5.46875
84 1SW1 PBE 5.46875
85 4RP9 ASC 5.46875
86 5EFW FMN 5.46875
87 4EE7 PIS 5.46875
88 1LH0 ORO 5.46875
89 2OG7 SIN 5.46875
90 2WKQ FMN 5.46875
91 2V0U FMN 5.46875
92 1MFI FHC 6.14035
93 4NG2 OHN 6.19469
94 5KJW 53C 6.25
95 2G30 ALA ALA PHE 6.25
96 2CYC TYR 6.25
97 5KR7 6X9 6.25
98 2YKL NLD 6.25
99 5D9G GLU ASN LEU TYR PHE GLN 6.25
100 5EO8 TFU 6.25
101 1F9V ADP 6.25
102 4R38 RBF 6.25
103 6HDT BTN 6.25
104 2AG4 LP3 6.25
105 1Y42 TYR 6.25
106 2AG4 OLA 6.25
107 3T2W BTN 6.55738
108 5YJS SAL 7.03125
109 2GQS C2R 7.03125
110 6GW4 CHO 7.03125
111 3T4L ZEA 7.03125
112 1I7M CG 7.03125
113 3ACL 3F1 7.03125
114 1QXA GLY GLY GLY 7.03125
115 3EFS BTN 7.72532
116 3PUR 2HG 7.8125
117 5DYO FLU 7.8125
118 5N0L ILE 7.8125
119 1VRP ADP 7.8125
120 3ZXE PGZ 7.8125
121 3N9Q OGA 7.8125
122 3H0L ADP 7.8125
123 5OCG 9R5 7.8125
124 5O9W AKG 7.8125
125 3PPQ CHT 7.8125
126 5LXT GTP 7.8125
127 4W9N TCL 7.8125
128 4FGC PQ0 7.8125
129 2J5B TYE 8.59375
130 3OYW TDG 8.59375
131 1HXD BTN 8.59375
132 5GLT BGC GAL NAG GAL 8.59375
133 4Y24 TD2 8.59375
134 2D6M LBT 8.59375
135 2Z3U CRR 9.375
136 4MOB ADP 9.375
137 2PNC CLU 9.375
138 4IEN GDP 9.375
139 4YBN FAD 9.375
140 1LSH PLD 10.1562
141 4FFG 0U8 10.1562
142 6CC0 EWM 10.1562
143 1CBK ROI 10.1562
144 1ZNY GDP 10.9375
145 5LJB RTL 10.9375
146 1A78 TDG 10.9375
147 1I1E DM2 11.7188
148 4L4J NAG NAG BMA MAN NAG 11.7188
149 1Q11 TYE 11.7188
150 2DDQ HRB 11.7188
151 5VNF VAL THR SER VAL VAL 11.7188
152 5SVV FMN 11.7188
153 2Z5Y HRM 11.7188
154 4HIA FMN 11.9318
155 1QKQ MAN 12.5
156 5J75 6GQ 12.5
157 4TS1 TYR 12.5
158 1UW1 ADP 12.5
159 5Y4R C2E 13.2812
160 3JU6 ANP 14.0625
161 4D52 GIV 14.0625
162 4D52 GXL 14.0625
163 6FA4 D1W 14.0625
164 3ZJX BOG 14.0625
165 4FE2 AIR 14.8438
166 4M26 AKG 14.8438
167 1F52 ADP 14.8438
168 1BW9 PPY 15.625
169 4BXF AKG 15.625
170 1XF1 CIT 16.4062
171 4QXB OGA 17.1875
172 4KBA 1QM 18.75
173 5V59 8X1 18.75
174 1Z03 OCH 18.75
175 1GT4 UNA 18.75
176 5H2U 1N1 18.75
177 3NZ1 3NY 20.3125
178 4MA6 28E 20.3125
179 5TFZ 7BC 20.3125
180 2B7N NTM 22.6562
181 5H9Y BGC BGC BGC BGC 25.7812
182 1TW4 CHD 26.4
183 1I1Q TRP 28.125
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