Receptor
PDB id Resolution Class Description Source Keywords
1XZ1 1.75 Å NON-ENZYME: BINDING COMPLEX OF HALOTHANE WITH APOFERRITIN EQUUS CABALLUS 4-HELIX BUNDLE METAL BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR HIGH-AFFINITY VOLATILE ANESTHE BINDING IN A NATURAL 4-HELIX BUNDLE PROTEIN. FASEB J. V. 19 567 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:1001;
A:1002;
A:1003;
A:1004;
A:1005;
A:1006;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
112.411 Cd [Cd+2...
HLT A:2001;
 Valid;
 none;
 Ka ~ 100000 M^-1
197.382 C2 H Br Cl F3 [C@@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XZ3 1.75 Å NON-ENZYME: BINDING COMPLEX OF APOFERRITIN WITH ISOFLURANE EQUUS CABALLUS 4-HELIX BUNDLE METAL BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR HIGH-AFFINITY VOLATILE ANESTHE BINDING IN A NATURAL 4-HELIX BUNDLE PROTEIN. FASEB J. V. 19 567 2005
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 3F39 Kd = 16.5 mM IPH C6 H6 O c1ccc(cc1)....
2 1XZ1 Ka ~ 100000 M^-1 HLT C2 H Br Cl F3 [C@@H](C(F....
3 3F35 Kd = 0.69 mM DIE C10 H14 O CCc1cccc(c....
4 3F33 Kd = 0.46 mM PFL C12 H18 O CC(C)c1ccc....
5 3F38 Kd = 2.4 mM 2MY C8 H10 O Cc1cccc(c1....
6 3F37 Kd = 2.4 mM 2MY C8 H10 O Cc1cccc(c1....
7 3F34 Kd = 0.69 mM DIE C10 H14 O CCc1cccc(c....
8 3F36 Kd = 1.3 mM IP0 C9 H12 O CC(C)c1ccc....
9 1XZ3 Ka ~ 100000 M^-1 ICF C3 H2 Cl F5 O [C@H](C(F)....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 5N26 - CPT Cl2 H6 N2 Pt [NH3][Pt](....
2 3F39 Kd = 16.5 mM IPH C6 H6 O c1ccc(cc1)....
3 1XZ1 Ka ~ 100000 M^-1 HLT C2 H Br Cl F3 [C@@H](C(F....
4 3F35 Kd = 0.69 mM DIE C10 H14 O CCc1cccc(c....
5 3F33 Kd = 0.46 mM PFL C12 H18 O CC(C)c1ccc....
6 3F38 Kd = 2.4 mM 2MY C8 H10 O Cc1cccc(c1....
7 3F37 Kd = 2.4 mM 2MY C8 H10 O Cc1cccc(c1....
8 3F34 Kd = 0.69 mM DIE C10 H14 O CCc1cccc(c....
9 3F36 Kd = 1.3 mM IP0 C9 H12 O CC(C)c1ccc....
10 1XZ3 Ka ~ 100000 M^-1 ICF C3 H2 Cl F5 O [C@H](C(F)....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 5N26 - CPT Cl2 H6 N2 Pt [NH3][Pt](....
2 3F39 Kd = 16.5 mM IPH C6 H6 O c1ccc(cc1)....
3 1XZ1 Ka ~ 100000 M^-1 HLT C2 H Br Cl F3 [C@@H](C(F....
4 3F35 Kd = 0.69 mM DIE C10 H14 O CCc1cccc(c....
5 3F33 Kd = 0.46 mM PFL C12 H18 O CC(C)c1ccc....
6 3F38 Kd = 2.4 mM 2MY C8 H10 O Cc1cccc(c1....
7 3F37 Kd = 2.4 mM 2MY C8 H10 O Cc1cccc(c1....
8 3F34 Kd = 0.69 mM DIE C10 H14 O CCc1cccc(c....
9 3F36 Kd = 1.3 mM IP0 C9 H12 O CC(C)c1ccc....
10 1XZ3 Ka ~ 100000 M^-1 ICF C3 H2 Cl F5 O [C@H](C(F)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HLT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HLT 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: HLT; Similar ligands found: 241
No: Ligand Similarity coefficient
1 TAY 0.9672
2 PPF 0.9594
3 1AC 0.9502
4 ETF 0.9492
5 2OP 0.9458
6 PYR 0.9445
7 TF4 0.9445
8 ETM 0.9438
9 CHT 0.9434
10 LAC 0.9433
11 DAL 0.9423
12 ALA 0.9415
13 HGY 0.9410
14 OXM 0.9395
15 ALQ 0.9372
16 COM 0.9370
17 NAK 0.9369
18 OXL 0.9355
19 NIS 0.9347
20 5Y9 0.9328
21 OXD 0.9327
22 PYM 0.9321
23 3ZS 0.9313
24 MMZ 0.9312
25 9SB 0.9307
26 FMS 0.9307
27 39J 0.9266
28 FJO 0.9261
29 ODV 0.9259
30 BUO 0.9251
31 SER 0.9248
32 HBS 0.9244
33 THR 0.9235
34 HBR 0.9231
35 BAE 0.9223
36 TFS 0.9220
37 ICN 0.9220
38 TAU 0.9208
39 DSN 0.9205
40 DMI 0.9205
41 HV2 0.9204
42 CYS 0.9201
43 MRY 0.9200
44 HSW 0.9200
45 MB3 0.9199
46 VSO 0.9199
47 DE2 0.9199
48 KG7 0.9193
49 6SP 0.9185
50 DCY 0.9184
51 2RA 0.9176
52 8X3 0.9168
53 03W 0.9150
54 DGY 0.9150
55 2KT 0.9149
56 P7I 0.9142
57 XPO 0.9136
58 H3M 0.9131
59 KSW 0.9130
60 192 0.9125
61 POA 0.9123
62 2HE 0.9123
63 HIU 0.9112
64 4AX 0.9111
65 MLI 0.9107
66 MMQ 0.9102
67 CXL 0.9100
68 CYH 0.9100
69 HSL 0.9098
70 NCM 0.9095
71 1CB 0.9092
72 7EX 0.9088
73 HUI 0.9083
74 C2N 0.9078
75 PAE 0.9072
76 BU4 0.9071
77 DXX 0.9066
78 FCN 0.9065
79 A3B 0.9064
80 3PY 0.9064
81 HAI 0.9062
82 DBB 0.9052
83 SMB 0.9050
84 ABA 0.9036
85 BTL 0.9023
86 BUB 0.9011
87 3OH 0.9009
88 HPY 0.8999
89 GOL 0.8998
90 GXV 0.8998
91 BAL 0.8993
92 CNH 0.8990
93 MLA 0.8989
94 LER 0.8987
95 DTI 0.8978
96 MZY 0.8977
97 AOA 0.8974
98 280 0.8970
99 TAN 0.8958
100 RP7 0.8957
101 BYZ 0.8945
102 BUA 0.8939
103 40O 0.8930
104 AMT 0.8920
105 JZ6 0.8912
106 ES3 0.8905
107 938 0.8903
108 3ZQ 0.8900
109 NIE 0.8898
110 PYZ 0.8892
111 3TR 0.8891
112 FAH 0.8886
113 3HL 0.8884
114 AKB 0.8880
115 GLY 0.8876
116 PPI 0.8875
117 BEW 0.8870
118 3HR 0.8868
119 AAE 0.8868
120 IVA 0.8867
121 4MZ 0.8867
122 R3W 0.8863
123 93Q 0.8859
124 3GR 0.8857
125 PRO 0.8856
126 285 0.8854
127 BAQ 0.8853
128 GBL 0.8852
129 5KX 0.8851
130 C5J 0.8850
131 5MP 0.8846
132 GOA 0.8845
133 2MZ 0.8844
134 TFB 0.8843
135 DMG 0.8843
136 L89 0.8842
137 1MZ 0.8839
138 4DX 0.8838
139 MR3 0.8836
140 4XX 0.8836
141 23B 0.8833
142 SSN 0.8832
143 PRS 0.8831
144 76X 0.8829
145 VAL 0.8828
146 JZ0 0.8825
147 FLA 0.8820
148 GLV 0.8818
149 2CH 0.8813
150 HOW 0.8812
151 TB0 0.8809
152 HTS 0.8808
153 ATQ 0.8808
154 CAQ 0.8805
155 IPH 0.8799
156 278 0.8798
157 OXE 0.8789
158 MZ0 0.8789
159 8LG 0.8784
160 92Z 0.8782
161 AKR 0.8780
162 MLM 0.8774
163 YAN 0.8772
164 NMU 0.8770
165 FP2 0.8769
166 NHY 0.8762
167 WTZ 0.8758
168 2AI 0.8757
169 HVB 0.8757
170 F3V 0.8757
171 HVK 0.8748
172 HYN 0.8747
173 3MT 0.8743
174 PIH 0.8742
175 23W 0.8742
176 BUQ 0.8741
177 2AP 0.8738
178 TMO 0.8734
179 DTT 0.8731
180 L60 0.8729
181 QFH 0.8725
182 PRI 0.8724
183 BXA 0.8723
184 8FH 0.8722
185 LGA 0.8721
186 YHO 0.8718
187 GG6 0.8716
188 NVI 0.8714
189 MBN 0.8713
190 DUC 0.8711
191 A2Q 0.8710
192 HAE 0.8706
193 DAB 0.8702
194 F50 0.8701
195 RUU 0.8698
196 ILE 0.8696
197 ALO 0.8690
198 PAV 0.8690
199 0PY 0.8689
200 DPR 0.8689
201 CP 0.8685
202 9PO 0.8671
203 DCD 0.8666
204 BNZ 0.8664
205 P1R 0.8662
206 ALF 0.8660
207 CEJ 0.8656
208 3AP 0.8645
209 IQ0 0.8641
210 03S 0.8631
211 TBU 0.8624
212 2IM 0.8622
213 3SY 0.8622
214 V1L 0.8621
215 1BP 0.8619
216 1XX 0.8614
217 URA 0.8614
218 TLA 0.8606
219 BDR 0.8602
220 HZP 0.8602
221 2A3 0.8596
222 2A1 0.8591
223 EFS 0.8588
224 XYS 0.8581
225 2BN 0.8580
226 2HP 0.8580
227 26D 0.8574
228 93B 0.8570
229 CRS 0.8567
230 HRZ 0.8566
231 HSE 0.8564
232 PO4 0.8558
233 BVG 0.8549
234 ASP 0.8548
235 FPO 0.8543
236 SVJ 0.8538
237 XYP 0.8536
238 4AP 0.8530
239 RIP 0.8528
240 ICC 0.8515
241 KIV 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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