Receptor
PDB id Resolution Class Description Source Keywords
2AGV 2.4 Å EC: 3.6.3.8 CRYSTAL STRUCTURE OF THE SR CA2+-ATPASE WITH BHQ AND TG ORYCTOLAGUS CUNICULUS MEMBRANE PROTEIN P-TYPE ATPASE HAD FOLD HYDROLASE HYDROLHYDROLASE INHIBITOR COMPLEX
Ref.: INAUGURAL ARTICLE: STRUCTURAL ROLE OF COUNTERTRANSP REVEALED IN CA2+ PUMP CRYSTAL STRUCTURE IN THE ABSE CA2+. PROC.NATL.ACAD.SCI.USA V. 102 14489 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BHQ A:1004;
B:1104;
 Valid;
Valid;
 none;
none;
 Kd = 20 nM
222.323 C14 H22 O2 CC(C)...
NA A:1000;
B:1100;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
22.99 Na [Na+]
PTY A:1011;
A:1012;
A:1013;
B:1111;
B:1112;
B:1113;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
734.039 C40 H80 N O8 P CCCCC...
TG1 A:1003;
B:1103;
 Invalid;
Invalid;
 none;
none;
 submit data
650.754 C34 H50 O12 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AR5 2.2 Å EC: 3.6.3.8 CALCIUM PUMP CRYSTAL STRUCTURE WITH BOUND TNP-AMP AND TG ORYCTOLAGUS CUNICULUS P-TYPE ATPASE HYDROLASE CALCIUM TRANSPORT CALCIUM BINDINGBINDING ENDOPLASMIC RETICULUM SARCOPLASMIC RETICULUM HYDHYDROLASE INHIBITOR COMPLEX
Ref.: TRINITROPHENYL DERIVATIVES BIND DIFFERENTLY FROM PA ADENINE NUCLEOTIDES TO CA2+-ATPASE IN THE ABSENCE O PROC.NATL.ACAD.SCI.USA V. 108 1833 2011
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AR2 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 2AGV Kd = 20 nM BHQ C14 H22 O2 CC(C)(C)c1....
3 3AR5 Kd = 7.62 nM TM1 C16 H15 N8 O13 P c1nc(c2c(n....
4 2ZBD - ALF ADP n/a n/a
5 3FGO - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 2DQS - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
7 1WPG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 3AR4 Kd = 156 nM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
9 3AR3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 3AR6 - 12D C16 H16 N8 O16 P2 c1nc(c2c(n....
11 3AR7 - 128 C16 H17 N8 O19 P3 c1nc(c2c(n....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AR2 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 2AGV Kd = 20 nM BHQ C14 H22 O2 CC(C)(C)c1....
3 3AR5 Kd = 7.62 nM TM1 C16 H15 N8 O13 P c1nc(c2c(n....
4 2ZBD - ALF ADP n/a n/a
5 3FGO - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 2DQS - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
7 1WPG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 3AR4 Kd = 156 nM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
9 3AR3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 3AR6 - 12D C16 H16 N8 O16 P2 c1nc(c2c(n....
11 3AR7 - 128 C16 H17 N8 O19 P3 c1nc(c2c(n....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AR2 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 2AGV Kd = 20 nM BHQ C14 H22 O2 CC(C)(C)c1....
3 3AR5 Kd = 7.62 nM TM1 C16 H15 N8 O13 P c1nc(c2c(n....
4 2ZBD - ALF ADP n/a n/a
5 3FGO - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 2DQS - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
7 1WPG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 3AR4 Kd = 156 nM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
9 3AR3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 3AR6 - 12D C16 H16 N8 O16 P2 c1nc(c2c(n....
11 3AR7 - 128 C16 H17 N8 O19 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BHQ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BHQ 1 1
2 EYK 0.433333 1
Similar Ligands (3D)
Ligand no: 1; Ligand: BHQ; Similar ligands found: 251
No: Ligand Similarity coefficient
1 MNS 0.9247
2 NAG 0.9193
3 21D 0.9188
4 SG2 0.9171
5 BZJ 0.9162
6 3AE 0.9160
7 LR5 0.9153
8 I7C 0.9150
9 S0E 0.9123
10 AM4 0.9118
11 FBF 0.9116
12 12T 0.9109
13 2K8 0.9107
14 PTB 0.9106
15 SKF 0.9094
16 KJ5 0.9092
17 27B 0.9075
18 ZEC 0.9060
19 BNX 0.9057
20 GJP 0.9054
21 4NZ 0.9052
22 N2M 0.9049
23 AN3 0.9048
24 MAJ 0.9045
25 L1Q 0.9039
26 S7J 0.9038
27 EUE 0.9024
28 4RU 0.9015
29 PH2 0.9010
30 0JD 0.8998
31 JG8 0.8996
32 1HN 0.8992
33 EVF 0.8988
34 4CM 0.8987
35 GDL 0.8986
36 HHS 0.8985
37 DNA 0.8984
38 V13 0.8976
39 15N 0.8975
40 5NS 0.8972
41 ZYR 0.8965
42 ST3 0.8957
43 NDG 0.8952
44 EXD 0.8944
45 0FK 0.8935
46 6KT 0.8930
47 36E 0.8929
48 E1T 0.8925
49 8HC 0.8925
50 5TY 0.8922
51 2O6 0.8920
52 V1T 0.8919
53 FDR 0.8911
54 SNO 0.8911
55 AA 0.8910
56 H5B 0.8908
57 GNM 0.8904
58 CH9 0.8903
59 6QF 0.8902
60 HKD 0.8901
61 9ZE 0.8897
62 ANF 0.8894
63 549 0.8891
64 HHR 0.8883
65 68A 0.8883
66 THA 0.8878
67 HBI 0.8877
68 H2B 0.8877
69 RH1 0.8870
70 5GT 0.8870
71 LZ2 0.8870
72 IOS 0.8867
73 8WO 0.8867
74 4NB 0.8865
75 344 0.8864
76 3R4 0.8861
77 9R5 0.8861
78 SLS 0.8857
79 0FR 0.8852
80 5GV 0.8849
81 QQQ 0.8845
82 P9E 0.8839
83 3XR 0.8837
84 428 0.8837
85 9UL 0.8836
86 BIO 0.8834
87 6FB 0.8832
88 LQ2 0.8832
89 HNT 0.8830
90 ANC 0.8827
91 3W8 0.8826
92 IL5 0.8826
93 6E8 0.8822
94 K97 0.8821
95 GF4 0.8820
96 61M 0.8820
97 X0U 0.8818
98 JF2 0.8817
99 Z13 0.8816
100 QBP 0.8815
101 R9Y 0.8814
102 RNO 0.8814
103 ZYX 0.8814
104 MQG 0.8810
105 A29 0.8810
106 ZZZ 0.8809
107 Y0V 0.8808
108 B62 0.8807
109 H4B 0.8806
110 8MO 0.8801
111 GXY 0.8800
112 AJV 0.8798
113 4JQ 0.8795
114 1F1 0.8795
115 K4V 0.8794
116 KMY 0.8794
117 ESI 0.8792
118 3QV 0.8791
119 XHP 0.8791
120 5RO 0.8789
121 8ZE 0.8786
122 M4S 0.8784
123 A5P 0.8782
124 30G 0.8782
125 4JC 0.8779
126 7AP 0.8779
127 KTW 0.8778
128 KW8 0.8777
129 DPT 0.8776
130 86L 0.8774
131 N0Z 0.8772
132 GHM 0.8771
133 6NT 0.8771
134 PLP 0.8770
135 6ME 0.8768
136 MQN 0.8768
137 ST2 0.8765
138 B56 0.8763
139 2KA 0.8763
140 DX3 0.8763
141 FQX 0.8762
142 DQU 0.8762
143 L14 0.8762
144 0HN 0.8758
145 IAC 0.8756
146 QX4 0.8753
147 KGK 0.8753
148 N8Y 0.8753
149 0HO 0.8746
150 0J4 0.8745
151 0F3 0.8743
152 ESX 0.8741
153 3J8 0.8740
154 4NP 0.8737
155 UFO 0.8737
156 2FQ 0.8735
157 TWO 0.8735
158 PMP 0.8731
159 ARP 0.8731
160 537 0.8731
161 3A9 0.8729
162 44V 0.8728
163 4BY 0.8727
164 4KL 0.8725
165 6NI 0.8724
166 OQC 0.8721
167 PQK 0.8721
168 0FO 0.8720
169 KBZ 0.8716
170 3ZB 0.8715
171 BA5 0.8712
172 HA5 0.8711
173 5NE 0.8711
174 DRG 0.8711
175 94W 0.8706
176 CLZ 0.8706
177 APS 0.8705
178 AES 0.8705
179 X0V 0.8705
180 F1A 0.8703
181 GC2 0.8702
182 1L5 0.8701
183 N2I 0.8699
184 NGA 0.8697
185 8NX 0.8696
186 WSD 0.8695
187 0TU 0.8695
188 TIY 0.8694
189 A5K 0.8694
190 JF1 0.8693
191 PEY 0.8692
192 4Z4 0.8691
193 363 0.8690
194 4MB 0.8681
195 8XL 0.8680
196 9H2 0.8680
197 KYN 0.8677
198 44W 0.8675
199 4BL 0.8674
200 BGU 0.8673
201 UNJ 0.8670
202 PRF 0.8669
203 EGR 0.8668
204 E1K 0.8663
205 WS7 0.8660
206 TGX 0.8660
207 AMH 0.8657
208 8W9 0.8654
209 CK2 0.8652
210 PPY 0.8650
211 QMS 0.8650
212 4TU 0.8650
213 JXZ 0.8648
214 AZM 0.8648
215 QMR 0.8648
216 HFZ 0.8646
217 OTW 0.8640
218 BQ2 0.8639
219 N1E 0.8635
220 SJK 0.8633
221 1QV 0.8632
222 3TV 0.8631
223 L7T 0.8631
224 4YO 0.8631
225 EV2 0.8629
226 D9Z 0.8623
227 GO8 0.8621
228 EKZ 0.8620
229 3VS 0.8617
230 F2W 0.8610
231 1KP 0.8608
232 RYV 0.8607
233 A2G 0.8601
234 BGP 0.8600
235 MVN 0.8598
236 4I8 0.8596
237 9KZ 0.8594
238 DEZ 0.8593
239 ZSP 0.8593
240 JDN 0.8592
241 MD6 0.8587
242 3VX 0.8582
243 GF1 0.8580
244 HBO 0.8568
245 MS0 0.8565
246 CSN 0.8563
247 JGB 0.8560
248 I2E 0.8558
249 N91 0.8536
250 SNG 0.8532
251 ST1 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AR5; Ligand: TM1; 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: 3ar5.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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