Receptor
PDB id Resolution Class Description Source Keywords
3AR7 2.15 Å EC: 3.6.3.8 CALCIUM PUMP CRYSTAL STRUCTURE WITH BOUND TNP-ATP AND TG IN ABSENCE OF CA2+ 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
128 A:1002;
 Valid;
 none;
 submit data
718.27 C16 H17 N8 O19 P3 c1nc(...
NA A:1000;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
PTY A:1011;
A:1012;
A:1013;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
734.039 C40 H80 N O8 P CCCCC...
TG1 A:1003;
 Invalid;
 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: 128; Similar ligands found: 79
No: Ligand ECFP6 Tc MDL keys Tc
1 128 1 1
2 TM1 0.648148 0.975309
3 12D 0.617391 0.987654
4 7D4 0.548077 0.747126
5 ATP 0.542857 0.776471
6 HEJ 0.542857 0.776471
7 AV2 0.541284 0.797619
8 5FA 0.537736 0.776471
9 AQP 0.537736 0.776471
10 AP5 0.5 0.776471
11 ADP 0.5 0.776471
12 B4P 0.5 0.776471
13 3AT 0.495495 0.776471
14 2A5 0.495413 0.738636
15 7D3 0.495238 0.747126
16 BA3 0.490566 0.776471
17 6YZ 0.482456 0.758621
18 DTP 0.482143 0.747126
19 ATR 0.477477 0.795181
20 A2D 0.471698 0.776471
21 25L 0.471074 0.788235
22 DDS 0.469027 0.764706
23 PAP 0.464286 0.785714
24 AGS 0.464286 0.741573
25 GGZ 0.461538 0.725275
26 ACQ 0.45614 0.758621
27 ANP 0.45614 0.8
28 TAT 0.45614 0.75
29 T99 0.45614 0.75
30 M33 0.45045 0.747126
31 ACP 0.446429 0.758621
32 CUU 0.446429 0.776471
33 APR 0.442478 0.776471
34 AR6 0.442478 0.776471
35 AT4 0.441441 0.75
36 AN2 0.441441 0.788235
37 AD9 0.438596 0.758621
38 ADX 0.4375 0.691489
39 DAT 0.433628 0.747126
40 AMP 0.429907 0.752941
41 A 0.429907 0.752941
42 HQG 0.428571 0.788235
43 A2R 0.428571 0.788235
44 7D5 0.428571 0.724138
45 G5P 0.426357 0.784091
46 A22 0.425 0.788235
47 ATF 0.423729 0.75
48 GTA 0.423077 0.777778
49 G3A 0.418605 0.784091
50 ADQ 0.418033 0.77907
51 A3R 0.418033 0.714286
52 PRX 0.417391 0.7
53 APC 0.417391 0.75
54 PPS 0.415254 0.709677
55 LQJ 0.414062 0.776471
56 ADP PO3 0.413793 0.752941
57 ATP MG 0.413793 0.752941
58 APC MG 0.413793 0.735632
59 AMP MG 0.412844 0.741176
60 CA0 0.412281 0.758621
61 NA7 0.41129 0.75
62 A2P 0.410714 0.783133
63 T5A 0.408759 0.741935
64 KG4 0.408696 0.758621
65 50T 0.408696 0.747126
66 A1R 0.406504 0.714286
67 ABM 0.405405 0.715909
68 45A 0.405405 0.715909
69 3OD 0.404762 0.758621
70 BIS 0.404762 0.733333
71 ADP MG 0.403509 0.752941
72 ADP BEF 0.403509 0.752941
73 JNT 0.403226 0.738636
74 ITT 0.4 0.732558
75 9X8 0.4 0.741573
76 HDV 0.4 0.738636
77 VO4 ADP 0.4 0.758621
78 SRA 0.4 0.719101
79 OAD 0.4 0.758621
Similar Ligands (3D)
Ligand no: 1; Ligand: 128; Similar ligands found: 0
No: Ligand Similarity coefficient
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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