Receptor
PDB id Resolution Class Description Source Keywords
3AR6 2.2 Å EC: 3.6.3.8 CALCIUM PUMP CRYSTAL STRUCTURE WITH BOUND TNP-ADP AND TG IN ABSENCE OF CALCIUM 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
12D A:1002;
 Valid;
 none;
 submit data
638.29 C16 H16 N8 O16 P2 c1nc(...
MG A:998;
 Invalid;
 none;
 submit data
24.305 Mg [Mg+2...
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: 12D; Similar ligands found: 65
No: Ligand ECFP6 Tc MDL keys Tc
1 12D 1 1
2 128 0.617391 0.987654
3 TM1 0.585586 0.9875
4 AV2 0.566038 0.807229
5 7D3 0.519608 0.755814
6 ADP 0.509615 0.785714
7 PAP 0.5 0.795181
8 2A5 0.490741 0.747126
9 ATR 0.486239 0.804878
10 CUU 0.481481 0.785714
11 7D4 0.472222 0.755814
12 GGZ 0.469565 0.733333
13 HEJ 0.46789 0.785714
14 ATP 0.46789 0.785714
15 5FA 0.463636 0.785714
16 AQP 0.463636 0.785714
17 DAT 0.454545 0.755814
18 AP5 0.453704 0.785714
19 B4P 0.453704 0.785714
20 A2D 0.45283 0.785714
21 6YZ 0.452174 0.767442
22 ACQ 0.451327 0.767442
23 BA3 0.444444 0.785714
24 ACP 0.441441 0.767442
25 3AT 0.438596 0.785714
26 ANP 0.438596 0.809524
27 APR 0.4375 0.785714
28 AR6 0.4375 0.785714
29 7D5 0.436893 0.732558
30 AT4 0.436364 0.758621
31 AN2 0.436364 0.797619
32 AD9 0.433628 0.767442
33 M33 0.432432 0.755814
34 LQJ 0.432 0.785714
35 T99 0.426087 0.758621
36 TAT 0.426087 0.758621
37 PRX 0.424779 0.707865
38 A 0.424528 0.761905
39 AMP 0.424528 0.761905
40 A2R 0.423729 0.797619
41 PPS 0.422414 0.717391
42 AGS 0.421053 0.75
43 ADX 0.419643 0.698925
44 ATF 0.418803 0.758621
45 DTP 0.413793 0.755814
46 APC 0.412281 0.758621
47 HQG 0.411765 0.797619
48 ADP MG 0.410714 0.761905
49 ADP BEF 0.410714 0.761905
50 A22 0.408333 0.797619
51 25L 0.408 0.797619
52 AMP MG 0.407407 0.75
53 CA0 0.40708 0.767442
54 OAD 0.406504 0.767442
55 A3P 0.405405 0.783133
56 A2P 0.405405 0.792683
57 50T 0.403509 0.755814
58 KG4 0.403509 0.767442
59 SRP 0.403361 0.738636
60 DDS 0.401709 0.77381
61 ADQ 0.401639 0.788235
62 3OD 0.4 0.767442
63 BIS 0.4 0.741573
64 45A 0.4 0.724138
65 ABM 0.4 0.724138
Similar Ligands (3D)
Ligand no: 1; Ligand: 12D; 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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