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
Ligand no: 1; Ligand: 12D; Similar ligands found: 58
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 7D4 0.472222 0.755814
11 GGZ 0.469565 0.733333
12 ATP 0.46789 0.785714
13 AQP 0.463636 0.785714
14 5FA 0.463636 0.785714
15 DAT 0.454545 0.755814
16 B4P 0.453704 0.785714
17 AP5 0.453704 0.785714
18 A2D 0.45283 0.785714
19 ACQ 0.451327 0.767442
20 BA3 0.444444 0.785714
21 ACP 0.441441 0.767442
22 ANP 0.438596 0.809524
23 3AT 0.438596 0.785714
24 AR6 0.4375 0.785714
25 APR 0.4375 0.785714
26 7D5 0.436893 0.732558
27 AN2 0.436364 0.797619
28 AD9 0.433628 0.767442
29 M33 0.432432 0.755814
30 TAT 0.426087 0.758621
31 PRX 0.424779 0.707865
32 A 0.424528 0.761905
33 AMP 0.424528 0.761905
34 A2R 0.423729 0.797619
35 PPS 0.422414 0.717391
36 SAP 0.421053 0.75
37 AGS 0.421053 0.75
38 ADX 0.419643 0.698925
39 ATF 0.418803 0.758621
40 DTP 0.413793 0.755814
41 APC 0.412281 0.758621
42 A22 0.408333 0.797619
43 25L 0.408 0.797619
44 CA0 0.40708 0.767442
45 ADP MG 0.40708 0.735632
46 OAD 0.406504 0.767442
47 A3P 0.405405 0.783133
48 A2P 0.405405 0.792683
49 AMP MG 0.40367 0.724138
50 ADP BEF 0.403509 0.719101
51 50T 0.403509 0.755814
52 BEF ADP 0.403509 0.719101
53 SRP 0.403361 0.738636
54 DDS 0.401709 0.77381
55 ADQ 0.401639 0.788235
56 3OD 0.4 0.767442
57 ABM 0.4 0.724138
58 BIS 0.4 0.741573
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AR5; Ligand: TM1; Similar sites found: 12
This union binding pocket(no: 1) in the query (biounit: 3ar5.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4ZTD ALA GLY ALA GLY ALA 0.008534 0.44045 1.97628
2 4JGT PYR 0.0453 0.40207 2.34114
3 3P7G MAN 0.007476 0.44843 2.73973
4 5D9G GLU ASN LEU TYR PHE GLN 0.01223 0.43053 2.84553
5 1RQL VSO 0.007315 0.43771 4.86891
6 1L7P SEP 0.0182 0.42145 6.16114
7 1M2Z BOG 0.01464 0.42827 6.22568
8 2P69 PLP 0.002066 0.47869 6.53595
9 5W3X ACO 0.03808 0.40916 7.5
10 1I1Q TRP 0.02292 0.41618 9.89583
11 4AP9 1PS 0.04026 0.40675 9.95025
12 3A1C ACP 0.00003236 0.42799 30.3136
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