Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
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...
TM1 A:1002;
Valid;
none;
Kd = 7.62 nM
558.31 C16 H15 N8 O13 P c1nc(...
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: TM1; Similar ligands found: 68
No: Ligand ECFP6 Tc MDL keys Tc
1 TM1 1 1
2 128 0.648148 0.975309
3 12D 0.585586 0.9875
4 7D5 0.505376 0.741176
5 AV2 0.490566 0.795181
6 A 0.489583 0.771084
7 AMP 0.489583 0.771084
8 A3P 0.465347 0.792683
9 A2P 0.465347 0.802469
10 7D3 0.455446 0.744186
11 GGZ 0.45045 0.722222
12 AMP MG 0.45 0.732558
13 ANZ 0.45 0.77907
14 ADP 0.446602 0.77381
15 PAP 0.439252 0.783133
16 2AM 0.438776 0.771084
17 A2D 0.431373 0.77381
18 ABM 0.431373 0.732558
19 V3L 0.431193 0.795181
20 2A5 0.429907 0.735632
21 PPS 0.427273 0.706522
22 ATR 0.425926 0.792683
23 SRA 0.425743 0.735632
24 OVE 0.425743 0.744186
25 ADX 0.424528 0.688172
26 AU1 0.424528 0.797619
27 7D4 0.424528 0.744186
28 ADP MG 0.424528 0.744186
29 A12 0.423077 0.747126
30 BA3 0.423077 0.77381
31 AP2 0.423077 0.747126
32 ATP MG 0.422018 0.744186
33 DA 0.421569 0.741176
34 D5M 0.421569 0.741176
35 ATP 0.420561 0.77381
36 ACP 0.420561 0.755814
37 3AM 0.42 0.759036
38 B4P 0.419048 0.77381
39 AP5 0.419048 0.77381
40 ACQ 0.418182 0.755814
41 ANP 0.418182 0.797619
42 5FA 0.416667 0.77381
43 PRX 0.416667 0.715909
44 AQP 0.416667 0.77381
45 APC 0.416667 0.747126
46 AN2 0.415094 0.785714
47 AD9 0.412844 0.755814
48 ADP PO3 0.412844 0.771084
49 CA0 0.411215 0.755814
50 M33 0.411215 0.744186
51 25A 0.408696 0.795181
52 50T 0.407407 0.744186
53 ADP BEF 0.407407 0.727273
54 BEF ADP 0.407407 0.727273
55 ANP MG 0.40708 0.77907
56 TAT 0.405405 0.747126
57 GAP 0.405405 0.755814
58 ZZB 0.40458 0.736264
59 APR 0.40367 0.77381
60 AR6 0.40367 0.77381
61 ACK 0.401961 0.765432
62 QQY 0.401961 0.729412
63 38Y 0.401515 0.709677
64 SAP 0.4 0.738636
65 AGS 0.4 0.738636
66 ADV 0.4 0.747126
67 MAP 0.4 0.77907
68 RBY 0.4 0.747126
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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