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 (2D)
Ligand no: 1; Ligand: TM1; Similar ligands found: 78
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 AMP 0.489583 0.771084
7 A 0.489583 0.771084
8 A2P 0.465347 0.802469
9 A3P 0.465347 0.792683
10 7D3 0.455446 0.744186
11 GGZ 0.45045 0.722222
12 ANZ 0.45 0.77907
13 ADP 0.446602 0.77381
14 AMP MG 0.44 0.759036
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 45A 0.431373 0.732558
20 V3L 0.431193 0.795181
21 J4G 0.431034 0.758621
22 2A5 0.429907 0.735632
23 PPS 0.427273 0.706522
24 ATR 0.425926 0.792683
25 SRA 0.425743 0.735632
26 OVE 0.425743 0.744186
27 AU1 0.424528 0.797619
28 ADX 0.424528 0.688172
29 7D4 0.424528 0.744186
30 AP2 0.423077 0.747126
31 BA3 0.423077 0.77381
32 A12 0.423077 0.747126
33 DA 0.421569 0.741176
34 D5M 0.421569 0.741176
35 KG4 0.420561 0.755814
36 ATP 0.420561 0.77381
37 ACP 0.420561 0.755814
38 HEJ 0.420561 0.77381
39 3AM 0.42 0.759036
40 AP5 0.419048 0.77381
41 B4P 0.419048 0.77381
42 ACQ 0.418182 0.755814
43 ANP 0.418182 0.797619
44 PRX 0.416667 0.715909
45 5FA 0.416667 0.77381
46 AQP 0.416667 0.77381
47 APC 0.416667 0.747126
48 ADP BEF 0.415094 0.771084
49 AN2 0.415094 0.785714
50 AT4 0.415094 0.747126
51 ADP MG 0.415094 0.771084
52 V2G 0.414414 0.761364
53 LQJ 0.413223 0.795181
54 APC MG 0.412844 0.752941
55 ATP MG 0.412844 0.771084
56 ADP PO3 0.412844 0.771084
57 AD9 0.412844 0.755814
58 CA0 0.411215 0.755814
59 M33 0.411215 0.744186
60 BEF ADP 0.409091 0.752941
61 25A 0.408696 0.795181
62 50T 0.407407 0.744186
63 CUU 0.407407 0.77381
64 6YZ 0.40708 0.755814
65 GAP 0.405405 0.755814
66 TAT 0.405405 0.747126
67 T99 0.405405 0.747126
68 ZZB 0.40458 0.736264
69 KL2 0.40404 0.746988
70 AR6 0.40367 0.77381
71 APR 0.40367 0.77381
72 ACK 0.401961 0.765432
73 QQY 0.401961 0.729412
74 38Y 0.401515 0.709677
75 MAP 0.4 0.77907
76 ADV 0.4 0.747126
77 RBY 0.4 0.747126
78 AGS 0.4 0.738636
Similar Ligands (3D)
Ligand no: 1; Ligand: TM1; 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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