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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: 66
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 PAP 0.439252 0.783133
15 2AM 0.438776 0.771084
16 A2D 0.431373 0.77381
17 ABM 0.431373 0.732558
18 V3L 0.431193 0.795181
19 2A5 0.429907 0.735632
20 PPS 0.427273 0.706522
21 ATR 0.425926 0.792683
22 SRA 0.425743 0.735632
23 OVE 0.425743 0.744186
24 ADX 0.424528 0.688172
25 7D4 0.424528 0.744186
26 AU1 0.424528 0.797619
27 A12 0.423077 0.747126
28 AP2 0.423077 0.747126
29 BA3 0.423077 0.77381
30 DA 0.421569 0.741176
31 D5M 0.421569 0.741176
32 ATP 0.420561 0.77381
33 ACP 0.420561 0.755814
34 HEJ 0.420561 0.77381
35 3AM 0.42 0.759036
36 AP5 0.419048 0.77381
37 B4P 0.419048 0.77381
38 ACQ 0.418182 0.755814
39 ANP 0.418182 0.797619
40 AQP 0.416667 0.77381
41 APC 0.416667 0.747126
42 PRX 0.416667 0.715909
43 5FA 0.416667 0.77381
44 AT4 0.415094 0.747126
45 AN2 0.415094 0.785714
46 AD9 0.412844 0.755814
47 ADP PO3 0.412844 0.771084
48 M33 0.411215 0.744186
49 CA0 0.411215 0.755814
50 25A 0.408696 0.795181
51 50T 0.407407 0.744186
52 6YZ 0.40708 0.755814
53 T99 0.405405 0.747126
54 TAT 0.405405 0.747126
55 GAP 0.405405 0.755814
56 ZZB 0.40458 0.736264
57 AR6 0.40367 0.77381
58 APR 0.40367 0.77381
59 ACK 0.401961 0.765432
60 QQY 0.401961 0.729412
61 38Y 0.401515 0.709677
62 MAP 0.4 0.77907
63 SAP 0.4 0.738636
64 RBY 0.4 0.747126
65 AGS 0.4 0.738636
66 ADV 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 with APoc: 51
This union binding pocket(no: 1) in the query (biounit: 3ar5.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZTD ALA GLY ALA GLY ALA 1.97628
2 4JGT PYR 2.34114
3 3QSB 743 2.73224
4 3P7G MAN 2.73973
5 5D9G GLU ASN LEU TYR PHE GLN 2.84553
6 5YBL AKG 2.86624
7 4IF4 BEF 2.88462
8 1F5F DHT 2.92683
9 5H9Y BGC BGC BGC BGC 2.92793
10 3W6X HZP 3.05677
11 1L5Y BEF 3.22581
12 5EHS 2JJ 3.35821
13 5EHS 5OY 3.35821
14 2ZUX RAM 3.89171
15 2FKA BEF 4.65116
16 5G48 1FL 4.81283
17 1RQL VSO 4.86891
18 5CC2 CKA 4.90566
19 5T8U LPA 5
20 3A16 PXO 5.09383
21 4FE2 AIR 5.09804
22 6DW2 HD4 5.09804
23 1ZNY GDP 5.31401
24 1OD3 BGC BGC 5.35714
25 1SDW IYT 5.41401
26 2I4O ATP 6.11354
27 3G1Z AMP 6.13497
28 1L7N ALF 6.16114
29 1L7N AF3 6.16114
30 1L7P SEP 6.16114
31 1RJW ETF 6.19469
32 1M2Z BOG 6.22568
33 2GQS C2R 6.32911
34 2P69 PLP 6.53595
35 5YJS SAL 6.66667
36 5W3X ACO 7.5
37 1QH9 LAC 7.75862
38 3FGZ BEF 7.8125
39 2YN4 39J 8.05085
40 6BR7 BEF 8.27068
41 2VDF OCT 8.3004
42 2D3Y DU 9.58904
43 1I1Q TRP 9.89583
44 4AP9 1PS 9.95025
45 2RBK VN4 9.96169
46 1TE2 PGA 10.177
47 5T85 44G 12.2699
48 1MFI FHC 12.2807
49 2HJ4 PNZ 13.3333
50 3L8G GMB 16.0428
51 3A1C ACP 30.3136
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