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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 HEJ 0.46789 0.785714
13 ATP 0.46789 0.785714
14 5FA 0.463636 0.785714
15 AQP 0.463636 0.785714
16 DAT 0.454545 0.755814
17 AP5 0.453704 0.785714
18 B4P 0.453704 0.785714
19 A2D 0.45283 0.785714
20 6YZ 0.452174 0.767442
21 ACQ 0.451327 0.767442
22 BA3 0.444444 0.785714
23 ACP 0.441441 0.767442
24 ANP 0.438596 0.809524
25 3AT 0.438596 0.785714
26 AR6 0.4375 0.785714
27 APR 0.4375 0.785714
28 7D5 0.436893 0.732558
29 AT4 0.436364 0.758621
30 AN2 0.436364 0.797619
31 AD9 0.433628 0.767442
32 M33 0.432432 0.755814
33 TAT 0.426087 0.758621
34 T99 0.426087 0.758621
35 PRX 0.424779 0.707865
36 A 0.424528 0.761905
37 AMP 0.424528 0.761905
38 A2R 0.423729 0.797619
39 PPS 0.422414 0.717391
40 SAP 0.421053 0.75
41 AGS 0.421053 0.75
42 ADX 0.419643 0.698925
43 ATF 0.418803 0.758621
44 DTP 0.413793 0.755814
45 APC 0.412281 0.758621
46 A22 0.408333 0.797619
47 25L 0.408 0.797619
48 CA0 0.40708 0.767442
49 OAD 0.406504 0.767442
50 A2P 0.405405 0.792683
51 A3P 0.405405 0.783133
52 50T 0.403509 0.755814
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 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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