Receptor
PDB id Resolution Class Description Source Keywords
4RJD 2 Å NON-ENZYME: OTHER TFP BOUND IN ALTERNATE ORIENTATIONS TO CALCIUM-SATURATED CAL DOMAINS RATTUS NORVEGICUS ANTI-PSYCHOTIC ANTAGONIST CA2+ BINDING CENTRAL NERVOUS SYTRIFLUOROMETHYL PROMISCUOUS BINDING TFP-BINDING CALCIUM-PROTEIN
Ref.: OPPOSING ORIENTATIONS OF THE ANTI-PSYCHOTIC DRUG TRIFLUOPERAZINE SELECTED BY ALTERNATE CONFORMATIONS IN CALMODULIN. PROTEINS V. 83 989 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:202;
B:201;
A:202;
A:201;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL B:206;
A:206;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
TFP B:203;
A:204;
B:204;
A:203;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
407.496 C21 H24 F3 N3 S CN1CC...
1PE A:205;
Invalid;
none;
submit data
238.278 C10 H22 O6 C(COC...
SCN B:205;
Invalid;
none;
submit data
58.082 C N S C(#N)...
OXL A:207;
Invalid;
none;
submit data
88.019 C2 O4 C(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RJD 2 Å NON-ENZYME: OTHER TFP BOUND IN ALTERNATE ORIENTATIONS TO CALCIUM-SATURATED CAL DOMAINS RATTUS NORVEGICUS ANTI-PSYCHOTIC ANTAGONIST CA2+ BINDING CENTRAL NERVOUS SYTRIFLUOROMETHYL PROMISCUOUS BINDING TFP-BINDING CALCIUM-PROTEIN
Ref.: OPPOSING ORIENTATIONS OF THE ANTI-PSYCHOTIC DRUG TRIFLUOPERAZINE SELECTED BY ALTERNATE CONFORMATIONS IN CALMODULIN. PROTEINS V. 83 989 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4RJD - TFP C21 H24 F3 N3 S CN1CCN(CC1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4RJD - TFP C21 H24 F3 N3 S CN1CCN(CC1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4RJD - TFP C21 H24 F3 N3 S CN1CCN(CC1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TFP; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TFP 1 1
2 Z80 0.409639 0.796296
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RJD; Ligand: TFP; Similar sites found: 69
This union binding pocket(no: 1) in the query (biounit: 4rjd.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3NMV PYV 0.0005512 0.48811 None
2 3KDJ A8S 0.001481 0.46827 None
3 3JRS A8S 0.002932 0.44782 None
4 1PZL MYR 0.002987 0.4477 None
5 1NNU NAD 0.02572 0.44691 None
6 3FS1 MYR 0.003599 0.43995 None
7 4MG7 27H 0.007814 0.42488 None
8 5HYR EST 0.007139 0.42363 None
9 3KFC 61X 0.01856 0.42012 None
10 1FBY REA 0.01869 0.41712 None
11 5DXE EST 0.009482 0.41692 None
12 4QJR PIZ 0.01919 0.41661 None
13 3UUD EST 0.00946 0.41657 None
14 5UNJ RJW 0.01024 0.41577 None
15 2QA8 GEN 0.008773 0.41539 None
16 1YUC EPH 0.022 0.41479 None
17 1YOK P6L 0.04087 0.40905 None
18 1FM9 9CR 0.02067 0.40882 None
19 2XFH CL6 0.0373 0.40745 None
20 1RDT L79 0.02303 0.40478 None
21 1PZ4 PLM 0.02014 0.40346 None
22 2OKL BB2 0.02457 0.40126 None
23 3DSK T25 0.01612 0.40096 None
24 4QOM PYG 0.02211 0.40464 3.0303
25 4YBN FAD 0.03699 0.40316 3.0303
26 3K3K A8S 0.002637 0.456 4.54545
27 5BO9 SIA GAL NGS 0.03716 0.41223 4.54545
28 5ECP MET 0.04454 0.40694 4.54545
29 5ECP JAA 0.04454 0.40694 4.54545
30 3OLL EST 0.01675 0.40592 4.54545
31 1OE0 TTP 0.03194 0.40587 4.54545
32 4YZC STU 0.0448 0.40485 4.54545
33 4CYI ATP 0.02201 0.40202 4.54545
34 5W2I I3P 0.02507 0.40195 4.54545
35 5W2I ADP 0.02507 0.40195 4.54545
36 1MDC PLM 0.02926 0.40165 4.54545
37 4R5M 4NO 0.02913 0.41422 6.06061
38 4R5M NAP 0.02685 0.41391 6.06061
39 5L7G 6QE 0.004683 0.44349 7.57576
40 2A3I C0R 0.01116 0.42415 7.57576
41 1U08 PLP 0.01444 0.405 7.57576
42 1GQG DCD 0.02678 0.40282 7.57576
43 4R81 FMN 0.004784 0.44848 9.09091
44 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.04315 0.41825 9.09091
45 4LOK 1YD 0.03123 0.41499 9.09091
46 3LDW IPE 0.02265 0.41312 9.09091
47 3FAL REA 0.002515 0.44725 10.6061
48 3DRW AMP 0.002388 0.44705 10.6061
49 5L13 6ZE 0.03248 0.42284 10.6061
50 1YS4 NAP 0.01289 0.42279 10.6061
51 1N4H REA 0.02914 0.40432 10.6061
52 5DEY 59T 0.01556 0.43528 12.1212
53 2Q1H AS4 0.01314 0.41318 12.1212
54 4EIL NDP 0.04271 0.40383 12.1212
55 4P6X HCY 0.007034 0.4313 13.6364
56 1XAP TTB 0.009522 0.42374 13.6364
57 3DR4 G4M 0.03638 0.41118 13.6364
58 1CM8 ANP 0.01843 0.40814 13.6364
59 4C2V YJA 0.00428 0.4569 15.1515
60 3BQD DAY 0.006708 0.43384 15.1515
61 5G5W R8C 0.02289 0.41053 15.1515
62 3V49 PK0 0.03304 0.40461 15.1515
63 4G2R H1L 0.01742 0.40561 16.6667
64 4O4K 2PK 0.02152 0.41266 21.2121
65 4ITH RCM 0.0263 0.40196 21.2121
66 4OPC FDA 0.02173 0.45784 24.2424
67 4DS8 A8S 0.003718 0.43902 24.2424
68 3OJI PYV 0.01882 0.40628 31.8182
69 4K2G 1OQ 0.005336 0.45744 42.4242
Pocket No.: 2; Query (leader) PDB : 4RJD; Ligand: TFP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4rjd.bio2) has 2 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4RJD; Ligand: TFP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4rjd.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4RJD; Ligand: TFP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4rjd.bio1) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4RJD; Ligand: TFP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4rjd.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4RJD; Ligand: TFP; Similar sites found: 24
This union binding pocket(no: 6) in the query (biounit: 4rjd.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2AQX ATP 0.004649 0.44159 None
2 4ZOM 4Q3 0.02257 0.42485 None
3 1OLM VTQ 0.01861 0.41794 None
4 2WYA HMG 0.02984 0.41193 None
5 1ZDT PEF 0.02275 0.41057 None
6 2EFX NFA 0.01115 0.41026 None
7 4TUZ 36J 0.01969 0.4021 None
8 4MGB XDH 0.02256 0.40101 None
9 3I54 CMP 0.02121 0.40047 None
10 2QZO KN1 0.0252 0.40036 None
11 3E8N VRA 0.04978 0.41026 4.54545
12 3E8N ATP 0.04978 0.41026 4.54545
13 1Z8O DEB 0.0246 0.41152 6.06061
14 2OGA PGU 0.02785 0.40146 6.06061
15 2NVA PL2 0.0381 0.4001 9.09091
16 3H78 BE2 0.0432 0.40094 10.6061
17 2GZ3 NAP 0.04759 0.4041 12.1212
18 2FOI JPA 0.01201 0.40632 13.6364
19 4LSJ LSJ 0.007188 0.43185 15.1515
20 1YDK GTX 0.0331 0.40593 16.6667
21 3BEJ MUF 0.00823 0.43052 25.7576
22 3RUU 37G 0.02848 0.40943 25.7576
23 4EKQ NPO 0.01385 0.40324 27.2727
24 3GN8 DEX 0.02355 0.4036 28.7879
Pocket No.: 7; Query (leader) PDB : 4RJD; Ligand: TFP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4rjd.bio3) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4RJD; Ligand: TFP; Similar sites found: 67
This union binding pocket(no: 8) in the query (biounit: 4rjd.bio3) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OAR 2S0 0.006052 0.4391 None
2 1SR7 MOF 0.01432 0.43607 None
3 3UUA 0CZ 0.006356 0.42389 None
4 2ZCQ B65 0.03265 0.42224 None
5 2GTE VA 0.01831 0.4115 None
6 2P8U COA 0.02177 0.40979 None
7 4JGP PYR 0.01195 0.4066 None
8 4RVU NDP 0.04389 0.40528 None
9 4MG8 27J 0.01242 0.40412 None
10 2WTX VDO 0.0433 0.40241 None
11 2WTX UDP 0.04171 0.40241 None
12 4ZOW CLM 0.02598 0.40224 None
13 5NTW 98N 0.03356 0.40213 None
14 2BJ4 OHT 0.01606 0.40197 None
15 1YP0 PEF 0.02177 0.40191 None
16 5GIC DLC 0.03718 0.40124 None
17 1WW5 SGA BGC 0.01204 0.40024 None
18 2PT9 S4M 0.005862 0.44317 0.623053
19 2PT9 2MH 0.008485 0.44054 0.623053
20 5ISY NAD 0.002771 0.44445 4.54545
21 5FBN 5WF 0.03456 0.41241 4.54545
22 1U3R 338 0.01434 0.40823 4.54545
23 3H4T UDP 0.0265 0.40271 4.54545
24 2ZRU FMN 0.03977 0.41173 6.06061
25 2FLI DX5 0.02739 0.40311 6.06061
26 3NUG NAD 0.03777 0.40292 6.06061
27 4M52 M52 0.0101 0.42177 9.09091
28 2O3Z AI7 0.04324 0.40907 9.09091
29 1FFU CDP 0.03425 0.40806 9.09091
30 4QGE 35O 0.01384 0.40529 9.09091
31 2V6G NAP 0.04422 0.40358 9.09091
32 2XMI FLC 0.02127 0.40081 9.09091
33 5I96 69Q 0.008124 0.44081 10.6061
34 4QMN DB8 0.01237 0.43799 10.6061
35 1VPE 3PG 0.01041 0.40976 10.6061
36 2R5N RP5 0.03985 0.40685 10.6061
37 3NUB UD0 0.03128 0.40482 10.6061
38 3UA1 08Y 0.0411 0.41915 12.1212
39 2QZZ EMF 0.02759 0.41622 12.1212
40 1Y0G 8PP 0.0448 0.40577 12.1212
41 1G2N EPH 0.02861 0.40015 12.1212
42 3MJY FMN 0.02265 0.42496 13.6364
43 3MJY IJZ 0.02265 0.42496 13.6364
44 2LBD REA 0.0105 0.41959 13.6364
45 3HRD MCN 0.02102 0.42122 15.1515
46 2AX9 BHM 0.03104 0.42065 15.1515
47 1IOW PHY 0.01912 0.41888 15.1515
48 1IOW ADP 0.01912 0.41888 15.1515
49 5W71 PLP 0.01204 0.41239 15.1515
50 5W71 9YM 0.03504 0.41239 15.1515
51 3ET1 ET1 0.01781 0.40374 15.1515
52 5EYK 5U5 0.04064 0.40116 15.1515
53 1SC6 NAD 0.03126 0.41217 16.6667
54 4YWV SSN 0.03109 0.40633 16.6667
55 5N87 N66 0.04593 0.40188 16.6667
56 4IA6 EIC 0.005528 0.42173 18.1818
57 4LCN GNG 0.01268 0.40971 18.1818
58 3TCG LYS GLY GLU 0.01021 0.42583 19.697
59 2ZB4 NAP 0.03746 0.41785 22.7273
60 2ZB4 5OP 0.03882 0.41785 22.7273
61 2B9F ADP 0.02019 0.40841 24.2424
62 2B9H ADP 0.02799 0.40128 24.2424
63 1N20 3AG 0.02055 0.41506 25.7576
64 4OIV XX9 0.04168 0.40918 25.7576
65 5JO1 6LM 0.003756 0.44364 31.8182
66 1T3Q MCN 0.03278 0.41081 39.3939
67 2VC7 HT5 0.01721 0.41722 46.9697
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