Receptor
PDB id Resolution Class Description Source Keywords
5D59 2.4 Å NON-ENZYME: OTHER IN MESO X-RAY CRYSTALLOGRAPHY STRUCTURE OF THE PEPTST-ALA-PH AT 100 K STREPTOCOCCUS THERMOPHILUS (STRAIN ATC/ LMG 18311) TRANSPORT PROTEIN
Ref.: IN MESO IN SITU SERIAL X-RAY CRYSTALLOGRAPHY OF SOL MEMBRANE PROTEINS AT CRYOGENIC TEMPERATURES. ACTA CRYSTALLOGR D STRUCT V. 72 93 2016 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
78M A:505;
A:519;
A:524;
A:508;
A:514;
A:506;
A:512;
A:507;
A:510;
A:522;
A:503;
A:518;
A:513;
A:509;
A:517;
A:515;
A:520;
A:504;
A:521;
A:511;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
314.46 C18 H34 O4 CCCCC...
PHE A:502;
Valid;
none;
submit data
165.189 C9 H11 N O2 c1ccc...
PE5 A:525;
A:526;
Invalid;
Invalid;
none;
none;
submit data
398.489 C18 H38 O9 CCOCC...
PO4 A:516;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
ALA PHE A:501;
Valid;
none;
submit data
236.271 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5D59 2.4 Å NON-ENZYME: OTHER IN MESO X-RAY CRYSTALLOGRAPHY STRUCTURE OF THE PEPTST-ALA-PH AT 100 K STREPTOCOCCUS THERMOPHILUS (STRAIN ATC/ LMG 18311) TRANSPORT PROTEIN
Ref.: IN MESO IN SITU SERIAL X-RAY CRYSTALLOGRAPHY OF SOL MEMBRANE PROTEINS AT CRYOGENIC TEMPERATURES. ACTA CRYSTALLOGR D STRUCT V. 72 93 2016 BIOL
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4D2C - ALA PHE n/a n/a
2 5D59 - PHE C9 H11 N O2 c1ccc(cc1)....
3 5D58 - ALA PHE n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4D2C - ALA PHE n/a n/a
2 5D59 - PHE C9 H11 N O2 c1ccc(cc1)....
3 5D58 - ALA PHE n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4D2C - ALA PHE n/a n/a
2 5D59 - PHE C9 H11 N O2 c1ccc(cc1)....
3 5D58 - ALA PHE n/a n/a
4 4IKZ - AFS C5 H13 N2 O4 P C[C@@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 78M; Similar ligands found: 46
No: Ligand ECFP6 Tc MDL keys Tc
1 78N 1 1
2 78M 1 1
3 OLC 0.9375 1
4 OLB 0.9375 1
5 MVC 0.897959 1
6 GYM 0.75 0.969697
7 NKP 0.639344 0.688889
8 1AG 0.631579 1
9 PGW 0.561644 0.733333
10 DR9 0.554054 0.733333
11 PGV 0.554054 0.733333
12 P6L 0.546667 0.733333
13 S12 0.541667 0.627451
14 OZ2 0.539474 0.733333
15 PGM 0.53125 0.727273
16 P3A 0.525641 0.733333
17 NKN 0.491803 0.666667
18 DGA 0.483333 0.828571
19 DDR 0.483333 0.828571
20 L2C 0.483333 0.828571
21 OLA 0.471698 0.617647
22 ELA 0.471698 0.617647
23 NER 0.471698 0.617647
24 MPG 0.467742 0.941176
25 L9Q 0.467532 0.603774
26 LOP 0.467532 0.603774
27 ZPE 0.455696 0.603774
28 VCA 0.444444 0.617647
29 PAM 0.444444 0.617647
30 TGL 0.440678 0.722222
31 1O2 0.440476 0.711111
32 B7N 0.439024 0.607843
33 LHG 0.438356 0.711111
34 PGT 0.438356 0.711111
35 3TF 0.435294 0.711111
36 LBR 0.432836 0.805556
37 PVC 0.430769 0.815789
38 2WA 0.41791 0.885714
39 2WM 0.41791 0.885714
40 3WM 0.41791 0.885714
41 RCL 0.415385 0.705882
42 AGA 0.407895 0.711111
43 GP7 0.406977 0.603774
44 G2A 0.403509 0.882353
45 2JT 0.403509 0.882353
46 1L2 0.402174 0.711111
Ligand no: 2; Ligand: PHE; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 PHE 1 1
2 DPN 1 1
3 NFA 0.657143 0.666667
4 PBF 0.577778 0.814815
5 TYR 0.564103 0.814815
6 DTY 0.564103 0.814815
7 0A9 0.560976 0.692308
8 PFF 0.55 0.814815
9 4BF 0.55 0.814815
10 PHI 0.55 0.814815
11 4AF 0.52381 0.846154
12 0A1 0.52381 0.733333
13 4CF 0.511628 0.88
14 ING 0.511628 0.666667
15 TFQ 0.5 0.785714
16 33S 0.488889 0.814815
17 NAL 0.44898 0.846154
18 DAH 0.444444 0.6875
19 E42 0.442308 0.733333
20 BP5 0.433962 0.6875
21 2LT 0.422222 0.647059
22 IYR 0.416667 0.666667
23 TIH 0.4 0.75
Ligand no: 3; Ligand: ALA PHE; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA PHE 1 1
2 ASP PHE 0.653846 0.806452
3 ALA GLU THR PHE 0.606061 0.65
4 GLY PHE 0.6 0.833333
5 ACE LEU PHE 0.586207 0.787879
6 ALA LEU ASP LEU PHE 0.580645 0.722222
7 PHE LEU 0.563636 0.866667
8 ALA PHE THR 0.55 0.714286
9 GLU THR LEU GLU ASP SER VAL PHE 0.521739 0.619048
10 LYS ALC LYS 0.5 0.657895
11 VAL TYR 0.482759 0.742857
12 ALA PHE THR SER 0.471429 0.625
13 THR ASN GLU PHE ALA PHE 0.461538 0.666667
14 ALA ALA PHE 0.459016 0.8
15 ALA LEU 0.44898 0.793103
16 ALA LYS 0.442308 0.676471
17 CYS VAL PHE MET 0.428571 0.619048
18 ACE GLN LEU ALA LEU PHE 0.425 0.666667
19 ALA DGL 0.423077 0.741935
20 THR LEU MET THR GLY GLN LEU GLY LEU PHE 0.421687 0.619048
21 ASP PHE SER ILE 0.421053 0.604651
22 SFK 0.416667 0.621622
23 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.414634 0.604651
24 LEU SER PRO ASP SER PHE LEU ASN ASP 0.414286 0.609756
25 OIR 0.409091 0.694444
26 GLU THR LEU LEU ASP LEU ASP PHE LEU GLU 0.402439 0.666667
27 ACE PHE 0.4 0.814815
28 LYS PHE LYS 0.4 0.621622
29 PHE LEU GLU LYS 0.4 0.634146
30 ASP PHE GLU GLU ILE 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5D59; Ligand: 78M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5d59.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5D59; Ligand: 78M; 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: 5d59.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5D59; Ligand: 78M; 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: 5d59.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5D59; Ligand: 78M; Similar sites found: 46
This union binding pocket(no: 4) in the query (biounit: 5d59.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3P9T TCL 0.02803 0.41634 None
2 4WG0 CHD 0.04555 0.41309 None
3 2WR1 NAG 0.02232 0.45359 1.24224
4 5VRH PLM 0.01738 0.43805 1.65631
5 3HP9 CF1 0.04392 0.42139 1.65975
6 2Z9I GLY ALA THR VAL 0.01275 0.44804 1.85185
7 3V78 ET 0.03205 0.40975 1.92308
8 4UBS DIF 0.02333 0.43623 2.03562
9 4D4U FUC GAL 0.03813 0.40639 2.22222
10 5DXE EST 0.01053 0.43088 2.29885
11 2QZO KN1 0.0189 0.40847 2.32558
12 1M2Z DEX 0.01965 0.40479 2.33463
13 4MG9 27K 0.008274 0.45353 2.35294
14 4MGA 27L 0.01145 0.45267 2.35294
15 4MGB XDH 0.01922 0.41115 2.35294
16 4MG7 27H 0.02051 0.40979 2.35294
17 3UUD EST 0.01107 0.42978 2.39044
18 3RY9 1CA 0.02008 0.41024 2.4
19 4E2J MOF 0.01878 0.40028 2.4
20 5UFS 1TA 0.01869 0.40037 2.41935
21 1TV5 N8E 0.00257 0.49476 2.48307
22 1N8V BDD 0.03666 0.40671 2.67857
23 1ELR ACE MET GLU GLU VAL ASP 0.03154 0.40368 3.05344
24 4MRP GSH 0.009834 0.43873 3.31263
25 1OW4 2AN 0.03652 0.4068 3.87597
26 2YJD YJD 0.01782 0.41597 4.16667
27 5HCN DAO 0.01819 0.43463 4.21456
28 1RL4 BL5 0.001976 0.48877 4.25532
29 4UCC ZKW 0.01814 0.4385 4.29185
30 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.02238 0.44376 4.55487
31 5UGW GSH 0.01298 0.42018 4.57143
32 2WH8 II2 0.03876 0.40545 5.08475
33 3N7S 3N7 0.02334 0.43775 5.21739
34 2QJY UQ2 0.04588 0.41225 5.34759
35 2Q1H AS4 0.02243 0.40494 5.6
36 4O4Z N2O 0.009832 0.46178 5.84416
37 5LX9 OLB 0.0232 0.41357 5.86319
38 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.01276 0.43863 6.96721
39 4LWU 20U 0.03862 0.40233 7.05882
40 3KP6 SAL 0.02993 0.42326 7.28477
41 2GBB CIT 0.04308 0.41379 8.33333
42 3ZCB ATP 0.02397 0.41285 8.58586
43 4I67 G G G RPC 0.04646 0.40465 9.1954
44 5LWY OLB 0.03242 0.4062 9.2437
45 1N13 AG2 0.02447 0.42962 11.5385
46 5OCA 9QZ 0.0001879 0.56369 12.6984
Pocket No.: 5; Query (leader) PDB : 5D59; Ligand: 78M; 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: 5d59.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5D59; Ligand: 78M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5d59.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5D59; Ligand: 78M; 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: 5d59.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5D59; Ligand: 78M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5d59.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 5D59; Ligand: 78M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 5d59.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 5D59; Ligand: 78M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 5d59.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 5D59; Ligand: 78M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 5d59.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 5D59; Ligand: 78M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 5d59.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 5D59; Ligand: PHE; Similar sites found: 3
This union binding pocket(no: 13) in the query (biounit: 5d59.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WAS COO 0.009191 0.43182 3.2967
2 4WAS NAP 0.02636 0.40864 3.2967
3 3DTU DXC 0.001626 0.45845 11.8321
Pocket No.: 14; Query (leader) PDB : 5D59; Ligand: 78M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 5d59.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 5D59; Ligand: 78M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 5d59.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 5D59; Ligand: 78M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 5d59.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 5D59; Ligand: 78M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 17) in the query (biounit: 5d59.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 18; Query (leader) PDB : 5D59; Ligand: 78M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 5d59.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 19; Query (leader) PDB : 5D59; Ligand: 78M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 19) in the query (biounit: 5d59.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 20; Query (leader) PDB : 5D59; Ligand: 78M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 20) in the query (biounit: 5d59.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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