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Receptor
PDB id Resolution Class Description Source Keywords
4us3 2.1 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF THE BACTERIAL NSS MEMBER MHST IN AN OCCLUDED INWARD-FACING STATE BACILLUS HALODURANS TRANSPORT PROTEIN NEUROTRANSMITTER NEUROTRANSMITTER SODIUMSYMPORTER FAMILY LEUT FOLD AMINO ACID TRANSPORTER SECONDTRANSPORTER MEMBRANE PROTEIN
Ref.: A MECHANISM FOR INTRACELLULAR RELEASE OF NA+ BY NEUROTRANSMITTER/SODIUM SYMPORTERS NAT.STRUCT.MOL.BIOL. V. 21 1006 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BNG A:1451;
A:1450;
A:1449;
A:1458;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
306.395 C15 H30 O6 CCCCC...
NA A:701;
A:702;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
TRP A:601;
Valid;
none;
Kd = 4.8 uM
204.225 C11 H12 N2 O2 c1ccc...
LMU A:1454;
A:1452;
A:1457;
A:1453;
A:1456;
A:1455;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
510.615 C24 H46 O11 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4US3 2.1 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF THE BACTERIAL NSS MEMBER MHST IN AN OCCLUDED INWARD-FACING STATE BACILLUS HALODURANS TRANSPORT PROTEIN NEUROTRANSMITTER NEUROTRANSMITTER SODIUMSYMPORTER FAMILY LEUT FOLD AMINO ACID TRANSPORTER SECONDTRANSPORTER MEMBRANE PROTEIN
Ref.: A MECHANISM FOR INTRACELLULAR RELEASE OF NA+ BY NEUROTRANSMITTER/SODIUM SYMPORTERS NAT.STRUCT.MOL.BIOL. V. 21 1006 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4US3 Kd = 4.8 uM TRP C11 H12 N2 O2 c1ccc2c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 175 families.
1 4US3 Kd = 4.8 uM TRP C11 H12 N2 O2 c1ccc2c(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 149 families.
1 4US3 Kd = 4.8 uM TRP C11 H12 N2 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TRP; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 DTR 1 1
2 TRP 1 1
3 LTN 0.765957 0.777778
4 TR7 0.666667 0.833333
5 3IL 0.666667 0.75
6 4Z9 0.666667 0.75
7 FT6 0.561404 0.888889
8 IAC 0.538462 0.787879
9 TSR 0.529412 0.722222
10 IOP 0.518519 0.764706
11 R59 0.515152 0.72093
12 R38 0.515152 0.72093
13 3IB 0.491228 0.742857
14 ITW 0.491228 0.694444
15 IAD 0.484375 0.738095
16 TRP GLY 0.476923 0.704545
17 TSS 0.471698 0.666667
18 CTE 0.467742 0.888889
19 DTE 0.467742 0.888889
20 IAV 0.461538 0.738095
21 IAG 0.459016 0.738095
22 LYS TRP 0.432432 0.673913
23 78U 0.42623 0.794118
24 0ZN 0.421687 0.673913
25 4OG 0.416667 0.8
26 X95 0.411765 0.680851
27 LSW 0.411765 0.680851
28 ASP TRP ASN 0.405063 0.673913
29 GLU ASP ASN ASP TRP ASN 0.405063 0.673913
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4US3; Ligand: TRP; Similar sites found with APoc: 47
This union binding pocket(no: 1) in the query (biounit: 4us3.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4WBD CIT 1.31868
2 4RJK TDL 1.53846
3 4RJK TPP 1.53846
4 2C6Q NDP 1.7094
5 2OWZ CIT 1.80723
6 3HQP OXL 1.97802
7 3WW2 SF9 2.34375
8 1YKJ PHB 2.53807
9 1YKJ FAD 2.53807
10 5J5Z FAD 2.63736
11 5ZI9 FLC 2.69231
12 4QAR ADE 3.07692
13 4L80 OXL 3.16092
14 5A89 FMN 3.20513
15 4NFE BEN 3.37553
16 5W7B MYR 3.51648
17 5U5G 7VD 3.51648
18 1RM6 PCD 3.7037
19 3B6C SDN 3.73626
20 1IZC PYR 3.83481
21 5AZC PGT 3.95604
22 5URY PAM 4.10959
23 1GZ4 FUM 4.17582
24 5E70 RCD 4.3956
25 4TM3 FAD 4.51467
26 1D8C GLV 4.83517
27 6CI9 F3V 5.01931
28 5NTP 98E 5.04202
29 1J78 OLA 5.05494
30 1LDN NAD 5.37975
31 1PN0 FAD 5.49451
32 1PN0 IPH 5.49451
33 5YRI GLC GLC 5.6338
34 5YRF GLC GLC 5.6338
35 3EGI ADP 6.31068
36 5ZYN SIN 6.58174
37 1LAN LEU 6.81319
38 3K0T BGC 6.99301
39 2VWT PYR 7.11611
40 1SQL GUN 7.53425
41 1PS6 4TP 7.91209
42 5C2N NAG 10.4167
43 5J32 IPM 10.67
44 4NTO 1PW 11.1111
45 6F9G PUT 11.215
46 6C74 PC 15.3153
47 5HWK BEZ 21.6667
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