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 199 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 166 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 141 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: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 TRP 1 1
2 DTR 1 1
3 LTN 0.765957 0.777778
4 3IL 0.666667 0.75
5 4Z9 0.666667 0.75
6 TR7 0.666667 0.833333
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 0.484375 0.636364
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 0.43662 0.644444
23 78U 0.42623 0.794118
24 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.424658 0.627907
25 0ZN 0.421687 0.673913
26 4OG 0.416667 0.8
27 ASP TRP ASN 0.415584 0.673913
28 GLU ASP ASN ASP TRP ASN 0.415584 0.673913
29 LSW 0.411765 0.680851
30 X95 0.411765 0.680851
31 LYS TRP LYS 0.402597 0.638298
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4US3; Ligand: TRP; Similar sites found: 13
This union binding pocket(no: 1) in the query (biounit: 4us3.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YKJ PHB 0.01751 0.42634 2.53807
2 1YKJ FAD 0.01751 0.42634 2.53807
3 4QAR ADE 0.00751 0.40769 3.07692
4 5A89 FMN 0.015 0.41637 3.20513
5 3B6C SDN 0.003388 0.44279 3.73626
6 5AZC PGT 0.02261 0.4279 3.95604
7 4TM3 FAD 0.04248 0.40961 4.51467
8 1D8C GLV 0.03102 0.40103 4.83517
9 1J78 OLA 0.02561 0.41386 5.05494
10 1PN0 IPH 0.02887 0.40735 5.49451
11 1PN0 FAD 0.03235 0.40415 5.49451
12 3EGI ADP 0.01392 0.41169 6.31068
13 1LCP PLU 0.004594 0.40068 6.81319
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