Receptor
PDB id Resolution Class Description Source Keywords
4C0R 1.55 Å NON-ENZYME: BINDING MOLECULAR AND STRUCTURAL BASIS OF GLUTATHIONE IMPORT IN GRAM-POSITIVE BACTERIA VIA GSHT AND THE CYSTINE ABC I MPORTER TCYBC OF STREPTOCOCCUS MUTANS. STREPTOCOCCUS MUTANS TRANSPORT PROTEIN
Ref.: MOLECULAR AND STRUCTURAL BASIS OF GLUTATHIONE IMPOR GRAM-POSITIVE BACTERIA VIA GSHT AND THE CYSTINE ABC IMPORTER TCYBC OF STREPTOCOCCUS MUTANS. MOL.MICROBIOL. V. 89 288 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:1257;
A:1252;
B:1250;
A:1263;
A:1240;
A:1254;
B:1259;
A:1265;
B:1248;
B:1241;
B:1255;
A:1267;
A:1249;
B:1246;
A:1253;
A:1266;
A:1244;
A:1241;
B:1254;
B:1252;
A:1243;
A:1250;
A:1247;
A:1251;
B:1243;
B:1258;
B:1251;
B:1247;
B:1249;
A:1255;
B:1244;
B:1245;
B:1242;
A:1246;
B:1256;
A:1245;
B:1257;
A:1242;
A:1248;
A:1256;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
CL A:1259;
A:1262;
A:1258;
A:1261;
A:1260;
B:1253;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GDS A:500;
B:500;
Valid;
Valid;
none;
none;
Kd = 12.2 uM
612.631 C20 H32 N6 O12 S2 C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4C0R 1.55 Å NON-ENZYME: BINDING MOLECULAR AND STRUCTURAL BASIS OF GLUTATHIONE IMPORT IN GRAM-POSITIVE BACTERIA VIA GSHT AND THE CYSTINE ABC I MPORTER TCYBC OF STREPTOCOCCUS MUTANS. STREPTOCOCCUS MUTANS TRANSPORT PROTEIN
Ref.: MOLECULAR AND STRUCTURAL BASIS OF GLUTATHIONE IMPOR GRAM-POSITIVE BACTERIA VIA GSHT AND THE CYSTINE ABC IMPORTER TCYBC OF STREPTOCOCCUS MUTANS. MOL.MICROBIOL. V. 89 288 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 4C0R Kd = 12.2 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 4C0R Kd = 12.2 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 4C0R Kd = 12.2 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GDS; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 GDS 1 1
2 GS8 0.777778 0.791667
3 GSM 0.763636 0.782609
4 AHE 0.75 0.8
5 HGD 0.736842 0.909091
6 TGG 0.677419 0.883721
7 GSH 0.672727 0.837209
8 GTS 0.627119 0.661017
9 GSF 0.616667 0.722222
10 0HH 0.608696 0.77551
11 GSB 0.608696 0.782609
12 TS4 0.605634 0.913043
13 GSO 0.6 0.765957
14 GBI 0.581081 0.705882
15 GTB 0.567568 0.633333
16 GPR 0.558442 0.654545
17 GPS 0.558442 0.654545
18 GTD 0.552632 0.603175
19 L9X 0.552632 0.622951
20 ESG 0.552632 0.622951
21 1R4 0.545455 0.622951
22 BOB 0.545455 0.745098
23 BWS 0.542373 0.772727
24 48T 0.531646 0.72
25 GVX 0.525 0.755102
26 HGS 0.516129 0.863636
27 GNB 0.512195 0.603175
28 RGS 0.507937 0.893617
29 HCG 0.507937 0.860465
30 LZ6 0.482759 0.690909
31 3GC 0.482143 0.767442
32 GTX 0.459459 0.76
33 GSN 0.449275 0.730769
34 LTX 0.4375 0.745098
35 0HG 0.435897 0.692308
36 TS5 0.423077 0.826087
37 GCG 0.421053 0.847826
38 GAZ 0.420455 0.62069
39 GBX 0.415842 0.631579
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4C0R; Ligand: GDS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4c0r.bio3) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4C0R; Ligand: GDS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4c0r.bio3) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4C0R; Ligand: GDS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4c0r.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4C0R; Ligand: GDS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4c0r.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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