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 473 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 355 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 272 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 GPS 0.558442 0.654545
17 GPR 0.558442 0.654545
18 ESG 0.552632 0.622951
19 GTD 0.552632 0.603175
20 L9X 0.552632 0.622951
21 1R4 0.545455 0.622951
22 BOB 0.545455 0.745098
23 48T 0.531646 0.72
24 GVX 0.525 0.755102
25 HGS 0.516129 0.863636
26 GNB 0.512195 0.603175
27 RGS 0.507937 0.893617
28 HCG 0.507937 0.860465
29 LZ6 0.482759 0.690909
30 3GC 0.482143 0.767442
31 GSH GSH 0.476923 0.930233
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: 58
This union binding pocket(no: 1) in the query (biounit: 4c0r.bio3) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ZN7 ADE 0.02046 0.4033 None
2 1ZN7 HSX 0.02046 0.4033 None
3 1MZV AMP 0.01823 0.40579 2.12766
4 3LHS SF8 0.03371 0.40015 2.41935
5 3GCM 5GP 0.009395 0.40034 2.82258
6 3UN3 G16 0.02271 0.42445 3.22581
7 3GUZ PAF 0.03081 0.40032 3.40909
8 5DT6 GLU 0.001325 0.47405 3.62903
9 1S9D AFB 0.01522 0.40968 3.94089
10 5WSY 7UC 0.01008 0.42289 4.04624
11 5CMK GLU 0.0002002 0.45748 4.83871
12 2RCA GLY 0.002258 0.45587 4.83871
13 5E5U 1PS 0.04357 0.40195 5.52764
14 4GLW NMN 0.007814 0.41068 5.64516
15 2WW4 ADP 0.01325 0.40871 5.64516
16 1PVS 7HP 0.005188 0.44996 6.04839
17 5EY0 ILE 0.006687 0.43863 6.45161
18 5W3Y ACO 0.03074 0.40399 6.45161
19 2PIE GLU LEU LYS TPO GLU ARG TYR 0.03027 0.40033 6.52174
20 3HRD NIO 0.01073 0.42613 7.25806
21 3GJB AKG 0.02078 0.41118 8.87097
22 3OEN GLU 0.001511 0.45915 9.67742
23 4JWX 1N4 0.002527 0.45875 9.67742
24 4RJK PYR 0.007538 0.41323 9.67742
25 5DEX GLY 0.0002185 0.51594 10.0806
26 1PBQ DK1 0.01607 0.417 10.0806
27 3S5W ONH 0.01812 0.42221 10.4839
28 3JQQ A2P 0.02319 0.4006 10.8871
29 1DUV PSQ 0.007619 0.40227 11.2903
30 4WXJ GLU 0.0007385 0.48641 11.6935
31 1JJV ATP 0.01611 0.41965 12.1359
32 1RZM E4P 0.02613 0.40585 12.5
33 3N2O AG2 0.03281 0.40199 12.9032
34 2RC8 DSN 0.002553 0.45479 14.9194
35 4DZ1 DAL 0.0001291 0.52814 15.3226
36 5O4F 8VE 0.00407 0.42911 15.3226
37 3FV1 DYH 0.00231 0.40498 15.3226
38 4IO2 GLU 0.00002388 0.53381 16.9355
39 2Y7I ARG 0.0000008214 0.61972 22.2707
40 3L4N GSH 0.02254 0.4117 22.8346
41 1XT8 CYS 0.0002912 0.51133 23.3871
42 5AA4 6X4 0.00008407 0.43139 23.7903
43 5IKB KAI 0.001659 0.45215 33.871
44 2Q89 6CS 0.00004178 0.54314 37.5
45 4KQP GLN 0.00003794 0.55902 39.6552
46 2YJP CYS 0.0001847 0.5222 40.3226
47 2VHA GLU 0.0008576 0.46591 40.3226
48 2Q2A ARG 0.000003427 0.58105 41.5323
49 4YMX ARG 0.0000009184 0.61734 42.3387
50 2PYY GLU 0.00008187 0.41863 42.5439
51 1II5 GLU 0.0005447 0.49638 43.3476
52 3N26 ARG 0.00002456 0.54715 43.9024
53 3VV5 SLZ 0.00001523 0.55737 44.3548
54 4G4P GLN 0.00001156 0.57987 44.6721
55 5L9O GOP 0.00075 0.44167 45.1613
56 1LAF ARG 0.00009805 0.47893 47.0588
57 2YLN CYS 0.00003412 0.56189 47.1774
58 4ZV1 ARG 0.00001021 0.574 48.927
Pocket No.: 2; Query (leader) PDB : 4C0R; Ligand: GDS; 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: 4c0r.bio3) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4C0R; Ligand: GDS; Similar sites found: 9
This union binding pocket(no: 3) in the query (biounit: 4c0r.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OW4 2AN 0.01931 0.40142 None
2 1FX8 BOG 0.04174 0.40071 1.77936
3 5LE1 6UW 0.02432 0.40115 2.41935
4 4AFK FLC 0.009995 0.42142 2.82258
5 2ZWS PLM 0.04555 0.40863 2.82258
6 3BP1 GUN 0.03109 0.40279 3.22581
7 4JP3 CIT 0.0158 0.40184 4.60251
8 5GZZ GSH 0.032 0.40057 10.5505
9 1C96 FLC 0.01624 0.40126 12.9032
Pocket No.: 4; Query (leader) PDB : 4C0R; Ligand: GDS; 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: 4c0r.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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