Receptor
PDB id Resolution Class Description Source Keywords
4MRV 2.5 Å NON-ENZYME: TRANSPORT STRUCTURE OF A BACTERIAL ATM1-FAMILY ABC TRANSPORTER NOVOSPHINGOBIUM AROMATICIVORANS MEMBRANE PROTEIN EXPORTER HEAVY METAL RESISTANCE MEMBRANETRANSPORT PROTEIN
Ref.: STRUCTURAL BASIS FOR HEAVY METAL DETOXIFICATION BY ATM1-TYPE ABC EXPORTER. SCIENCE V. 343 1133 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:705;
B:704;
A:704;
B:703;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
HGD A:701;
Valid;
none;
submit data
813.221 C20 H32 Hg N6 O12 S2 C(CC(...
LDA B:702;
B:701;
A:702;
A:703;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
229.402 C14 H31 N O CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MRV 2.5 Å NON-ENZYME: TRANSPORT STRUCTURE OF A BACTERIAL ATM1-FAMILY ABC TRANSPORTER NOVOSPHINGOBIUM AROMATICIVORANS MEMBRANE PROTEIN EXPORTER HEAVY METAL RESISTANCE MEMBRANETRANSPORT PROTEIN
Ref.: STRUCTURAL BASIS FOR HEAVY METAL DETOXIFICATION BY ATM1-TYPE ABC EXPORTER. SCIENCE V. 343 1133 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 4MRV - HGD C20 H32 Hg 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 166 families.
1 4MRV - HGD C20 H32 Hg 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 141 families.
1 4MRV - HGD C20 H32 Hg N6 O12 S2 C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HGD; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 HGD 1 1
2 GDS 0.736842 0.909091
3 GS8 0.736842 0.791667
4 GSM 0.724138 0.782609
5 AHE 0.711864 0.8
6 TGG 0.646154 0.840909
7 GSH 0.637931 0.837209
8 GSB 0.605634 0.782609
9 GSO 0.597222 0.765957
10 GTS 0.596774 0.661017
11 GSF 0.587302 0.722222
12 0HH 0.583333 0.74
13 48T 0.56962 0.72
14 GTB 0.545455 0.633333
15 1R4 0.544304 0.622951
16 GBI 0.538462 0.705882
17 GPS 0.5375 0.654545
18 GPR 0.5375 0.654545
19 GTD 0.531646 0.603175
20 BOB 0.525 0.711538
21 GVX 0.52439 0.755102
22 GNB 0.494118 0.603175
23 HGS 0.492308 0.863636
24 HCG 0.484848 0.860465
25 LZ6 0.466667 0.660714
26 TS4 0.4625 0.833333
27 3GC 0.457627 0.767442
28 GTX 0.441558 0.72549
29 GAZ 0.438202 0.62069
30 LTX 0.424242 0.711538
31 0HG 0.419753 0.692308
32 GBX 0.417476 0.631579
33 GSN 0.410959 0.730769
34 TS5 0.407407 0.787234
35 GCG 0.405063 0.808511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MRV; Ligand: HGD; Similar sites found: 7
This union binding pocket(no: 1) in the query (biounit: 4mrv.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.005883 0.42368 None
2 3AQT RCO 0.01463 0.40938 2.85714
3 1ZOA 140 0.02313 0.41051 3.09446
4 3KP6 SAL 0.02072 0.41174 4.63576
5 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.02094 0.4156 5.10204
6 4UBS DIF 0.00977 0.41977 6.36132
7 1XZ3 ICF 0.03846 0.40807 7.32899
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