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 232 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 197 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 165 families.
1 4MRV - HGD C20 H32 Hg N6 O12 S2 C(CC(=O)N[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HGD; Similar ligands found: 39
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 P9H 0.558442 0.765957
15 GTB 0.545455 0.633333
16 1R4 0.544304 0.622951
17 GBI 0.538462 0.705882
18 GPS 0.5375 0.654545
19 GPR 0.5375 0.654545
20 GTD 0.531646 0.603175
21 BOB 0.525 0.711538
22 GVX 0.52439 0.755102
23 BWS 0.516129 0.772727
24 GNB 0.494118 0.603175
25 HGS 0.492308 0.863636
26 HCG 0.484848 0.860465
27 LZ6 0.466667 0.660714
28 KSN 0.466667 0.738095
29 TS4 0.4625 0.833333
30 3GC 0.457627 0.767442
31 GTX 0.441558 0.72549
32 GAZ 0.438202 0.62069
33 LTX 0.424242 0.711538
34 CNZ 0.420455 0.705882
35 0HG 0.419753 0.692308
36 GBX 0.417476 0.631579
37 GSN 0.410959 0.730769
38 TS5 0.407407 0.787234
39 GCG 0.405063 0.808511
Similar Ligands (3D)
Ligand no: 1; Ligand: HGD; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MRV; Ligand: HGD; 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: 4mrv.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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