Receptor
PDB id Resolution Class Description Source Keywords
4X8D 1.98 Å EC: 7.-.-.- ERGOTHIONEINE-BIOSYNTHETIC SULFOXIDE SYNTHASE EGTB IN COMPLE N-DIMETHYL-HISTIDINE AND GAMMA-GLUTAMYL-CYSTEINE MYCOBACTERIUM THERMORESISTIBILE ATCC 1ORGANISM_TAXID: 1078020 SULFOXIDE SYNTHASE ERGOTHIONEINE BIOSYNTHESIS C-LECTIN DIHEME FE(II) ENZYME OXIDOREDUCTASE
Ref.: STRUCTURE OF THE SULFOXIDE SYNTHASE EGTB FROM THE ERGOTHIONEINE BIOSYNTHETIC PATHWAY. ANGEW.CHEM.INT.ED.ENGL. V. 54 2821 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:510;
A:512;
A:516;
A:513;
B:509;
B:508;
A:514;
A:510;
A:511;
B:506;
B:507;
A:515;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
MG A:506;
B:505;
B:504;
A:507;
A:505;
A:509;
A:508;
Invalid;
Part of Protein;
Part of Protein;
Invalid;
Invalid;
Part of Protein;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
3GC B:501;
A:501;
Valid;
Valid;
none;
none;
submit data
250.272 C8 H14 N2 O5 S C(CC(...
MN B:503;
A:503;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
AVI A:502;
B:502;
Valid;
Valid;
none;
none;
submit data
183.208 C8 H13 N3 O2 CN(C)...
CA A:517;
B:511;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
GOL A:504;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4X8D 1.98 Å EC: 7.-.-.- ERGOTHIONEINE-BIOSYNTHETIC SULFOXIDE SYNTHASE EGTB IN COMPLE N-DIMETHYL-HISTIDINE AND GAMMA-GLUTAMYL-CYSTEINE MYCOBACTERIUM THERMORESISTIBILE ATCC 1ORGANISM_TAXID: 1078020 SULFOXIDE SYNTHASE ERGOTHIONEINE BIOSYNTHESIS C-LECTIN DIHEME FE(II) ENZYME OXIDOREDUCTASE
Ref.: STRUCTURE OF THE SULFOXIDE SYNTHASE EGTB FROM THE ERGOTHIONEINE BIOSYNTHETIC PATHWAY. ANGEW.CHEM.INT.ED.ENGL. V. 54 2821 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 311 families.
1 4X8E - AVJ C9 H16 N3 O2 C[N+](C)(C....
2 4X8D - 3GC C8 H14 N2 O5 S C(CC(=O)N[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 4X8E - AVJ C9 H16 N3 O2 C[N+](C)(C....
2 4X8D - 3GC C8 H14 N2 O5 S C(CC(=O)N[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 4X8E - AVJ C9 H16 N3 O2 C[N+](C)(C....
2 4X8D - 3GC C8 H14 N2 O5 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3GC; Similar ligands found: 40
No: Ligand ECFP6 Tc MDL keys Tc
1 3GC 1 1
2 GSH 0.645833 0.918919
3 KSN 0.636364 0.857143
4 HGS 0.62 0.85
5 HGA 0.512195 0.666667
6 MEQ 0.5 0.710526
7 GCG 0.484375 0.790698
8 GS8 0.482143 0.772727
9 GDS 0.482143 0.767442
10 GTS 0.482143 0.607143
11 GSF 0.473684 0.666667
12 GSM 0.473684 0.804878
13 KKA 0.470588 0.971429
14 AHE 0.465517 0.825
15 HCG 0.464286 0.894737
16 VB1 0.464286 0.871795
17 TS5 0.462687 0.809524
18 2G2 0.459016 0.62
19 HGD 0.457627 0.767442
20 BWS 0.444444 0.794872
21 W05 0.438596 0.894737
22 MHI 0.431034 0.789474
23 M8F 0.42623 0.809524
24 OCV 0.42623 0.804878
25 GLN 0.425 0.794118
26 DGN 0.425 0.794118
27 DGL 0.425 0.705882
28 GLU 0.425 0.705882
29 GGL 0.425 0.705882
30 ACV 0.423729 0.85
31 TGG 0.421875 0.825
32 HFV 0.419355 0.772727
33 BCV 0.416667 0.871795
34 ASV 0.416667 0.871795
35 CDH 0.416667 0.790698
36 SC2 0.414634 0.722222
37 HCS 0.410256 0.705882
38 CYS 0.405405 0.647059
39 DCY 0.405405 0.647059
40 ONL 0.404762 0.605263
Ligand no: 2; Ligand: AVI; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AVI 1 1
2 AOZ 0.490566 0.673913
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4X8D; Ligand: AVI; 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: 4x8d.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4X8D; Ligand: 3GC; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 4x8d.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6QKJ AVJ 43.4783
2 6QKJ AVJ 43.4783
Pocket No.: 3; Query (leader) PDB : 4X8D; Ligand: 3GC; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 4x8d.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6QKJ AVJ 43.4783
2 6QKJ AVJ 43.4783
Pocket No.: 4; Query (leader) PDB : 4X8D; Ligand: AVI; 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: 4x8d.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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