Receptor
PDB id Resolution Class Description Source Keywords
3ZUP 1.8 Å EC: 3.1.3.70 THE 3-DIMENSIONAL STRUCTURE OF MPGP FROM THERMUS THERMOPHILU COMPLEX WITH THE ALPHA-MANNOSYLGLYCERATE AND ORTHOPHOSPHATEP RODUCTS. THERMUS THERMOPHILUS HYDROLASE HALOALKANOID ACID DEHALOGENASE-LIKE PHOSPHATASE PHOSPHATASE
Ref.: THE THREE-DIMENSIONAL STRUCTURE OF MANNOSYL-3-PHOSPHOGLYCERATE PHOSPHATASE FROM THERMU THERMOPHILUS HB27: A NEW MEMBER OF THE HALOALKANOIC DEHALOGENASE SUPERFAMILY. BIOCHEMISTRY V. 50 9551 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2M8 A:1256;
B:1256;
 Valid;
Valid;
 none;
none;
 submit data
268.218 C9 H16 O9 C([C@...
MG A:1254;
B:1254;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
PO4 A:1255;
B:1255;
 Invalid;
Invalid;
 none;
none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZX4 1.74 Å EC: 3.1.3.70 THE 3-DIMENSIONAL STRUCTURE OF MPGP FROM THERMUS THERMOPHILU COMPLEX WITH THE ALPHA-MANNOSYLGLYCERATE,ORTHOPHOSPHATE AND THERMUS THERMOPHILUS HYDROLASE HALOALKANOID ACID DEHALOGENASE-LIKE PHOSPHATASE PHOSPHATASE CRYSTALLOGRAPHIC SNAPSHOT
Ref.: THE THREE-DIMENSIONAL STRUCTURE OF MANNOSYL-3-PHOSPHOGLYCERATE PHOSPHATASE FROM THERMU THERMOPHILUS HB27: A NEW MEMBER OF THE HALOALKANOIC DEHALOGENASE SUPERFAMILY. BIOCHEMISTRY V. 50 9551 2011
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3ZUP - 2M8 C9 H16 O9 C([C@@H]1[....
2 3ZWD - 2M8 C9 H16 O9 C([C@@H]1[....
3 3ZX5 - 2M8 C9 H16 O9 C([C@@H]1[....
4 3ZW7 - 2M8 C9 H16 O9 C([C@@H]1[....
5 3ZX4 - 2M8 C9 H16 O9 C([C@@H]1[....
6 3ZU6 - 2M8 C9 H16 O9 C([C@@H]1[....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3ZUP - 2M8 C9 H16 O9 C([C@@H]1[....
2 3ZWD - 2M8 C9 H16 O9 C([C@@H]1[....
3 3ZX5 - 2M8 C9 H16 O9 C([C@@H]1[....
4 3ZW7 - 2M8 C9 H16 O9 C([C@@H]1[....
5 3ZX4 - 2M8 C9 H16 O9 C([C@@H]1[....
6 3ZU6 - 2M8 C9 H16 O9 C([C@@H]1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3ZUP - 2M8 C9 H16 O9 C([C@@H]1[....
2 3ZWD - 2M8 C9 H16 O9 C([C@@H]1[....
3 3ZX5 - 2M8 C9 H16 O9 C([C@@H]1[....
4 3ZW7 - 2M8 C9 H16 O9 C([C@@H]1[....
5 3ZX4 - 2M8 C9 H16 O9 C([C@@H]1[....
6 3ZU6 - 2M8 C9 H16 O9 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2M8; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 2M8 1 1
2 CEZ 0.561404 0.969697
3 OTU 0.54386 0.939394
4 GLO GLC 0.518519 0.909091
5 GCO GAL 0.508475 0.941176
6 GLO BGC 0.466667 0.939394
7 GYP 0.446809 0.882353
8 AMG 0.446809 0.882353
9 MMA 0.446809 0.882353
10 MBG 0.446809 0.882353
11 G1P 0.44 0.714286
12 GL1 0.44 0.714286
13 XGP 0.44 0.714286
14 M1P 0.44 0.714286
15 RGG 0.433962 0.909091
16 SER MAN 0.431034 0.780488
17 EBQ 0.410714 0.810811
18 J5B 0.410714 0.810811
19 GAL GLA 0.410714 0.911765
20 BQZ 0.403846 0.878788
21 GCU BGC 0.403226 0.885714
22 BGC BGC BGC BGC BGC BGC 0.4 0.911765
23 GLC BGC BGC BGC 0.4 0.911765
24 BGC BGC BGC BGC BGC 0.4 0.911765
25 BGC BGC BGC 0.4 0.911765
26 BGC BGC BGC BGC BGC BGC BGC 0.4 0.911765
27 GLC U8V 0.4 0.888889
Similar Ligands (3D)
Ligand no: 1; Ligand: 2M8; Similar ligands found: 25
No: Ligand Similarity coefficient
1 M3N 0.9367
2 JVA 0.9310
3 GFP 0.9038
4 GP1 0.9034
5 JV4 0.8980
6 GPM 0.8945
7 DEG 0.8927
8 7D1 MAN 0.8873
9 MAN IFM 0.8856
10 MAN G63 0.8851
11 MAN MNM 0.8841
12 DGO MAN 0.8788
13 XYP GCU 0.8779
14 KBR 0.8731
15 QLI 0.8686
16 GLC IFM 0.8680
17 G6P 0.8678
18 M6P 0.8659
19 ISC 0.8650
20 94E 0.8630
21 CMU 0.8600
22 BG6 0.8564
23 3B4 0.8563
24 LIP 0.8562
25 9PL 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZX4; Ligand: 2M8; 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: 3zx4.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3ZX4; Ligand: 2M8; 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: 3zx4.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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