Receptor
PDB id Resolution Class Description Source Keywords
3ZX5 1.81 Å EC: 3.1.3.70 THE 3-DIMENSIONAL STRUCTURE OF MPGP FROM THERMUS THERMOPHILU COVALENTLY BOUND TO VANADATE AND IN COMPLEX WITH A LPHA-MANNOSYLGLYCERATE AND MAGNESIUM THERMUS THERMOPHILUS HYDROLASE HALOALKANOID ACID DEHALOGENASE-LIKE PHOSPHATASE PHOSPHATASE CRYSTALLOGRAPHIC SNAPSHOT
Ref.: THE THREE-DIMENSIONAL STRUCTURE OF MANNOSYL-3-PHOSPHOGLYCERATE PHOSPHATASE FROM THERMUS THERMOPHI HB27: A NEW MEMBER OF THE HALOALKANOIC ACID DEHALOG SUPERFAMILY. BIOCHEMISTRY V. 50 9551 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2M8 A:262;
B:262;
Valid;
Valid;
none;
none;
submit data
268.218 C9 H16 O9 C([C@...
MG A:260;
B:260;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
VN4 A:261;
B:261;
Invalid;
Invalid;
none;
none;
submit data
98.94 O3 V [O-][...
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 THERMOPHILUS HB27, IN COMPLEX WITH THE ALPHA- M ANNOSYLGLYCERATE,ORTHOPHOSPHATE AND MAGNESIUM THERMUS THERMOPHILUS HYDROLASE HALOALKANOID ACID DEHALOGENASE-LIKE PHOSPHATASE PHOSPHATASE CRYSTALLOGRAPHIC SNAPSHOT
Ref.: THE THREE-DIMENSIONAL STRUCTURE OF MANNOSYL-3-PHOSPHOGLYCERATE PHOSPHATASE FROM THERMUS THERMOPHI HB27: A NEW MEMBER OF THE HALOALKANOIC ACID DEHALOG 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
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 GLC GLO 0.518519 0.909091
5 GAL GCO 0.508475 0.941176
6 BGC GLO 0.466667 0.939394
7 TRE 0.456522 0.911765
8 MMA 0.446809 0.882353
9 MBG 0.446809 0.882353
10 AMG 0.446809 0.882353
11 GYP 0.446809 0.882353
12 G1P 0.44 0.714286
13 M1P 0.44 0.714286
14 XGP 0.44 0.714286
15 GL1 0.44 0.714286
16 SER MAN 0.438596 0.842105
17 RGG 0.433962 0.909091
18 CGC 0.42623 0.911765
19 M3M 0.410714 0.911765
20 LB2 0.410714 0.911765
21 MAN GLC 0.410714 0.911765
22 BGC BGC BGC BGC BGC 0.4 0.911765
23 BGC BGC BGC 0.4 0.911765
24 BGC BGC BGC ASO BGC BGC ASO 0.4 0.911765
25 GLC BGC BGC BGC BGC BGC BGC 0.4 0.911765
26 BGC BGC BGC GLC BGC BGC 0.4 0.911765
27 GLC BGC BGC BGC 0.4 0.911765
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZX4; Ligand: 2M8; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3ZX4; Ligand: 2M8; Similar sites found: 16
This union binding pocket(no: 2) in the query (biounit: 3zx4.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WHL MAN BMA BMA 0.005629 0.42535 1.9305
2 4Y7E BMA BMA BMA 0.003536 0.42247 1.9305
3 1V7C HEY 0.01614 0.41019 1.9305
4 3KB6 NAD 0.02464 0.40113 2.7027
5 2VHW NAI 0.005046 0.44496 3.0888
6 4N9I PCG 0.03738 0.4071 3.861
7 1B8O IMH 0.02126 0.40164 5.01931
8 4TQK NAG 0.01622 0.40488 5.79151
9 3ODU ITD 0.01129 0.41 6.94981
10 2R5N R5P 0.02935 0.40317 6.94981
11 3TL1 JRO 0.01302 0.40691 8.80503
12 1WMA AB3 0.04943 0.40074 8.88031
13 4ZEV M6P 0.0006663 0.44469 10.8108
14 4WOE 3S5 0.009263 0.42415 10.8108
15 3KYQ DPV 0.01727 0.40079 11.1969
16 1YB5 NAP 0.02378 0.40885 14.6718
Feedback