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Receptor
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
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...
PO4 A:261;
B:261;
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 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: 26
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 GYP 0.446809 0.882353
9 MBG 0.446809 0.882353
10 AMG 0.446809 0.882353
11 MMA 0.446809 0.882353
12 G1P 0.44 0.714286
13 GL1 0.44 0.714286
14 XGP 0.44 0.714286
15 M1P 0.44 0.714286
16 RGG 0.433962 0.909091
17 SER MAN 0.431034 0.780488
18 CGC 0.42623 0.911765
19 M3M 0.410714 0.911765
20 EBQ 0.410714 0.810811
21 LB2 0.410714 0.911765
22 NGR 0.410714 0.911765
23 MAN GLC 0.410714 0.911765
24 BQZ 0.403846 0.878788
25 GLC BGC BGC BGC BGC BGC BGC 0.4 0.911765
26 BGC BGC BGC GLC 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 with APoc: 46
This union binding pocket(no: 1) in the query (biounit: 3zx4.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1JQY A32 None
2 5ND5 TPP 1.9305
3 4LZJ 22H 1.9305
4 4W6Z 8ID 2.3166
5 3KB6 NAD 2.7027
6 5DN9 NAD 2.7027
7 5V2J UDP 2.7027
8 5V2J 7WV 2.7027
9 2VHW NAI 3.0888
10 4FG8 ATP 3.0888
11 1UHK CZN 3.14136
12 3F5A SIA GAL NAG 3.65854
13 2I3G NAP 3.861
14 4XYB NDP 4.09207
15 1TKB N1T 4.2471
16 1GY8 NAD 4.2471
17 3QP4 HL0 4.3956
18 5DX9 T6P 4.43038
19 1PVC ILE SER GLU VAL 4.6332
20 4ZA8 4LU 4.6332
21 4ZA8 FZZ 4.6332
22 4ZA8 F5C 4.6332
23 4LY9 S6P 4.6332
24 4LY9 1YY 4.6332
25 1RJ9 GCP 4.6332
26 3FXU TSU 4.6332
27 4AUT FAD 5.01931
28 1SOW NAD 5.01931
29 1SAY PYR 5.79151
30 5DXI TRE 5.79151
31 4XDA RIB 5.79151
32 4XDA ADP 5.79151
33 4ZAC 4LU 5.79151
34 4TQK NAG 5.79151
35 5LYR MAN MNM 5.79151
36 2VZZ SCA 5.9633
37 3RUV ANP 6.17761
38 1J49 NAD 6.56371
39 3GC8 B45 7.33591
40 6E2B PT7 9.21053
41 1I36 NAP 9.26641
42 5LNQ CAA 9.65251
43 2HK9 NAP 10.0386
44 4ZEV M6P 10.8108
45 4WOE 3S5 10.8108
46 2IRY DGT 12.7413
Pocket No.: 2; Query (leader) PDB : 3ZX4; Ligand: 2M8; Similar sites found with APoc: 24
This union binding pocket(no: 2) in the query (biounit: 3zx4.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4TVD BGC 1.5444
2 2WHL MAN BMA BMA 1.9305
3 4Y7E BMA BMA BMA 1.9305
4 1V7C HEY 1.9305
5 5FFF NAP 1.94553
6 2X7J TPP 2.7027
7 5HV7 RBL 3.0888
8 4N9I PCG 3.861
9 1JT1 MCO 4.6332
10 1B8O IMH 5.01931
11 2BHZ MAL 5.40541
12 1GTE IUR 6.17761
13 1GTE FMN 6.17761
14 3ODU ITD 6.94981
15 5H68 AGS 6.94981
16 2R5N R5P 6.94981
17 2R5N RP5 6.94981
18 3TL1 JRO 8.80503
19 1WMA AB3 8.88031
20 1WMA NDP 8.88031
21 3KYQ DPV 11.1969
22 1ITZ TPP 12.7413
23 1GXS BEZ 13.8996
24 1YB5 NAP 14.6718
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