Receptor
PDB id Resolution Class Description Source Keywords
6mnv 1.65 Å EC: 5.4.2.2 CRYSTAL STRUCTURE OF X. CITRI PHOSPHOGLUCOMUTASE IN COMPLEX CH2FG1P XANTHOMONAS CITRI ENZYME CARBOHYDRATE BIOSYNTHESIS ISOMERASE
Ref.: INHIBITORY EVALUATION OF ALPHA PMM/PGM FROMPSEUDOMO AERUGINOSA: CHEMICAL SYNTHESIS, ENZYME KINETICS, AN CRYSTALLOGRAPHIC STUDY. J.ORG.CHEM. V. 84 9627 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
JVS A:501;
 Valid;
 none;
 Ki = 428 uM
292.153 C7 H14 F O9 P C([C@...
PGE A:503;
 Invalid;
 none;
 submit data
150.173 C6 H14 O4 C(COC...
MG A:502;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6MLF 1.75 Å EC: 5.4.2.2 CRYSTAL STRUCTURE OF X. CITRI PHOSPHOGLUCOMUTASE IN COMPLEX FLUORO GLUCOSE 1-PHOSPHATE XANTHOMONAS CITRI ENZYME CARBOHYDRATE BIOSYNTHESIS ISOMERASE
Ref.: INHIBITORY EVALUATION OF ALPHA PMM/PGM FROMPSEUDOMO AERUGINOSA: CHEMICAL SYNTHESIS, ENZYME KINETICS, AN CRYSTALLOGRAPHIC STUDY. J.ORG.CHEM. V. 84 9627 2019
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6NPX - M6P C6 H13 O9 P C([C@@H]1[....
2 5KL0 - G16 C6 H13 O12 P2 C([C@@H]1[....
3 6MLF Ki = 53 uM JV4 C6 H12 F O8 P C([C@@H]1[....
4 6NQG - GPM C7 H15 O8 P C([C@@H]1[....
5 6NNU - G16 C6 H13 O12 P2 C([C@@H]1[....
6 6NOL - M1P C6 H13 O9 P C([C@@H]1[....
7 6NNN - G1P C6 H13 O9 P C([C@@H]1[....
8 6NOQ - M1P C6 H13 O9 P C([C@@H]1[....
9 6N1E - QIF C7 H15 O9 P C[C@]1([C@....
10 6NNO - G1P C6 H13 O9 P C([C@@H]1[....
11 6NP8 - M6P C6 H13 O9 P C([C@@H]1[....
12 6NNS - G6P C6 H13 O9 P C([C@@H]1[....
13 6NNP - G6P C6 H13 O9 P C([C@@H]1[....
14 6MLH Ki = 213 uM GPM C7 H15 O8 P C([C@@H]1[....
15 6MLW Ki = 184 uM JVA C7 H14 F O7 P C([C@@H]1[....
16 6NNT - G16 C6 H13 O12 P2 C([C@@H]1[....
17 6MNV Ki = 428 uM JVS C7 H14 F O9 P C([C@@H]1[....
18 5BMP - G1P C6 H13 O9 P C([C@@H]1[....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6NPX - M6P C6 H13 O9 P C([C@@H]1[....
2 5KL0 - G16 C6 H13 O12 P2 C([C@@H]1[....
3 6MLF Ki = 53 uM JV4 C6 H12 F O8 P C([C@@H]1[....
4 6NQG - GPM C7 H15 O8 P C([C@@H]1[....
5 6NNU - G16 C6 H13 O12 P2 C([C@@H]1[....
6 6NOL - M1P C6 H13 O9 P C([C@@H]1[....
7 6NNN - G1P C6 H13 O9 P C([C@@H]1[....
8 6NOQ - M1P C6 H13 O9 P C([C@@H]1[....
9 6N1E - QIF C7 H15 O9 P C[C@]1([C@....
10 6NNO - G1P C6 H13 O9 P C([C@@H]1[....
11 6NP8 - M6P C6 H13 O9 P C([C@@H]1[....
12 6NNS - G6P C6 H13 O9 P C([C@@H]1[....
13 6NNP - G6P C6 H13 O9 P C([C@@H]1[....
14 6MLH Ki = 213 uM GPM C7 H15 O8 P C([C@@H]1[....
15 6MLW Ki = 184 uM JVA C7 H14 F O7 P C([C@@H]1[....
16 6NNT - G16 C6 H13 O12 P2 C([C@@H]1[....
17 6MNV Ki = 428 uM JVS C7 H14 F O9 P C([C@@H]1[....
18 5BMP - G1P C6 H13 O9 P C([C@@H]1[....
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2H5A - X1P C5 H11 O8 P C1[C@H]([C....
2 2FKM - G16 C6 H13 O12 P2 C([C@@H]1[....
3 2H4L - R1P C5 H11 O8 P C([C@@H]1[....
4 1P5D - G1P C6 H13 O9 P C([C@@H]1[....
5 1P5G - G6P C6 H13 O9 P C([C@@H]1[....
6 1PCM - M6P C6 H13 O9 P C([C@@H]1[....
7 4MRQ - TLA C4 H6 O6 [C@@H]([C@....
8 3BKQ - G1P C6 H13 O9 P C([C@@H]1[....
9 1K2Y - TLA C4 H6 O6 [C@@H]([C@....
10 1PCJ - M1P C6 H13 O9 P C([C@@H]1[....
11 2FKF Kd = 1.2 mM G16 C6 H13 O12 P2 C([C@@H]1[....
12 6NQG - GPM C7 H15 O8 P C([C@@H]1[....
13 6NNU - G16 C6 H13 O12 P2 C([C@@H]1[....
14 6NOL - M1P C6 H13 O9 P C([C@@H]1[....
15 6NNN - G1P C6 H13 O9 P C([C@@H]1[....
16 6NOQ - M1P C6 H13 O9 P C([C@@H]1[....
17 6N1E - QIF C7 H15 O9 P C[C@]1([C@....
18 6NNO - G1P C6 H13 O9 P C([C@@H]1[....
19 6NP8 - M6P C6 H13 O9 P C([C@@H]1[....
20 6NNS - G6P C6 H13 O9 P C([C@@H]1[....
21 6NNP - G6P C6 H13 O9 P C([C@@H]1[....
22 6MLH Ki = 213 uM GPM C7 H15 O8 P C([C@@H]1[....
23 6MLW Ki = 184 uM JVA C7 H14 F O7 P C([C@@H]1[....
24 6NNT - G16 C6 H13 O12 P2 C([C@@H]1[....
25 6MNV Ki = 428 uM JVS C7 H14 F O9 P C([C@@H]1[....
26 5BMP - G1P C6 H13 O9 P C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: JVS; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 JVS 1 1
2 FDP 0.436364 0.851064
Similar Ligands (3D)
Ligand no: 1; Ligand: JVS; Similar ligands found: 16
No: Ligand Similarity coefficient
1 G1P 0.9240
2 JV4 0.9235
3 GFP 0.9195
4 GPM 0.9097
5 M1P 0.8984
6 EBQ 0.8935
7 GP1 0.8914
8 GDL 0.8852
9 CGF 0.8838
10 JVA 0.8801
11 NAG 0.8710
12 LOG 0.8700
13 NZ9 0.8693
14 LTM 0.8686
15 G6P 0.8627
16 BEU 0.8566
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6MLF; Ligand: JV4; 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: 6mlf.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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