Receptor
PDB id Resolution Class Description Source Keywords
6MLW 1.9 Å EC: 5.4.2.2 CRYSTAL STRUCTURE OF X. CITRI PHOSPHOGLUCOMUTASE IN COMPLEX FLUORO MANNOSYL-1-METHYL-PHOSPHONIC ACID 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
MG A:501;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
JVA A:502;
 Valid;
 none;
 Ki = 184 uM
260.154 C7 H14 F O7 P C([C@...
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: JVA; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 JVA 1 1
2 GPM 0.547619 0.911111
3 YO5 0.547619 0.911111
4 GFP 0.458333 0.893617
5 2FG 0.452381 0.673913
6 GAF 0.452381 0.673913
7 SHG 0.452381 0.673913
8 G2F 0.452381 0.673913
9 FDQ 0.408163 0.755102
Similar Ligands (3D)
Ligand no: 1; Ligand: JVA; Similar ligands found: 38
No: Ligand Similarity coefficient
1 M1P 0.9918
2 G1P 0.9499
3 JV4 0.9469
4 GP1 0.9325
5 2M8 0.9310
6 GL1 0.9081
7 DEG 0.9055
8 G6P 0.9018
9 MMA 0.9016
10 GLP 0.9007
11 M6P 0.8973
12 LIP 0.8942
13 TLM 0.8937
14 BG6 0.8923
15 F6P 0.8911
16 NGO 0.8892
17 GC3 0.8869
18 RP5 0.8845
19 PMP 0.8827
20 J5B 0.8808
21 X1P 0.8805
22 R1P 0.8804
23 JVS 0.8801
24 HSX 0.8795
25 EBQ 0.8791
26 PLP 0.8779
27 NHT 0.8760
28 IPD 0.8758
29 3LJ 0.8737
30 BM3 0.8730
31 F1P 0.8710
32 1VQ 0.8688
33 2CZ 0.8666
34 TL6 0.8663
35 NB1 0.8633
36 S3P 0.8630
37 PXP 0.8583
38 PA5 0.8555
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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