Receptor
PDB id Resolution Class Description Source Keywords
5KL0 1.85 Å EC: 5.4.2.2 CRYSTAL STRUCTURE OF PHOSPHOGLUCOMUTASE FROM XANTHOMONAS CIT COMPLEXED WITH GLUCOSE-1,6-BIPHOSPHATE XANTHOMONAS AXONOPODIS PV. CITRI (STRAORGANISM_TAXID: 190486 PHOSPHOGLUCOMUTASE CITRUS CANKER ISOMERASE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF THE PHOSPHOGLUCOMUTASE FROM XANTHOMONAS CITRI SUBSP. CI BIOCHIM.BIOPHYS.ACTA V.1864 1658 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G16 A:501;
Valid;
none;
submit data
339.108 C6 H13 O12 P2 C([C@...
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 (3)
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[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: G16; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 G16 1 1
2 RI2 0.666667 0.860465
3 PRP 0.588235 0.883721
4 PPC 0.588235 0.826087
5 AHG 0.534884 0.8
6 RP5 0.5 0.860465
7 M1P 0.5 0.928571
8 G1P 0.5 0.928571
9 HSX 0.5 0.860465
10 BG6 0.5 0.951219
11 M6D 0.5 0.951219
12 XGP 0.5 0.928571
13 A6P 0.5 0.951219
14 GL1 0.5 0.928571
15 G6P 0.5 0.951219
16 ABF 0.5 0.860465
17 M6P 0.5 0.951219
18 BGP 0.5 0.951219
19 GLC G6P 0.490909 0.844444
20 GRF 0.479167 0.666667
21 JV4 0.46 0.883721
22 MGF G6P 0.454545 0.791667
23 FDQ 0.45098 0.782609
24 RF5 0.44 0.765957
25 50A 0.44 0.765957
26 R1P 0.4375 0.840909
27 GLP 0.433962 0.795918
28 4R1 0.433962 0.795918
29 D6G 0.415094 0.906977
30 16G 0.413793 0.754717
31 BMX 0.413793 0.754717
32 4QY 0.413793 0.754717
33 MAN MAN M6P 0.405797 0.844444
34 BGC XGP 0.403226 0.844444
35 MAN IPD MAN 0.4 0.844444
Similar Ligands (3D)
Ligand no: 1; Ligand: G16; Similar ligands found: 26
No: Ligand Similarity coefficient
1 BG6 MGF 0.9834
2 G6P MGF 0.9809
3 IR8 0.9113
4 FBP 0.9071
5 34L 0.8838
6 74Z 0.8793
7 1CE 0.8787
8 U5A 0.8772
9 JYM 0.8767
10 GT1 0.8767
11 IR9 0.8735
12 GMB 0.8720
13 C1F 0.8701
14 0H5 0.8687
15 26K 0.8673
16 GAR 0.8665
17 695 0.8634
18 PDA 0.8634
19 0JO 0.8634
20 PLI 0.8634
21 GPM 0.8625
22 P1T 0.8621
23 C09 0.8579
24 ML2 0.8537
25 AIR 0.8530
26 WFY 0.8511
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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