Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
JV4 A:501;
 Valid;
 none;
 Ki = 53 uM
262.127 C6 H12 F O8 P 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: JV4; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 JV4 1 1
2 XGP 0.675 0.904762
3 GL1 0.675 0.904762
4 G1P 0.675 0.904762
5 M1P 0.675 0.904762
6 R1P 0.6 0.818182
7 RI2 0.521739 0.795455
8 G16 0.46 0.883721
9 GFP 0.428571 0.909091
10 GMB 0.4 0.883721
11 GP1 0.4 0.76
Similar Ligands (3D)
Ligand no: 1; Ligand: JV4; Similar ligands found: 79
No: Ligand Similarity coefficient
1 GPM 0.9962
2 JVA 0.9469
3 JVS 0.9235
4 GC3 0.9216
5 57O 0.9157
6 M3Q 0.9145
7 NBG 0.9137
8 X1P 0.9135
9 G6P 0.9125
10 LIP 0.9122
11 9KH 0.9091
12 GC2 0.9021
13 IPD 0.9021
14 QIF 0.8999
15 GLP 0.8996
16 M6P 0.8985
17 YO5 0.8980
18 2M8 0.8980
19 BG6 0.8966
20 NGO 0.8963
21 IBM 0.8949
22 EBQ 0.8938
23 IOS 0.8923
24 GLG 0.8896
25 NGT 0.8888
26 ASC 0.8856
27 CSN 0.8836
28 3LJ 0.8819
29 NGW 0.8817
30 DEG 0.8807
31 BM3 0.8806
32 GRX 0.8805
33 MMA 0.8798
34 67Y 0.8795
35 PLP 0.8794
36 I59 0.8791
37 790 0.8789
38 QMS 0.8787
39 NB1 0.8786
40 HSX 0.8784
41 5FN 0.8784
42 IOP 0.8780
43 T6Z 0.8779
44 TA6 0.8772
45 3RI 0.8762
46 7MK 0.8753
47 NHT 0.8752
48 TRP 0.8752
49 7FF 0.8750
50 F6P 0.8750
51 ALN 0.8720
52 CIT 0.8720
53 GLC 0.8696
54 TLM 0.8679
55 SBK 0.8670
56 DTE 0.8656
57 PW1 0.8648
58 KED 0.8648
59 512 0.8641
60 1VQ 0.8639
61 2CZ 0.8634
62 GL6 0.8634
63 S3P 0.8633
64 F6R 0.8633
65 DG2 0.8622
66 NAG 0.8620
67 CCV 0.8618
68 PMP 0.8617
69 61M 0.8615
70 CFA 0.8607
71 DTR 0.8604
72 W22 0.8599
73 9BF 0.8592
74 NG1 0.8578
75 EXL 0.8576
76 RP5 0.8559
77 TNX 0.8549
78 NLA 0.8524
79 APS 0.8520
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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