Receptor
PDB id Resolution Class Description Source Keywords
6MLH 1.65 Å EC: 5.4.2.2 CRYSTAL STRUCTURE OF X. CITRI PHOSPHOGLUCOMUTASE IN COMPLEX GLUCOPYRANOSYL-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
GPM A:501;
 Valid;
 none;
 Ki = 213 uM
258.163 C7 H15 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 (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: GPM; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 GPM 1 1
2 YO5 1 1
3 JVA 0.547619 0.911111
4 FDQ 0.5 0.822222
5 XGP 0.454545 0.883721
6 G1P 0.454545 0.883721
7 GL1 0.454545 0.883721
8 M1P 0.454545 0.883721
9 R1P 0.418605 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: GPM; Similar ligands found: 87
No: Ligand Similarity coefficient
1 JV4 0.9962
2 GFP 0.9870
3 GP1 0.9619
4 GC3 0.9271
5 G6P 0.9154
6 GLP 0.9136
7 NBG 0.9131
8 QIF 0.9119
9 J5B 0.9111
10 M6P 0.9102
11 JVS 0.9097
12 9KH 0.9093
13 EBQ 0.9086
14 57O 0.9074
15 X1P 0.9063
16 790 0.9056
17 LIP 0.9037
18 IPD 0.9013
19 DEG 0.9011
20 M3Q 0.9006
21 3RI 0.9001
22 BG6 0.8964
23 2M8 0.8945
24 3LJ 0.8939
25 NGT 0.8933
26 512 0.8904
27 F6P 0.8902
28 MIG 0.8897
29 NGO 0.8892
30 GC2 0.8891
31 GL6 0.8881
32 67Y 0.8879
33 HSX 0.8873
34 IBM 0.8866
35 GRX 0.8861
36 NPL 0.8850
37 NGW 0.8843
38 RP5 0.8842
39 NHT 0.8842
40 QMS 0.8815
41 6DP 0.8807
42 T6Z 0.8798
43 SBK 0.8782
44 NB1 0.8770
45 IOS 0.8767
46 MMA 0.8760
47 PMP 0.8754
48 PLP 0.8749
49 PXP 0.8749
50 TNX 0.8747
51 1VQ 0.8741
52 BM3 0.8741
53 CCV 0.8741
54 9F8 0.8727
55 KED 0.8723
56 15A 0.8720
57 F34 0.8718
58 F6R 0.8717
59 I2E 0.8702
60 7MK 0.8699
61 JTH 0.8698
62 GLG 0.8692
63 5FN 0.8689
64 PW1 0.8680
65 TRP 0.8677
66 F52 0.8671
67 1AL 0.8664
68 APS 0.8662
69 ALN 0.8662
70 NAG 0.8657
71 TA6 0.8642
72 W22 0.8639
73 NBV 0.8635
74 TLM 0.8635
75 2CZ 0.8629
76 G16 0.8625
77 KFN 0.8623
78 EYA 0.8621
79 GL7 0.8617
80 9GP 0.8613
81 S3P 0.8609
82 BGP 0.8602
83 DG2 0.8601
84 NZ9 0.8596
85 GL2 0.8589
86 S7B 0.8557
87 IOP 0.8534
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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