Receptor
PDB id Resolution Class Description Source Keywords
6N1E 1.7 Å EC: 5.4.2.2 CRYSTAL STRUCTURE OF X. CITRI PHOSPHOGLUCOMUTASE IN COMPLEX METHYL-GLUCOSE 6-PHOSPHATE XANTHOMONAS CITRI PHOSPHOGLUCOMUTASE CARBOHYDRATE METABOLISM ISOMERASE
Ref.: SYNTHESIS, DERIVATIZATION, AND STRUCTURAL ANALYSIS PHOSPHORYLATED MONO-, DI-, AND TRIFLUORINATED D-GLUCO-HEPTULOSES BY GLUCOKINASE: TUNABLE PHOSPHOGLUCOMUTASE INHIBITION. ACS OMEGA V. 4 7029 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
QIF A:502;
 Valid;
 none;
 submit data
274.162 C7 H15 O9 P C[C@]...
MG A:501;
 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: QIF; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 QIF 1 1
2 F6P 0.489796 0.787234
3 TA6 0.489796 0.787234
4 AFP 0.461538 0.787234
5 FBP 0.461538 0.787234
6 AHG 0.454545 0.76087
7 FDP 0.425926 0.787234
8 RP5 0.425532 0.860465
9 HSX 0.425532 0.860465
10 ABF 0.425532 0.860465
11 GRF 0.408163 0.666667
12 BGP 0.4 0.951219
13 M6D 0.4 0.951219
14 A6P 0.4 0.951219
15 M6P 0.4 0.951219
16 G6P 0.4 0.951219
17 BG6 0.4 0.951219
Similar Ligands (3D)
Ligand no: 1; Ligand: QIF; Similar ligands found: 160
No: Ligand Similarity coefficient
1 GLP 0.9631
2 3LJ 0.9604
3 4R1 0.9569
4 D6G 0.9358
5 NPL 0.9330
6 PLR 0.9293
7 PMP 0.9263
8 PLP PMP 0.9263
9 PZP 0.9263
10 PLP 0.9254
11 6HP 0.9248
12 PXP 0.9193
13 LIP 0.9168
14 F5C 0.9163
15 GPM 0.9119
16 PTS 0.9106
17 X04 0.9084
18 IOP 0.9036
19 N88 0.9034
20 F1P 0.9031
21 GT1 0.9016
22 DG2 0.9012
23 L21 0.9011
24 5WM 0.9004
25 JV4 0.8999
26 G1P 0.8987
27 ZIP 0.8986
28 IPD 0.8977
29 MP5 0.8963
30 AMR 0.8959
31 5WN 0.8952
32 8MP 0.8937
33 M1P 0.8929
34 SYE 0.8911
35 UQ1 0.8907
36 TU0 0.8905
37 9F8 0.8904
38 NTF 0.8889
39 CHQ 0.8887
40 9E3 0.8883
41 HPT 0.8871
42 J5B 0.8869
43 B61 0.8868
44 X0T 0.8867
45 3D8 0.8859
46 EBQ 0.8857
47 QUB 0.8853
48 KYN 0.8837
49 OSB 0.8836
50 M3Q 0.8832
51 H4B 0.8832
52 QMS 0.8824
53 3AK 0.8823
54 1VQ 0.8823
55 ZEZ 0.8822
56 STT 0.8815
57 RGG 0.8814
58 GC2 0.8813
59 2LT 0.8810
60 2KU 0.8804
61 F1X 0.8799
62 AC2 0.8794
63 FWD 0.8788
64 O2Y 0.8785
65 6DP 0.8783
66 ARP 0.8782
67 P0P 0.8781
68 HBI 0.8776
69 GZV 0.8775
70 ZEA 0.8773
71 ONZ 0.8758
72 MBP 0.8757
73 0FR 0.8754
74 IOS 0.8753
75 4WF 0.8746
76 EGR 0.8745
77 1Q4 0.8738
78 GO8 0.8737
79 TRP 0.8737
80 Q5M 0.8734
81 SBK 0.8734
82 3RI 0.8733
83 DAH 0.8731
84 DTE 0.8724
85 C4E 0.8722
86 H35 0.8722
87 UAY 0.8722
88 F52 0.8720
89 4Z9 0.8718
90 A4V 0.8717
91 CTE 0.8716
92 FUZ 0.8710
93 56N 0.8710
94 57O 0.8710
95 HA6 0.8709
96 FNA 0.8707
97 GA2 0.8705
98 B23 0.8703
99 BDI 0.8702
100 I4D 0.8701
101 9BF 0.8698
102 16G 0.8698
103 4GP 0.8690
104 MD6 0.8687
105 67Y 0.8678
106 6Q3 0.8678
107 I2E 0.8678
108 9GP 0.8675
109 7MX 0.8674
110 EXR 0.8673
111 5WS 0.8672
112 ETV 0.8670
113 P7Y 0.8667
114 NPA 0.8662
115 CWD 0.8661
116 BWD 0.8656
117 96Z 0.8655
118 MUR 0.8644
119 MPP 0.8643
120 C9E 0.8642
121 3IL 0.8638
122 FPL 0.8637
123 EYM 0.8636
124 NQH 0.8636
125 1BW 0.8634
126 PA5 0.8630
127 MJ5 0.8623
128 NGS 0.8622
129 DTR 0.8621
130 MUX 0.8617
131 3B4 0.8616
132 8Y7 0.8613
133 LTN 0.8611
134 JY2 0.8609
135 NIY 0.8604
136 GL6 0.8603
137 DEG 0.8602
138 FC3 0.8602
139 CH8 0.8602
140 PE2 0.8601
141 BY5 0.8596
142 MMS 0.8595
143 TLG 0.8592
144 LJ4 0.8590
145 CPW 0.8590
146 H2B 0.8585
147 NHT 0.8584
148 PVQ 0.8579
149 3M8 0.8578
150 ZON 0.8578
151 M02 0.8574
152 B41 0.8568
153 4AB 0.8563
154 PVK 0.8557
155 GXD 0.8554
156 GC3 0.8542
157 EYY 0.8536
158 ALE 0.8535
159 TOH 0.8527
160 JYT 0.8513
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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