Receptor
PDB id Resolution Class Description Source Keywords
1PFU 1.91 Å EC: 6.1.1.10 METHIONYL-TRNA SYNTHETASE FROM ESCHERICHIA COLI COMPLEXED WITH METHIONINE PHOSPHINATE ESCHERICHIA COLI ROSSMANN FOLD LIGASE
Ref.: USE OF ANALOGUES OF METHIONINE AND METHIONYL ADENYLATE TO SAMPLE CONFORMATIONAL CHANGES DURING CATALYSIS IN ESCHERICHIA COLI METHIONYL-TRNA SYNTHETASE. J.MOL.BIOL. V. 332 59 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MPJ A:553;
Valid;
none;
Kd = 1900 uM
169.182 C4 H12 N O2 P S CSCC[...
ZN A:552;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PFY 1.93 Å EC: 6.1.1.10 METHIONYL-TRNA SYNTHETASE FROM ESCHERICHIA COLI COMPLEXED WITH METHIONYL SULPHAMOYL ADENOSINE ESCHERICHIA COLI ROSSMANN FOLD LIGASE
Ref.: USE OF ANALOGUES OF METHIONINE AND METHIONYL ADENYLATE TO SAMPLE CONFORMATIONAL CHANGES DURING CATALYSIS IN ESCHERICHIA COLI METHIONYL-TRNA SYNTHETASE. J.MOL.BIOL. V. 332 59 2003
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1PFV - 2FM C5 H9 F2 N O2 S C(CSC(F)F)....
2 1PG2 - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 6SPR Kd = 0.56 mM B3M C6 H13 N O2 S CSCC[C@@H]....
4 1PFU Kd = 1900 uM MPJ C4 H12 N O2 P S CSCC[C@H](....
5 1F4L - MET C5 H11 N O2 S CSCC[C@@H]....
6 3H9B - NOT C6 H12 N4 O2 C(CCN=[N+]....
7 1PFW - MF3 C5 H8 F3 N O2 S C(CSC(F)(F....
8 1PG0 Kd ~ 1 uM MOD C15 H27 N6 O7 P S CSCC[C@@H]....
9 6SPO Kd = 0.05 mM MET C5 H11 N O2 S CSCC[C@@H]....
10 1PFY ic50 ~ 7 nM MSP C15 H25 N7 O7 S2 CSCC[C@@H]....
11 3H99 - MET C5 H11 N O2 S CSCC[C@@H]....
12 1P7P - MPH C4 H12 N O3 P S CSCC[C@H](....
13 6SPN Kd = 1.2 mM B3M C6 H13 N O2 S CSCC[C@@H]....
14 6SPQ Kd = 0.029 mM MET C5 H11 N O2 S CSCC[C@@H]....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1PFV - 2FM C5 H9 F2 N O2 S C(CSC(F)F)....
2 1PG2 - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 6SPR Kd = 0.56 mM B3M C6 H13 N O2 S CSCC[C@@H]....
4 1PFU Kd = 1900 uM MPJ C4 H12 N O2 P S CSCC[C@H](....
5 1F4L - MET C5 H11 N O2 S CSCC[C@@H]....
6 3H9B - NOT C6 H12 N4 O2 C(CCN=[N+]....
7 1PFW - MF3 C5 H8 F3 N O2 S C(CSC(F)(F....
8 1PG0 Kd ~ 1 uM MOD C15 H27 N6 O7 P S CSCC[C@@H]....
9 6SPO Kd = 0.05 mM MET C5 H11 N O2 S CSCC[C@@H]....
10 1PFY ic50 ~ 7 nM MSP C15 H25 N7 O7 S2 CSCC[C@@H]....
11 3H99 - MET C5 H11 N O2 S CSCC[C@@H]....
12 1P7P - MPH C4 H12 N O3 P S CSCC[C@H](....
13 6SPN Kd = 1.2 mM B3M C6 H13 N O2 S CSCC[C@@H]....
14 6SPQ Kd = 0.029 mM MET C5 H11 N O2 S CSCC[C@@H]....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1PFV - 2FM C5 H9 F2 N O2 S C(CSC(F)F)....
2 1PG2 - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 6SPR Kd = 0.56 mM B3M C6 H13 N O2 S CSCC[C@@H]....
4 1PFU Kd = 1900 uM MPJ C4 H12 N O2 P S CSCC[C@H](....
5 1F4L - MET C5 H11 N O2 S CSCC[C@@H]....
6 3H9B - NOT C6 H12 N4 O2 C(CCN=[N+]....
7 1PFW - MF3 C5 H8 F3 N O2 S C(CSC(F)(F....
8 1PG0 Kd ~ 1 uM MOD C15 H27 N6 O7 P S CSCC[C@@H]....
9 6SPO Kd = 0.05 mM MET C5 H11 N O2 S CSCC[C@@H]....
10 1PFY ic50 ~ 7 nM MSP C15 H25 N7 O7 S2 CSCC[C@@H]....
11 3H99 - MET C5 H11 N O2 S CSCC[C@@H]....
12 1P7P - MPH C4 H12 N O3 P S CSCC[C@H](....
13 6SPN Kd = 1.2 mM B3M C6 H13 N O2 S CSCC[C@@H]....
14 6SPQ Kd = 0.029 mM MET C5 H11 N O2 S CSCC[C@@H]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MPJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MPJ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: MPJ; Similar ligands found: 156
No: Ligand Similarity coefficient
1 MET 0.9772
2 ORN 0.9731
3 MSE 0.9716
4 KMT 0.9566
5 LYS 0.9542
6 MPH 0.9489
7 NLE 0.9465
8 NLP 0.9448
9 LYN 0.9430
10 HCS 0.9400
11 ONH 0.9390
12 HSE 0.9382
13 GLN 0.9346
14 9ON 0.9327
15 GLU 0.9312
16 MED 0.9300
17 CSS 0.9298
18 ONL 0.9268
19 AKG 0.9265
20 ASP 0.9261
21 HTX 0.9261
22 OGA 0.9241
23 KQY 0.9222
24 MHO 0.9211
25 2CO 0.9209
26 HPN 0.9204
27 NWH 0.9204
28 AG2 0.9181
29 SME 0.9178
30 S2G 0.9177
31 NVA 0.9168
32 9X7 0.9163
33 LEU 0.9157
34 DLY 0.9156
35 2IT 0.9144
36 ILE 0.9131
37 69O 0.9127
38 SKJ 0.9105
39 6NA 0.9088
40 5XB 0.9084
41 GGL 0.9081
42 SHV 0.9077
43 2HG 0.9072
44 DAL DAL 0.9070
45 RUJ 0.9065
46 N6C 0.9064
47 2EH 0.9060
48 3OL 0.9058
49 3OM 0.9058
50 NF3 0.9033
51 DAB 0.9022
52 LMR 0.8993
53 NTU 0.8992
54 B3M 0.8988
55 GUA 0.8988
56 TZE 0.8980
57 MLT 0.8977
58 AL0 0.8975
59 DGL 0.8973
60 8SZ 0.8972
61 1SP 0.8968
62 SLZ 0.8958
63 98J 0.8958
64 ACA 0.8956
65 OCT 0.8948
66 6XA 0.8941
67 I38 0.8938
68 DGN 0.8936
69 SD4 0.8918
70 PG0 0.8917
71 BHL BHL 0.8917
72 BHL 0.8917
73 VKC 0.8915
74 SSB 0.8912
75 GLY GLY 0.8905
76 SEP 0.8896
77 258 0.8894
78 MHN 0.8888
79 MSL 0.8886
80 5XA 0.8886
81 CMS 0.8881
82 9YL 0.8877
83 DPF 0.8877
84 RB5 0.8863
85 NMH 0.8850
86 OCA 0.8849
87 9J3 0.8847
88 7C3 0.8841
89 OKG 0.8835
90 SHO 0.8831
91 2FT 0.8830
92 DZA 0.8829
93 Q07 0.8828
94 DAV 0.8827
95 OOG 0.8827
96 OEG 0.8817
97 K6V 0.8814
98 FOC 0.8807
99 CEE 0.8805
100 UN1 0.8805
101 XUL 0.8801
102 DIR 0.8791
103 XLS 0.8791
104 AT3 0.8777
105 XYL 0.8776
106 268 0.8761
107 HC4 0.8759
108 SGL 0.8758
109 152 0.8756
110 PLU 0.8749
111 AE3 0.8743
112 THE 0.8742
113 9YT 0.8742
114 ROR 0.8738
115 16D 0.8728
116 IXW 0.8721
117 SPD 0.8721
118 ZGL 0.8720
119 HGA 0.8716
120 URQ 0.8713
121 7OD 0.8702
122 0VT 0.8701
123 EOU 0.8700
124 XRG 0.8683
125 MTL 0.8680
126 CUW 0.8677
127 RBL 0.8672
128 IP8 0.8671
129 HE2 0.8670
130 NYL 0.8667
131 QDK 0.8664
132 0L1 0.8661
133 MLE 0.8660
134 DTU 0.8659
135 MLZ 0.8656
136 MD0 0.8646
137 5FX 0.8645
138 O8Y 0.8645
139 7BC 0.8642
140 CHH 0.8639
141 DPJ 0.8639
142 OPE 0.8638
143 8EW 0.8636
144 SOR 0.8636
145 HP6 0.8631
146 TAG 0.8627
147 RTK 0.8621
148 266 0.8611
149 TIH 0.8607
150 OSE 0.8605
151 JZ7 0.8599
152 SYM 0.8596
153 NM2 0.8558
154 1H1 0.8557
155 MEV 0.8529
156 DYA 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PFY; Ligand: MSP; 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: 1pfy.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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