Receptor
PDB id Resolution Class Description Source Keywords
1P7P 1.8 Å EC: 6.1.1.10 METHIONYL-TRNA SYNTHETASE FROM ESCHERICHIA COLI COMPLEXED WITH METHIONINE PHOSPHONATE 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
MPH A:553;
 Valid;
 none;
 submit data
185.182 C4 H12 N O3 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: MPH; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 MPH 1 1
2 NLP 0.441176 0.820513
3 PLU 0.40625 0.74359
Similar Ligands (3D)
Ligand no: 1; Ligand: MPH; Similar ligands found: 131
No: Ligand Similarity coefficient
1 MPJ 0.9489
2 Q07 0.9378
3 MET 0.9372
4 MSE 0.9311
5 RUJ 0.9310
6 ORN 0.9307
7 1SH 0.9257
8 NLE 0.9256
9 2CO 0.9200
10 LYS 0.9153
11 AT3 0.9150
12 ONH 0.9150
13 KMT 0.9131
14 3S5 0.9127
15 1SA 0.9087
16 AKG 0.9081
17 LYN 0.9077
18 GLU 0.9072
19 RTK 0.9061
20 OGA 0.9061
21 G3P 0.9060
22 SLZ 0.9057
23 N6C 0.9056
24 13P 0.9055
25 NM3 0.9047
26 DLY 0.9046
27 MED 0.9045
28 ONL 0.9039
29 HCS 0.9034
30 GLN 0.9029
31 CHH 0.9027
32 IP8 0.9024
33 GPJ 0.9023
34 MHO 0.9019
35 B3M 0.9017
36 S2G 0.9002
37 8K2 0.9001
38 2IT 0.8995
39 GGL 0.8993
40 CCD 0.8989
41 9ON 0.8988
42 3OM 0.8987
43 LTL 0.8987
44 SME 0.8975
45 PGH 0.8974
46 GP9 0.8966
47 G3H 0.8953
48 SEP 0.8953
49 HSE 0.8948
50 AG2 0.8948
51 GPF 0.8946
52 KVP 0.8923
53 1GP 0.8917
54 ACA 0.8907
55 152 0.8907
56 4LR 0.8905
57 OCA 0.8899
58 KPC 0.8894
59 CYX 0.8894
60 CUW 0.8894
61 HL5 0.8886
62 MZT 0.8877
63 NVA 0.8867
64 VAH 0.8867
65 DIR 0.8859
66 SSB 0.8852
67 9X7 0.8847
68 ACH 0.8845
69 69O 0.8844
70 SKJ 0.8843
71 AL0 0.8837
72 CSS 0.8835
73 FOM 0.8828
74 2HG 0.8822
75 8SZ 0.8822
76 SHV 0.8817
77 LMR 0.8811
78 DHM 0.8807
79 LEU 0.8807
80 6NA 0.8805
81 CCE 0.8803
82 3OL 0.8793
83 A20 0.8780
84 98J 0.8775
85 HTX 0.8773
86 P23 0.8762
87 Q06 0.8751
88 DGL 0.8749
89 K6V 0.8747
90 QFJ 0.8741
91 MHN 0.8733
92 OPE 0.8732
93 LUQ 0.8731
94 DGN 0.8731
95 ASP 0.8720
96 2EH 0.8717
97 CXF 0.8712
98 M3P 0.8707
99 X1S 0.8706
100 UN1 0.8705
101 NYL 0.8702
102 SR1 0.8696
103 ROR 0.8677
104 IXW 0.8672
105 9YL 0.8662
106 ODV 0.8659
107 AJ3 0.8657
108 MSL 0.8652
109 OOG 0.8646
110 8GL 0.8640
111 DAV 0.8638
112 LDP 0.8636
113 HBU 0.8633
114 9YT 0.8632
115 MEQ 0.8625
116 FF3 0.8623
117 MLZ 0.8623
118 SD4 0.8617
119 BNF 0.8617
120 0L1 0.8604
121 DZA 0.8600
122 0VT 0.8594
123 SOR 0.8591
124 258 0.8587
125 268 0.8584
126 FOC 0.8580
127 Q03 0.8575
128 S8V 0.8564
129 GLO 0.8550
130 ZGL 0.8540
131 FAN 0.8525
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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