Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MSP A:553;
Valid;
none;
ic50 ~ 7 nM
479.532 C15 H25 N7 O7 S2 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 (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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 1PFU Kd = 1900 uM MPJ C4 H12 N O2 P S CSCC[C@H](....
4 1F4L - MET C5 H11 N O2 S CSCC[C@@H]....
5 3H9B - NOT C6 H12 N4 O2 C(CCN=[N+]....
6 1PFW - MF3 C5 H8 F3 N O2 S C(CSC(F)(F....
7 1PG0 Kd ~ 1 uM MOD C15 H27 N6 O7 P S CSCC[C@@H]....
8 1PFY ic50 ~ 7 nM MSP C15 H25 N7 O7 S2 CSCC[C@@H]....
9 3H99 - MET C5 H11 N O2 S CSCC[C@@H]....
10 1P7P - MPH C4 H12 N O3 P S CSCC[C@H](....
70% Homology Family (10)
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 1PFU Kd = 1900 uM MPJ C4 H12 N O2 P S CSCC[C@H](....
4 1F4L - MET C5 H11 N O2 S CSCC[C@@H]....
5 3H9B - NOT C6 H12 N4 O2 C(CCN=[N+]....
6 1PFW - MF3 C5 H8 F3 N O2 S C(CSC(F)(F....
7 1PG0 Kd ~ 1 uM MOD C15 H27 N6 O7 P S CSCC[C@@H]....
8 1PFY ic50 ~ 7 nM MSP C15 H25 N7 O7 S2 CSCC[C@@H]....
9 3H99 - MET C5 H11 N O2 S CSCC[C@@H]....
10 1P7P - MPH C4 H12 N O3 P S CSCC[C@H](....
50% Homology Family (10)
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 1PFU Kd = 1900 uM MPJ C4 H12 N O2 P S CSCC[C@H](....
4 1F4L - MET C5 H11 N O2 S CSCC[C@@H]....
5 3H9B - NOT C6 H12 N4 O2 C(CCN=[N+]....
6 1PFW - MF3 C5 H8 F3 N O2 S C(CSC(F)(F....
7 1PG0 Kd ~ 1 uM MOD C15 H27 N6 O7 P S CSCC[C@@H]....
8 1PFY ic50 ~ 7 nM MSP C15 H25 N7 O7 S2 CSCC[C@@H]....
9 3H99 - MET C5 H11 N O2 S CSCC[C@@H]....
10 1P7P - MPH C4 H12 N O3 P S CSCC[C@H](....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MSP; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 MSP 1 1
2 MOD 0.589286 0.840426
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PFY; Ligand: MSP; Similar sites found: 43
This union binding pocket(no: 1) in the query (biounit: 1pfy.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1U4J MAN 0.03284 0.40686 None
2 3AFH GSU 0.000002023 0.49891 2.04918
3 3COW 52H 0.000009007 0.41365 2.32558
4 1NUS NMN 0.0008399 0.45543 2.38095
5 1NUS APC 0.001954 0.43556 2.38095
6 2GK6 ADP 0.01318 0.42301 2.72232
7 4E28 9MZ 0.03231 0.4036 2.76923
8 5LLT DND 0.0007775 0.44134 2.8169
9 1JIL 485 0.003453 0.41873 3.09524
10 3UC5 ATP 0.01419 0.40157 3.18471
11 1HSR BHO 0.02563 0.40083 3.19767
12 2J1E NDG GAL 0.01392 0.42216 3.33333
13 2PID YSA 0.000005824 0.50201 3.99274
14 4A91 GLU 0.00006113 0.52752 4.02685
15 2GKS ADP 0.001922 0.42612 4.21245
16 3HL4 CDC 0.0002312 0.46954 4.23729
17 3ND6 ATP 0.003431 0.41604 4.71869
18 4MAF ADX 0.0002782 0.42431 4.9505
19 3G89 SAM 0.01032 0.41164 5.26316
20 3TY3 GGG 0.009488 0.43312 6.01093
21 1KQN NAD 0.0003051 0.45956 6.09319
22 4J75 TYM 0.0000009139 0.55592 6.11247
23 2X3F APC 0.00004773 0.48611 6.66667
24 2QTR NXX 0.00003773 0.43656 6.87831
25 1R6T TYM 0.000001932 0.46557 6.91824
26 3C8Z 5CA 0.00000001209 0.6547 7.00483
27 1V47 ADX 0.0002919 0.43432 7.44986
28 1R6U TYM 0.00002241 0.49351 7.55149
29 5EXE 5SR 0.002727 0.41751 7.93651
30 1J09 GLU 0.0001809 0.44014 8.33333
31 1J09 ATP 0.0002841 0.43236 8.33333
32 1N1D C2G 0.0005487 0.43793 8.52713
33 3IX1 NFM 0.02008 0.41341 9.60265
34 1K4M NAD 0.00008558 0.47401 9.85915
35 2XRH NIO 0.02619 0.41016 11
36 2H29 DND 0.0001089 0.47808 11.1111
37 3ZIU LSS 0.00000001031 0.61946 11.6152
38 1JZS MRC 0.0000002346 0.60632 12.3412
39 1O6B ADP 0.005652 0.43721 12.426
40 2EUG URA 0.03389 0.41486 12.6638
41 4NAT 2W5 0.006863 0.40921 13.125
42 2V0C LEU LMS 0.000000004887 0.63201 14.7005
43 2PS1 ORO 0.01912 0.41025 16.3717
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