Receptor
PDB id Resolution Class Description Source Keywords
2AJH 2.4 Å EC: 6.1.1.4 CRYSTAL STRUCTURE OF THE EDITING DOMAIN OF E. COLI LEUCYL- TRNA SYNTHETASE COMPLEXES WITH METHIONINE ESCHERICHIA COLI EDITING DOMAIN LEUCYL-TRNA SYNTHETASE LIGASE
Ref.: CRYSTAL STRUCTURES OF THE EDITING DOMAIN OF ESCHERICHIA COLI LEUCYL-TRNA SYNTHETASE AND ITS COMPLEXES WITH MET AND ILE REVEAL A LOCK-AND-KEY MECHANISM FOR AMINO ACID DISCRIMINATION BIOCHEM.J. V. 394 399 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MET A:501;
B:601;
Valid;
Valid;
none;
none;
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149.211 C5 H11 N O2 S CSCC[...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2AJH 2.4 Å EC: 6.1.1.4 CRYSTAL STRUCTURE OF THE EDITING DOMAIN OF E. COLI LEUCYL- TRNA SYNTHETASE COMPLEXES WITH METHIONINE ESCHERICHIA COLI EDITING DOMAIN LEUCYL-TRNA SYNTHETASE LIGASE
Ref.: CRYSTAL STRUCTURES OF THE EDITING DOMAIN OF ESCHERICHIA COLI LEUCYL-TRNA SYNTHETASE AND ITS COMPLEXES WITH MET AND ILE REVEAL A LOCK-AND-KEY MECHANISM FOR AMINO ACID DISCRIMINATION BIOCHEM.J. V. 394 399 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2AJH - MET C5 H11 N O2 S CSCC[C@@H]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2AJH - MET C5 H11 N O2 S CSCC[C@@H]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2AJH - MET C5 H11 N O2 S CSCC[C@@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MET; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 MET 1 1
2 MED 1 1
3 DBB 0.518519 0.655172
4 ABA 0.518519 0.655172
5 2FM 0.514286 0.666667
6 NVA 0.5 0.758621
7 MF3 0.5 0.647059
8 DAB 0.466667 0.636364
9 HSE 0.466667 0.617647
10 SME 0.457143 0.717949
11 MHO 0.457143 0.717949
12 HCS 0.451613 0.733333
13 API 0.451613 0.606061
14 CDT 0.447368 0.756757
15 2MM 0.444444 0.657143
16 NLE 0.441176 0.766667
17 ONL 0.441176 0.71875
18 UN1 0.428571 0.606061
19 11C 0.428571 0.606061
20 MSE 0.428571 0.9
21 GGL 0.424242 0.625
22 GLU 0.424242 0.625
23 DGL 0.424242 0.625
24 CBH 0.418605 0.685714
25 ORN 0.411765 0.65625
26 AME 0.410256 0.771429
27 FME 0.410256 0.84375
28 LEU 0.40625 0.666667
29 CYS 0.4 0.666667
30 C2N 0.4 0.633333
31 DCY 0.4 0.666667
32 JM6 0.4 0.7
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2AJH; Ligand: MET; Similar sites found: 88
This union binding pocket(no: 1) in the query (biounit: 2ajh.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5B0W 22B 0.04964 0.40309 2.04082
2 1TPY SAH 0.009004 0.43474 2.55102
3 1MXH NAP 0.02101 0.43178 2.55102
4 2G5C NAD 0.03177 0.40509 2.55102
5 2ED4 FAD 0.03058 0.40999 2.68456
6 3IT7 TLA 0.001526 0.43524 2.74725
7 5IDM ANP 0.0163 0.41562 2.7933
8 4RL4 PPV 0.0009463 0.46717 3.06122
9 4P8K 38C 0.03844 0.42041 3.06122
10 4GCZ ADP 0.01073 0.41851 3.06122
11 2C0U FAD NBT 0.03181 0.41625 3.06122
12 5BO9 SIA GAL NGS 0.04778 0.40207 3.06122
13 4KVX ACO 0.03896 0.40209 3.20513
14 4CUB GAL NAG 0.003924 0.40042 3.27869
15 3A0T ADP 0.01509 0.41931 3.28947
16 5AHW CMP 0.01208 0.41494 3.40136
17 5GXU FAD 0.01692 0.42541 3.57143
18 3QFS NAP 0.03689 0.4156 3.57143
19 3QFS FAD 0.03689 0.4156 3.57143
20 5BW4 SAM 0.01843 0.4116 3.57143
21 3MHP FAD 0.01658 0.41097 3.57143
22 2ZKJ ADP 0.04968 0.40678 3.57143
23 1SB8 NAD 0.009478 0.45799 4.08163
24 1SB8 UD2 0.01071 0.45799 4.08163
25 1TI7 NAP 0.009552 0.42709 4.08163
26 1GR0 NAD 0.03057 0.41335 4.08163
27 1DL5 SAH 0.02547 0.4112 4.08163
28 2GZ3 NAP 0.04353 0.40695 4.08163
29 3UYK 0CX 0.04443 0.40615 4.08163
30 3LVW GSH 0.04629 0.40488 4.08163
31 2VUT NAD 0.0306 0.40044 4.08163
32 5VC5 96M 0.0214 0.41486 4.59184
33 1G0N NDP 0.0459 0.40757 4.59184
34 1Q0S SAH 0.02841 0.40744 4.59184
35 2GWD GLU 0.01815 0.40024 4.59184
36 1L3I SAH 0.0149 0.42643 4.6875
37 2WFG ZZB 0.000003549 0.60799 5.10204
38 5D63 FUC GAL GLA 0.01715 0.42574 5.10204
39 4COL DTP 0.01461 0.41144 5.10204
40 3L2B B4P 0.03276 0.41013 5.10204
41 4KIB SAH 0.02268 0.40317 5.10204
42 4KRI SAH 0.03092 0.40141 5.10204
43 3OID NDP 0.04212 0.4051 5.42636
44 2BZG SAH 0.005648 0.43964 5.61225
45 4WQM FAD 0.006593 0.43892 5.61225
46 1KPH SAH 0.00834 0.43682 5.61225
47 5ECP ATP 0.04325 0.41095 5.61225
48 5ECP JAA 0.04175 0.41095 5.61225
49 5ECP MET 0.04175 0.41095 5.61225
50 3BGD SAH 0.005831 0.44364 6.12245
51 4NMC FAD 0.03169 0.4224 6.12245
52 4NMC 2OP 0.03636 0.41847 6.12245
53 3LCC SAH 0.005451 0.43649 6.63265
54 3H4V NAP 0.03221 0.40951 6.63265
55 1C3Q TZE 0.02687 0.40751 6.63265
56 3WXL ADP 0.0009652 0.45085 7.14286
57 1QX4 FAD 0.03899 0.40671 7.14286
58 4A1O JLN 0.02734 0.40345 7.14286
59 5CGE 51F 0.003761 0.43168 7.65306
60 5H5J FAD 0.01091 0.42253 8.16327
61 5KF6 TFB 0.03224 0.41863 8.16327
62 5KF6 FAD 0.03224 0.41863 8.16327
63 4J36 FAD 0.04507 0.40718 8.19277
64 4DQL NAP 0.02327 0.42661 8.67347
65 5FA8 SAM 0.02128 0.41298 8.69565
66 1KOJ PAN 0.02597 0.40541 9.18367
67 2PWY SAH 0.02495 0.40815 9.68992
68 4V1T ADP 0.01245 0.40928 9.69388
69 1GKZ ADP 0.03167 0.40134 9.69388
70 1VBO MAN MAN MAN 0.008218 0.40437 10.0671
71 1KRH FAD 0.02442 0.40337 10.7143
72 2GVC FAD 0.02913 0.41798 11.2245
73 3FJO FAD 0.02285 0.40141 11.2245
74 1Z4O GL1 0.01338 0.42302 11.7347
75 4A6F SEP 0.003125 0.40001 12.5
76 4EN4 GT0 0.0458 0.40678 12.7551
77 4EN4 GT1 0.0458 0.40678 12.7551
78 4EN4 ATP 0.0458 0.40678 12.7551
79 4O8A FAD 0.02719 0.41985 13.7755
80 1TIW TFB 0.03731 0.41906 13.7755
81 1OTH PAO 0.01572 0.41428 15.3061
82 5G1N PAL 0.01786 0.40281 15.3061
83 2V77 PAY 0.02185 0.40243 17.3469
84 3NZW BOC TY5 ALA RE0 ABN 0.02252 0.40742 19.898
85 1WK9 TSB 0.0000008011 0.62527 21.2329
86 3TDH AMP 0.02035 0.40505 21.9388
87 1WK8 VMS 0.0000009142 0.61442 34.0206
88 4M1U MBG A2G 0.01693 0.42165 40
Pocket No.: 2; Query (leader) PDB : 2AJH; Ligand: MET; Similar sites found: 61
This union binding pocket(no: 2) in the query (biounit: 2ajh.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL GLC 0.00762 0.4138 None
2 2BOS GLA GAL GLC NBU 0.007842 0.41358 None
3 3U2U UDP 0.03766 0.41068 None
4 4CKU P2F 0.04041 0.41043 1.53061
5 4ZCC NAI 0.03347 0.4243 2.55102
6 4ZCC FAD 0.03347 0.4243 2.55102
7 2E5V FAD 0.02894 0.42366 2.55102
8 3GGO ENO 0.02986 0.41478 2.55102
9 3GGO NAI 0.02986 0.41478 2.55102
10 4POO SAM 0.02462 0.4129 2.55102
11 4PNE SAH 0.03076 0.40458 2.55102
12 1E6E FAD 0.04575 0.40417 2.6087
13 3V1U NAD 0.03361 0.40248 3.06122
14 2X61 NGA GAL SIA 0.04653 0.40037 3.06122
15 5N5D SAM 0.02592 0.40488 3.09735
16 1HXD BTN 0.01544 0.40993 3.57143
17 3CIF G3H 0.03784 0.40912 3.57143
18 2V6K TGG 0.02439 0.40478 3.57143
19 2O4C NAD 0.0353 0.40212 3.57143
20 3CIF NAD 0.03794 0.40164 3.57143
21 2CNT COA 0.0199 0.4202 3.75
22 3GRU AMP 0.007062 0.43313 4.08163
23 2WSB NAD 0.01777 0.42992 4.08163
24 1EU1 MGD 0.04336 0.41019 4.08163
25 4MO2 FDA 0.0325 0.41401 4.59184
26 1G0N PHH 0.03953 0.41248 4.59184
27 3K87 FAD 0.02221 0.41764 4.86486
28 1DSS NAD 0.02858 0.40721 5.10204
29 2YYY NAP 0.04557 0.40359 5.10204
30 2XVF FAD 0.0372 0.4148 5.61225
31 5X40 ACP 0.01981 0.40401 5.61225
32 3TKI S25 0.04011 0.42169 6.12245
33 1J0D 5PA 0.02168 0.41648 6.12245
34 3DAG FEG 0.03172 0.40537 6.12245
35 2H8H H8H 0.01839 0.4043 6.12245
36 5K6A NAP 0.03013 0.40859 6.63265
37 5JDC NAP 0.02964 0.40746 6.63265
38 2WD7 NAP 0.03302 0.40504 6.63265
39 4CM9 NAP 0.03888 0.40305 6.63265
40 5JDI NAP 0.03736 0.40157 6.63265
41 4CLR NAP 0.03925 0.40008 6.63265
42 5U98 1KX 0.04593 0.4106 7.14286
43 5LOG SAH 0.01965 0.40322 7.14286
44 2ZPA ACO 0.03735 0.40015 7.14286
45 2IVF MD1 0.04647 0.41021 7.47664
46 4GA6 AMP 0.01685 0.41141 8.16327
47 2VYN NAD 0.03752 0.40417 8.16327
48 3ZOD HQE 0.02297 0.40943 8.37696
49 4DQL FAD 0.01166 0.42565 8.67347
50 1I0S NAP 0.02215 0.41902 8.87574
51 1I0S FMN 0.01918 0.41616 8.87574
52 2X3F APC 0.02761 0.40697 9.69388
53 2R5N R5P 0.04679 0.40486 9.69388
54 2R5N TPP 0.04991 0.40341 9.69388
55 2AMT 1AA 0.02152 0.41392 10.6918
56 3T3C 017 0.0382 0.40271 11.1111
57 4HIA FMN 0.04112 0.40471 11.3636
58 5COU ATP 0.01577 0.40734 11.7347
59 2HNK SAH 0.0217 0.40579 16.318
60 1CDO NAD 0.03305 0.40381 19.3878
61 1LSS NAD 0.02237 0.40734 25.7143
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