Receptor
PDB id Resolution Class Description Source Keywords
2J8R 1.55 Å EC: 2.-.-.- STRUCTURE OF P. AERUGINOSA ACETYLTRANSFERASE PA4866 SOLVED I WITH L-METHIONINE SULFOXIMINE PSEUDOMONAS AERUGINOSA GCN5 FAMILY PHOSPHINOTHRICIN METHIONINE SULFONE PSEUDOMONAERUGINOSA METHIONINE SULFOXIMINE N-ACETYL TRANSFERASE HYPOTHETICAL PROTEIN TRANSFERASE
Ref.: L-METHIONINE SULFOXIMINE, BUT NOT PHOSPHINOTHRICIN, SUBSTRATE FOR AN ACETYLTRANSFERASE (GENE PA4866) FR PSEUDOMONAS AERUGINOSA: STRUCTURAL AND FUNCTIONAL S BIOCHEMISTRY V. 46 1829 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AZI A:1174;
A:1175;
B:1173;
B:1174;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
42.02 N3 [N-]=...
GOL A:1001;
A:1173;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MSL A:1176;
B:1175;
Valid;
Valid;
none;
none;
submit data
180.225 C5 H12 N2 O3 S C[S@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2J8R 1.55 Å EC: 2.-.-.- STRUCTURE OF P. AERUGINOSA ACETYLTRANSFERASE PA4866 SOLVED I WITH L-METHIONINE SULFOXIMINE PSEUDOMONAS AERUGINOSA GCN5 FAMILY PHOSPHINOTHRICIN METHIONINE SULFONE PSEUDOMONAERUGINOSA METHIONINE SULFOXIMINE N-ACETYL TRANSFERASE HYPOTHETICAL PROTEIN TRANSFERASE
Ref.: L-METHIONINE SULFOXIMINE, BUT NOT PHOSPHINOTHRICIN, SUBSTRATE FOR AN ACETYLTRANSFERASE (GENE PA4866) FR PSEUDOMONAS AERUGINOSA: STRUCTURAL AND FUNCTIONAL S BIOCHEMISTRY V. 46 1829 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 2J8R - MSL C5 H12 N2 O3 S C[S@](=N)(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 2J8R - MSL C5 H12 N2 O3 S C[S@](=N)(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 2J8R - MSL C5 H12 N2 O3 S C[S@](=N)(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MSL; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 MSL 1 1
2 BSC 0.55 0.90566
3 P3S 0.5 0.859649
4 OCS 0.411765 0.603448
5 LBP 0.408163 0.786885
6 P2S 0.408163 0.783333
7 CCW 0.404255 0.704918
Similar Ligands (3D)
Ligand no: 1; Ligand: MSL; Similar ligands found: 173
No: Ligand Similarity coefficient
1 SEP 0.9834
2 3PG 0.9693
3 HPV 0.9652
4 CYX 0.9562
5 AKG 0.9533
6 13P 0.9525
7 AT3 0.9509
8 S2G 0.9500
9 GLU 0.9492
10 CHH 0.9488
11 GLN 0.9472
12 PGH 0.9468
13 OGA 0.9458
14 GPJ 0.9439
15 GPF 0.9439
16 7OD 0.9415
17 PSE 0.9400
18 2HG 0.9393
19 E4P 0.9383
20 NM3 0.9381
21 NM2 0.9381
22 LTL 0.9361
23 IP8 0.9352
24 9ON 0.9347
25 ONL 0.9325
26 2IT 0.9313
27 HG3 0.9302
28 CCE 0.9299
29 LUQ 0.9273
30 MHO 0.9273
31 CCD 0.9265
32 4LR 0.9256
33 FOM 0.9253
34 GP9 0.9233
35 152 0.9229
36 G3H 0.9191
37 LYN 0.9188
38 MET 0.9187
39 G3P 0.9179
40 RTK 0.9172
41 NSB 0.9158
42 ORN 0.9151
43 QMP 0.9147
44 NLE 0.9145
45 HGA 0.9145
46 11C 0.9141
47 DGN 0.9141
48 DHM 0.9140
49 1GP 0.9116
50 GUA 0.9104
51 LYS 0.9104
52 GVM 0.9101
53 MZT 0.9093
54 2FM 0.9084
55 DGL 0.9079
56 9GB 0.9076
57 1X4 0.9075
58 UN1 0.9064
59 KDG 0.9060
60 EOU 0.9060
61 7C3 0.9051
62 9YT 0.9049
63 3LR 0.9042
64 DZA 0.9039
65 ONH 0.9039
66 O45 0.9038
67 0VT 0.9027
68 DIR 0.9022
69 S8V 0.9021
70 HSX 0.9017
71 3YP 0.9011
72 DER 0.9010
73 LX1 0.9006
74 PC 0.9005
75 5RP 0.9001
76 OOG 0.8999
77 650 0.8990
78 MF3 0.8983
79 2JJ 0.8977
80 4TP 0.8972
81 DEZ 0.8969
82 PO6 0.8966
83 0L1 0.8952
84 5DL 0.8952
85 TIH 0.8946
86 DHI 0.8943
87 AMS 0.8941
88 TEG 0.8938
89 DXP 0.8933
90 MAJ 0.8903
91 DAL DAL 0.8894
92 EVF 0.8889
93 MPJ 0.8886
94 X1S 0.8886
95 5XB 0.8876
96 OEG 0.8871
97 MSE 0.8871
98 HIS 0.8864
99 HPS 0.8863
100 SYC 0.8858
101 ACA 0.8849
102 MEQ 0.8837
103 HHI 0.8827
104 BL0 0.8825
105 ALA ALA 0.8824
106 AG2 0.8822
107 N9J 0.8822
108 36E 0.8820
109 SHV 0.8816
110 RP5 0.8815
111 HC4 0.8810
112 AZM 0.8808
113 7BC 0.8802
114 URO 0.8792
115 J9N 0.8791
116 ARG 0.8780
117 BNF 0.8773
118 ILO 0.8766
119 49F 0.8762
120 268 0.8757
121 ENV 0.8755
122 PPY 0.8755
123 AHN 0.8754
124 KVV 0.8754
125 S7A 0.8750
126 LFC 0.8749
127 3HG 0.8748
128 PGA 0.8745
129 Q06 0.8727
130 SNU 0.8727
131 3OM 0.8721
132 PMF 0.8720
133 MLZ 0.8710
134 2O6 0.8710
135 NLP 0.8709
136 2BX 0.8707
137 NNH 0.8706
138 CCU 0.8702
139 A5E 0.8700
140 BNL 0.8689
141 B40 0.8674
142 KMH 0.8671
143 PBA 0.8669
144 PHU 0.8664
145 CPZ 0.8663
146 R2P 0.8661
147 JAW 0.8657
148 F06 0.8656
149 DPN 0.8652
150 MPH 0.8652
151 ESX 0.8643
152 F4E 0.8641
153 5SP 0.8633
154 GZ3 0.8632
155 NYL 0.8631
156 4LW 0.8623
157 1L5 0.8620
158 GCO 0.8618
159 ESP 0.8611
160 PHE 0.8609
161 HX4 0.8600
162 NF3 0.8596
163 LLH 0.8595
164 1SA 0.8591
165 A5P 0.8586
166 36Y 0.8585
167 6NT 0.8584
168 4NP 0.8564
169 JDN 0.8548
170 IWT 0.8539
171 NCT 0.8538
172 8K2 0.8524
173 M4T 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2J8R; Ligand: MSL; 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: 2j8r.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2J8R; Ligand: MSL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2j8r.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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