Receptor
PDB id Resolution Class Description Source Keywords
3SXN 2.03 Å NON-ENZYME: OTHER MYCOBACTERIUM TUBERCULOSIS EIS PROTEIN INITIATES MODULATION IMMUNE RESPONSES BY ACETYLATION OF DUSP16/MKP-7 MYCOBACTERIUM SMEGMATIS GNAT FOLD ACETYLTRANSFERASE ACETYL COA BINDING TRANSFERAS
Ref.: MYCOBACTERIUM TUBERCULOSIS EIS PROTEIN INITIATES SU OF HOST IMMUNE RESPONSES BY ACETYLATION OF DUSP16/M PROC.NATL.ACAD.SCI.USA V. 109 7729 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:500;
B:500;
C:500;
D:500;
E:500;
F:500;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SXN 2.03 Å NON-ENZYME: OTHER MYCOBACTERIUM TUBERCULOSIS EIS PROTEIN INITIATES MODULATION IMMUNE RESPONSES BY ACETYLATION OF DUSP16/MKP-7 MYCOBACTERIUM SMEGMATIS GNAT FOLD ACETYLTRANSFERASE ACETYL COA BINDING TRANSFERAS
Ref.: MYCOBACTERIUM TUBERCULOSIS EIS PROTEIN INITIATES SU OF HOST IMMUNE RESPONSES BY ACETYLATION OF DUSP16/M PROC.NATL.ACAD.SCI.USA V. 109 7729 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3SXN - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3SXN - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 5EBV ic50 = 0.238 uM 5LR C22 H24 Cl N3 O2 S CC1=C(S(=O....
3 5TVJ ic50 = 0.08 uM 7LF C22 H18 F N2 O Cc1ccc(cc1....
4 5EC4 ic50 = 0.234 uM 5LQ C17 H22 Cl N3 O3 S CC1=C(S(=O....
5 5IV0 ic50 = 5.8 uM 6E9 C16 H15 N3 O5 S CN(c1cccc(....
6 3R1K - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3SXN - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 5EBV ic50 = 0.238 uM 5LR C22 H24 Cl N3 O2 S CC1=C(S(=O....
3 5TVJ ic50 = 0.08 uM 7LF C22 H18 F N2 O Cc1ccc(cc1....
4 5EC4 ic50 = 0.234 uM 5LQ C17 H22 Cl N3 O3 S CC1=C(S(=O....
5 5IV0 ic50 = 5.8 uM 6E9 C16 H15 N3 O5 S CN(c1cccc(....
6 3R1K - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: COA; Similar ligands found: 197
No: Ligand ECFP6 Tc MDL keys Tc
1 COA 1 1
2 0T1 0.894737 0.976744
3 DCA 0.893805 0.954023
4 COS 0.887931 0.977012
5 ETB 0.877193 0.920455
6 CAO 0.871795 0.965909
7 AMX 0.871795 0.988235
8 30N 0.871795 0.913979
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 FAM 0.857143 0.954545
12 ACO 0.857143 0.965909
13 FCX 0.857143 0.94382
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 CA6 0.836066 0.885417
18 SOP 0.836066 0.977012
19 MCD 0.836066 0.954545
20 COK 0.836066 0.977012
21 OXK 0.836066 0.977012
22 NMX 0.829268 0.903226
23 CO6 0.829268 0.977012
24 CMC 0.829268 0.977012
25 1VU 0.829268 0.965909
26 CAJ 0.822581 0.954545
27 SCD 0.822581 0.976744
28 2MC 0.822581 0.934066
29 2CP 0.81746 0.965909
30 BCO 0.816 0.977012
31 3HC 0.816 0.988372
32 1HE 0.816 0.955056
33 MLC 0.816 0.977012
34 A1S 0.816 0.977012
35 IVC 0.816 0.988372
36 COD 0.810345 0.988235
37 CAA 0.809524 0.988372
38 COO 0.809524 0.977012
39 MCA 0.809524 0.965909
40 YE1 0.809524 0.965517
41 SCA 0.80315 0.977012
42 MC4 0.80315 0.923913
43 IRC 0.796875 0.988372
44 3CP 0.796875 0.977012
45 CA8 0.796875 0.885417
46 BYC 0.796875 0.977012
47 COW 0.796875 0.965909
48 2KQ 0.796875 0.955056
49 COF 0.796875 0.955056
50 HGG 0.796875 0.977012
51 1GZ 0.796875 0.965909
52 4CA 0.790698 0.965909
53 FAQ 0.790698 0.977012
54 BCA 0.790698 0.965909
55 GRA 0.784615 0.977012
56 HXC 0.784615 0.955056
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 1CZ 0.772727 0.965909
60 CO8 0.772727 0.955056
61 S0N 0.772727 0.954545
62 2NE 0.772727 0.955056
63 CIC 0.772727 0.977012
64 0FQ 0.766917 0.977012
65 ST9 0.766917 0.955056
66 4CO 0.766917 0.965909
67 UCC 0.766917 0.955056
68 MFK 0.766917 0.955056
69 DCC 0.766917 0.955056
70 MYA 0.766917 0.955056
71 5F9 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 CS8 0.755556 0.944444
75 WCA 0.755556 0.955056
76 4KX 0.75 0.944444
77 UOQ 0.75 0.955056
78 NHW 0.75 0.955056
79 HDC 0.75 0.955056
80 NHM 0.75 0.955056
81 HFQ 0.744526 0.955056
82 MRS 0.744526 0.955056
83 MRR 0.744526 0.955056
84 DAK 0.73913 0.944444
85 YNC 0.73913 0.965909
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 1HA 0.713287 0.955056
89 01K 0.708333 0.977012
90 COT 0.703448 0.977012
91 CCQ 0.695652 0.934066
92 CA3 0.693878 0.977012
93 CA5 0.671053 0.934066
94 UCA 0.666667 0.955056
95 93P 0.666667 0.965909
96 CO7 0.664234 0.977012
97 93M 0.64557 0.965909
98 OXT 0.634146 0.913979
99 5TW 0.607143 0.913979
100 4BN 0.607143 0.913979
101 PAP 0.603604 0.811765
102 JBT 0.598837 0.894737
103 BSJ 0.592814 0.944444
104 HMG 0.581081 0.943182
105 COA MYR 0.573333 0.922222
106 PLM COA 0.573333 0.922222
107 COA PLM 0.573333 0.922222
108 A3P 0.54955 0.8
109 PPS 0.547009 0.752688
110 0WD 0.521739 0.788889
111 RFC 0.490683 0.955056
112 SFC 0.490683 0.955056
113 191 0.490196 0.865979
114 3AM 0.482143 0.788235
115 PTJ 0.48062 0.872093
116 ACE SER ASP ALY THR NH2 COA 0.478261 0.932584
117 4PS 0.477477 0.682353
118 A22 0.468254 0.813953
119 A2D 0.465517 0.802326
120 PUA 0.462585 0.820225
121 PAJ 0.460938 0.883721
122 AGS 0.459016 0.806818
123 SAP 0.459016 0.806818
124 ATR 0.459016 0.8
125 3OD 0.458015 0.825581
126 ADP 0.453782 0.823529
127 A2R 0.448819 0.813953
128 BA3 0.445378 0.802326
129 NA7 0.442748 0.858824
130 OAD 0.442748 0.825581
131 ATP 0.442623 0.823529
132 AP5 0.441667 0.802326
133 B4P 0.441667 0.802326
134 APR 0.439024 0.802326
135 5FA 0.439024 0.823529
136 2A5 0.439024 0.847059
137 AQP 0.439024 0.823529
138 AR6 0.439024 0.802326
139 AN2 0.438017 0.813953
140 48N 0.435714 0.808989
141 M33 0.434426 0.813953
142 SRP 0.429688 0.837209
143 ANP 0.428571 0.804598
144 ADQ 0.427481 0.804598
145 YLB 0.426573 0.908046
146 YLP 0.425532 0.886364
147 5AL 0.425197 0.813953
148 7D3 0.425 0.793103
149 AD9 0.424 0.804598
150 APU 0.423611 0.786517
151 7D4 0.422764 0.793103
152 CA0 0.422764 0.804598
153 25L 0.422222 0.813953
154 ATF 0.421875 0.795455
155 NJP 0.421769 0.806818
156 A2P 0.421488 0.788235
157 A A A 0.421053 0.813953
158 8QN 0.419847 0.813953
159 PNS 0.419643 0.682353
160 ACP 0.419355 0.825581
161 NDP 0.417808 0.788889
162 ACQ 0.417323 0.825581
163 A1R 0.416667 0.882353
164 ATP A A A 0.416058 0.770115
165 A 0.415254 0.8
166 AMP 0.415254 0.8
167 FYA 0.414815 0.813953
168 1ZZ 0.414815 0.842697
169 TXA 0.414815 0.816092
170 NB8 0.414815 0.808989
171 AHX 0.413534 0.829545
172 DLL 0.413534 0.793103
173 00A 0.413534 0.758242
174 PAX 0.412903 0.793478
175 OMR 0.409722 0.853933
176 25A 0.409091 0.802326
177 OOB 0.409091 0.793103
178 NPW 0.408163 0.822222
179 WAQ 0.407407 0.860465
180 A A 0.407407 0.781609
181 TAT 0.40625 0.816092
182 4AD 0.406015 0.827586
183 AMO 0.406015 0.837209
184 YAP 0.405797 0.806818
185 FA5 0.405797 0.816092
186 TXP 0.405405 0.829545
187 ABM 0.404959 0.781609
188 PRX 0.404762 0.825581
189 ME8 0.404412 0.842697
190 BIS 0.404412 0.818182
191 AFH 0.404255 0.78022
192 J7V 0.403846 0.778947
193 NAI 0.402778 0.777778
194 ODP 0.402685 0.78022
195 ADX 0.4 0.752688
196 SRA 0.4 0.784091
197 AU1 0.4 0.804598
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SXN; Ligand: COA; Similar sites found: 123
This union binding pocket(no: 1) in the query (biounit: 3sxn.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XPL ACO 0.002625 0.42619 None
2 3B9Z CO2 0.0287 0.40203 1.28866
3 5FJJ MAN 0.006125 0.44218 1.89573
4 4B47 GDP 0.007191 0.42698 1.92837
5 2ZPT A3P 0.02117 0.40765 2.0339
6 1JI0 ATP 0.001367 0.46888 2.08333
7 1GHE ACO 0.000001263 0.55861 2.25989
8 4NON GDP 0.007888 0.42048 2.30769
9 5TIV A3P 0.01625 0.40492 2.37154
10 1KUV CA5 0.00000117 0.57527 2.41546
11 1GOJ ADP 0.002632 0.46024 2.53521
12 4AG5 ADP 0.005049 0.4434 2.55102
13 1IYK MYA 0.0000193 0.43892 2.55102
14 2ZW5 COA 0.0004448 0.44932 2.65781
15 4C2Z MYA 0.00000589 0.41928 2.68293
16 4RI1 ACO 0.00297 0.40942 2.68817
17 1TIQ COA 0.000000358 0.53277 2.77778
18 3TE4 ACO 0.00004265 0.49201 2.7907
19 3N29 GOL 0.02721 0.41735 2.87081
20 4AVB ACO 0.00001266 0.48481 3.003
21 1CJW COT 0.0000007973 0.57635 3.01205
22 2NCD ADP 0.006323 0.43792 3.09524
23 1SKQ GDP 0.009871 0.42008 3.21839
24 1GXU 2HP 0.0001223 0.51839 3.2967
25 1IID NHM 0.00006796 0.50993 3.31754
26 1N71 COA 0.0000009079 0.56593 3.33333
27 2AWN ADP 0.0004106 0.51081 3.41207
28 2Q4V ACO 0.000006756 0.48949 3.52941
29 2J5V PCA 0.02217 0.4231 3.54223
30 2ZPA ACO 0.000005583 0.52903 3.5545
31 2VEZ G6P 0.000002514 0.5589 3.68421
32 2VEZ ACO 0.00001 0.53102 3.68421
33 1P0H COA 0.00000573 0.58159 3.77358
34 1P0H ACO 0.000006003 0.58159 3.77358
35 1JJ7 ADP 0.001362 0.47997 3.84615
36 1G6H ADP 0.001401 0.4795 3.89105
37 4QC6 30N 0.0001508 0.45973 3.91061
38 2W58 ADP 0.001814 0.475 3.9604
39 5FVJ ACO 0.00000007343 0.61849 4.21687
40 1I4D GDP 0.007019 0.42751 4.46429
41 5HGZ ACO 0.0000004103 0.58172 4.52675
42 2B4B COA 0.000001347 0.55864 4.67836
43 2B4D COA 0.000007757 0.51363 4.67836
44 1BOB ACO 0.00002844 0.4807 4.6875
45 4PSW COA 0.00002438 0.47025 4.73186
46 2ZR9 DTP 0.004852 0.43079 4.87106
47 2GDJ ANP 0.00455 0.43215 4.92424
48 2WSA MYA 0.00002128 0.56759 4.9763
49 2WSA 646 0.00002128 0.56759 4.9763
50 4UA3 COA 0.0000009158 0.55184 5.15464
51 4R3L COA 0.0002916 0.48034 5.20231
52 3D2M COA 0.0000008468 0.49557 5.21327
53 4R43 GDP 0.01602 0.4054 5.21327
54 4LAE 1VM 0.02643 0.40168 5.38922
55 4LAE NAP 0.02643 0.40168 5.38922
56 5GK9 ACO 0.000006955 0.53388 5.43478
57 3HYW DCQ 0.02298 0.40068 5.45024
58 1S9D GDP 0.01449 0.40364 5.4878
59 2OG2 MLI 0.0006522 0.4769 5.57103
60 4CVN ADP 0.01402 0.4169 5.75916
61 2XT3 ADP 0.002565 0.46135 5.81395
62 3A1S GDP 0.01516 0.4027 5.81395
63 3RC3 ANP 0.002123 0.4535 5.92417
64 2IYL GDP 0.01066 0.41407 5.92417
65 4B5P ACO 0.000005371 0.53868 6
66 2WPW ACO 0.000001855 0.57323 6.19469
67 2WPX ACO 0.0000008505 0.53611 6.19469
68 3IX9 MTX 0.01339 0.40528 6.31579
69 3TO7 COA 0.0000133 0.51769 6.52174
70 3B9Q MLI 0.002343 0.45595 6.62252
71 4ORM ORO 0.03487 0.40321 6.98254
72 4ORM 2V6 0.03487 0.40321 6.98254
73 4ORM FMN 0.03487 0.40321 6.98254
74 4JLS 3ZE 0.02549 0.4052 7.23684
75 2DPY ADP 0.007371 0.43129 7.34597
76 4LC1 GDP 0.01883 0.40196 7.58294
77 1S7N COA 0.00003988 0.48518 7.69231
78 4BQS ADP 0.01536 0.40631 7.95455
79 2F67 12B 0.02587 0.40037 8.07453
80 3B5J 12D 0.008153 0.42904 8.23045
81 2WJG GDP 0.008467 0.41897 8.51064
82 2CHT TSA 0.02406 0.40476 8.66142
83 2X7I CIT 0.007296 0.42213 9.09091
84 1ZJ6 G3D 0.01627 0.40123 9.09091
85 4U9W COA 0.002233 0.44187 9.17874
86 5SWI BMA 0.0157 0.40425 9.47867
87 4C2X NHW 0.000006119 0.55684 10
88 3GUZ PAF 0.04016 0.40179 10.2273
89 3IA4 MTX 0.007746 0.41264 10.4938
90 1I1D COA 0.000003729 0.51564 10.559
91 1I1D 16G 0.000008873 0.45463 10.559
92 4KVX ACO 0.000002077 0.55415 10.8974
93 2YNE YNE 0.00003392 0.55847 10.9375
94 2YNE NHW 0.00003392 0.55847 10.9375
95 2YNC YNC 0.000004866 0.55516 10.9375
96 4NSQ COA 0.0000002637 0.60366 11.0526
97 1M4I COA 0.000001732 0.57669 11.1374
98 1M4I PAP 0.000001732 0.57669 11.1374
99 1M4I KAN 0.000001732 0.57669 11.1374
100 1BO4 COA 0.0000001307 0.65336 11.3095
101 1CM0 COA 0.0000003064 0.6171 11.3095
102 4WZ6 ATP 0.007601 0.4344 11.3793
103 5H86 BCO 0.0000005727 0.58253 11.9048
104 3ZJ0 ACO 0.000006596 0.5306 12.6214
105 2JDC CAO 0.000001523 0.49757 13.0137
106 4UWJ 7L5 0.0000439 0.54072 13.5135
107 4UWJ MYA 0.0000439 0.54072 13.5135
108 4H6U ACO 0.00001369 0.51033 14
109 3PQC GDP 0.005561 0.43759 14.359
110 3NHB ADP 0.003908 0.44921 15.0327
111 3F8K COA 0.00002091 0.50722 17.5
112 4KOT CE3 0.00001559 0.53578 20.3704
113 1PUA COA 0.00000188 0.55898 20.8589
114 1QSR ACO 0.0000008029 0.56936 20.9877
115 1QSN COA 0.000006349 0.53602 20.9877
116 1Q2D COA 0.000001921 0.5238 20.9877
117 1Q2C COA 0.00001053 0.51749 20.9877
118 5JPH COA 0.0000008454 0.55389 24.3056
119 2CNT COA 0.0000001013 0.60481 25
120 1QSM ACO 0.000005407 0.49186 25.6579
121 2QN6 GDP 0.01024 0.41928 33.3333
122 4AG9 COA 0.000005184 0.47641 33.9394
123 2VBQ BSJ 0.000002965 0.44741 35.7576
Pocket No.: 2; Query (leader) PDB : 3SXN; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3sxn.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3SXN; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3sxn.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3SXN; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3sxn.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3SXN; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3sxn.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3SXN; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3sxn.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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