Receptor
PDB id Resolution Class Description Source Keywords
3F8K 1.84 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF PROTEIN ACETYLTRANSFERASE (PAT) FROM SULFOLOBUS SOLFATARICUS SULFOLOBUS SOLFATARICUS P2 GCN5-RELATED N-ACETYLTRANSFERASE
Ref.: STRUCTURE AND BIOCHEMICAL CHARACTERIZATION OF PROTEIN ACETYLTRANSFERASE FROM SULFOLOBUS SOLFATARICUS. J.BIOL.CHEM. V. 284 19412 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:301;
Valid;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3F8K 1.84 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF PROTEIN ACETYLTRANSFERASE (PAT) FROM SULFOLOBUS SOLFATARICUS SULFOLOBUS SOLFATARICUS P2 GCN5-RELATED N-ACETYLTRANSFERASE
Ref.: STRUCTURE AND BIOCHEMICAL CHARACTERIZATION OF PROTEIN ACETYLTRANSFERASE FROM SULFOLOBUS SOLFATARICUS. J.BIOL.CHEM. V. 284 19412 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 3F8K - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 3F8K - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 3F8K - 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 : 3F8K; Ligand: COA; Similar sites found: 119
This union binding pocket(no: 1) in the query (biounit: 3f8k.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2IL4 COA 0.000001979 0.577 None
2 1QSN COA 0.000005627 0.54313 None
3 1QSR ACO 0.00000586 0.51113 None
4 1Q2D COA 0.000003234 0.49408 None
5 4R2I ANP 0.001276 0.47411 None
6 1Q2C COA 0.0001987 0.45248 None
7 4YDS ATP 0.009888 0.42799 None
8 2B6N ALA PRO THR 0.02049 0.40979 None
9 3TK1 GDP 0.02367 0.40821 None
10 2VWA PTY 0.0285 0.40712 None
11 5AHO TLA 0.04415 0.4045 None
12 1M4I KAN 0.0000321 0.51071 1.875
13 1M4I COA 0.0000321 0.51071 1.875
14 1M4I PAP 0.0000321 0.51071 1.875
15 1G6H ADP 0.002024 0.47495 1.875
16 4UA3 COA 0.000007647 0.53132 2.5
17 4PPF FLC 0.0002359 0.52988 2.5
18 1YRE COA 0.0003238 0.42598 2.5
19 5N1X 8HH 0.0000004557 0.68426 2.54237
20 1KUV CA5 0.0000006057 0.57529 3.125
21 1JJ7 ADP 0.002073 0.4725 3.125
22 1XP8 AGS 0.00645 0.43271 3.125
23 5V4R MGT 0.01372 0.42605 3.125
24 2WJG GDP 0.02152 0.40221 3.125
25 4RI1 ACO 0.00009662 0.45769 3.75
26 3HYW DCQ 0.02928 0.40912 3.75
27 1SKQ GDP 0.02318 0.40451 3.75
28 2ZPA ACO 0.0000001354 0.57855 4.375
29 4U9W COA 0.000000237 0.56573 4.375
30 1GHE ACO 0.0000012 0.54757 4.375
31 4V3I ASP LEU THR ARG PRO 0.01167 0.42996 4.375
32 2DPY ADP 0.0106 0.42641 4.375
33 5UGW GSH 0.008798 0.42527 4.375
34 4ZGM 32M 0.02713 0.41585 4.91803
35 4B5P ACO 0.00003877 0.4924 5
36 5E5U MLI 0.01924 0.42858 5
37 5M04 GDP 0.02073 0.40699 5
38 3N5C GDP 0.0223 0.40144 5
39 2VEZ G6P 0.000002378 0.48694 5.625
40 2VEZ ACO 0.000004342 0.48429 5.625
41 1JI0 ATP 0.008166 0.43231 5.625
42 3RC3 ANP 0.008557 0.4265 5.625
43 5TCI MLI 0.02348 0.41443 5.625
44 4B47 GDP 0.0235 0.4042 5.625
45 4C2C ALA ALA ALA 0.03703 0.40102 5.625
46 4J0Q GDP 0.02821 0.40016 5.625
47 1S7N COA 0.00001794 0.5154 6.25
48 3NHB ADP 0.007933 0.43657 6.25
49 4C2Z MYA 0.000009408 0.42539 6.25
50 3DTU DXC 0.01078 0.42446 6.25
51 5KSP GDP 0.01854 0.40164 6.25
52 4Q3F TLA 0.002946 0.46391 6.83761
53 4I90 CHT 0.00941 0.42643 6.875
54 3B9Q MLI 0.01442 0.40341 6.875
55 2WHX ADP 0.03357 0.40239 6.875
56 4AFK FLC 0.03119 0.40132 6.875
57 4RW3 TDA 0.004408 0.45664 7.5
58 4RW3 PLM 0.01371 0.41947 7.5
59 3TO7 COA 0.000001046 0.55243 8.125
60 4H6U ACO 0.00001855 0.50941 8.125
61 3B5J 12D 0.007852 0.4332 8.125
62 4KVX ACO 0.00000008036 0.60046 8.33333
63 3R96 AMP 0.000004814 0.54597 8.75
64 3R96 ACO 0.000004814 0.54597 8.75
65 3QDY CBS 0.02042 0.40123 9.09091
66 4MPO AMP 0.01049 0.43026 9.15033
67 2VZZ SCA 0.00000001403 0.57493 9.375
68 4DKX GDP 0.01366 0.41201 9.375
69 4NSQ COA 0.000002184 0.56794 10
70 1CM0 COA 0.000009693 0.55217 10
71 5H86 BCO 0.000002864 0.49985 10
72 3CV2 COA 0.00793 0.43493 10
73 2ZR9 DTP 0.007421 0.4251 10
74 1BOB ACO 0.0000002043 0.57876 10.625
75 1N71 COA 0.000001261 0.565 10.625
76 5GVR LMR 0.004827 0.42316 10.625
77 3PQC GDP 0.0151 0.41841 10.625
78 4YMU ATP 0.02112 0.40658 10.625
79 2W58 ADP 0.005897 0.44608 11.25
80 3B6R CRN 0.01661 0.40569 11.25
81 3R6K FUC GAL GLA 0.03695 0.40792 11.875
82 3G2Y GF4 0.03403 0.40631 11.875
83 1GXU 2HP 0.0001779 0.49259 12.0879
84 5GK9 ACO 0.000001686 0.51545 12.5
85 2CBZ ATP 0.001707 0.47223 12.5
86 2OG2 MLI 0.004896 0.41397 12.5
87 4PSW COA 0.0000005123 0.51433 13.125
88 1IYK MYA 0.00002314 0.44821 13.125
89 2AWN ADP 0.0006629 0.49784 13.75
90 2Q4V ACO 0.00000009512 0.57109 14.375
91 5K04 COA 0.0000005852 0.56633 14.375
92 4QC6 30N 0.0000001568 0.58997 15
93 2B4B COA 0.0000005005 0.58226 15
94 2B4D COA 0.0000009537 0.52899 15
95 3LGS SAH 0.01181 0.41111 15
96 4AG5 ADP 0.02861 0.40589 15
97 1QSM ACO 0.00000004608 0.5827 17.1053
98 3SXN COA 0.00002091 0.50722 17.5
99 3LRE ADP 0.01215 0.42594 18.75
100 2CNT COA 0.00000008936 0.59331 21.875
101 3EF0 ALF 0.02104 0.41962 22.5
102 1I4D GDP 0.019 0.40892 23.2143
103 4ONT SIA GAL BGC 0.009059 0.42894 23.75
104 2WPX ACO 0.0000003369 0.52735 24.375
105 1WWZ ACO 0.00000009233 0.60286 24.5283
106 2WPW ACO 0.0000004397 0.60696 25
107 4C2X NHW 0.00001052 0.53583 26.25
108 3TE4 ACO 0.00001682 0.50603 26.25
109 5HGZ ACO 0.0000003436 0.57214 26.875
110 1LES GLC FRU 0.03287 0.4019 26.9231
111 5JPH COA 0.000007262 0.4968 27.0833
112 2VBQ BSJ 0.0000002821 0.4909 27.5
113 1I1D COA 0.0000002035 0.57882 28.125
114 1I1D 16G 0.0000004054 0.50707 28.125
115 2YNC YNC 0.000009353 0.53208 28.75
116 1IID NHM 0.00007605 0.49868 28.75
117 3D2M COA 0.0000002699 0.52731 32.5
118 4AG9 COA 0.000006461 0.4477 36.25
119 1V0C KNC 0.000000103 0.40782 38.125
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