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Receptor
PDB id Resolution Class Description Source Keywords
3K9U 2.3 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF PAIA ACETYLTRANSFERASE (TA0374) FROM TH ACIDOPHILUM THERMOPLASMA ACIDOPHILUM THERMOPLASMA ACIDOPHILUM ACETYLTRANSFERASE STRUCTURAL GENOPSI-2 PROTEIN STRUCTURE INITIATIVE MIDWEST CENTER FOR STRGENOMICS MCSG TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF THE NOVEL PAIA N-ACETYLTRANSFE THERMOPLASMA ACIDOPHILUM INVOLVED IN THE NEGATIVE C SPORULATION AND DEGRADATIVE ENZYME PRODUCTION. PROTEINS V. 79 2566 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:164;
B:162;
Valid;
Valid;
none;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
BR A:162;
Invalid;
none;
submit data
79.904 Br [Br-]
CL A:160;
A:163;
B:160;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
NI A:161;
Part of Protein;
none;
submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3K9U 2.3 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF PAIA ACETYLTRANSFERASE (TA0374) FROM TH ACIDOPHILUM THERMOPLASMA ACIDOPHILUM THERMOPLASMA ACIDOPHILUM ACETYLTRANSFERASE STRUCTURAL GENOPSI-2 PROTEIN STRUCTURE INITIATIVE MIDWEST CENTER FOR STRGENOMICS MCSG TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF THE NOVEL PAIA N-ACETYLTRANSFE THERMOPLASMA ACIDOPHILUM INVOLVED IN THE NEGATIVE C SPORULATION AND DEGRADATIVE ENZYME PRODUCTION. PROTEINS V. 79 2566 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 3F0A - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 3K9U - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 3F0A - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 3K9U - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 3F0A - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 3K9U - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 178
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 CAO 0.898305 0.934066
4 COS 0.898305 0.944444
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 CO6 0.885246 0.988636
9 1VU 0.885246 0.977528
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 MLC 0.870968 0.966292
13 BCO 0.870968 0.966292
14 1HE 0.870968 0.966667
15 3HC 0.870968 0.977273
16 IVC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 MCA 0.864 0.977528
19 COO 0.864 0.966292
20 COK 0.861789 0.944444
21 COA 0.857143 0.965909
22 SCA 0.857143 0.966292
23 0T1 0.857143 0.94382
24 DCA 0.855932 0.94382
25 CMC 0.854839 0.944444
26 30N 0.85124 0.885417
27 HGG 0.850394 0.966292
28 BYC 0.850394 0.966292
29 COW 0.850394 0.955556
30 IRC 0.850394 0.977273
31 1GZ 0.850394 0.955556
32 BCA 0.84375 0.955556
33 FAQ 0.84375 0.966292
34 2CP 0.84252 0.955556
35 A1S 0.84127 0.966292
36 ETB 0.840336 0.932584
37 GRA 0.837209 0.966292
38 HXC 0.837209 0.988764
39 AMX 0.836066 0.954545
40 TGC 0.830769 0.955556
41 SCO 0.829268 0.94382
42 CMX 0.829268 0.94382
43 2NE 0.824427 0.945055
44 1CZ 0.824427 0.955556
45 CO8 0.824427 0.988764
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 COF 0.821705 0.923913
49 3CP 0.821705 0.944444
50 2KQ 0.821705 0.988764
51 MYA 0.818182 0.988764
52 ST9 0.818182 0.988764
53 UCC 0.818182 0.988764
54 DCC 0.818182 0.988764
55 MFK 0.818182 0.988764
56 5F9 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 7L1 0.814516 1
60 WCA 0.80597 0.945055
61 CS8 0.80597 0.977778
62 SCD 0.804688 0.94382
63 MCD 0.80315 0.966292
64 CA6 0.80315 0.896907
65 HDC 0.8 0.988764
66 4KX 0.8 0.934783
67 CIC 0.796992 0.944444
68 NMX 0.796875 0.875
69 MRR 0.794118 0.988764
70 MRS 0.794118 0.988764
71 4CO 0.791045 0.934066
72 0FQ 0.791045 0.944444
73 CAJ 0.790698 0.944444
74 YNC 0.788321 0.955556
75 DAK 0.788321 0.934783
76 0ET 0.785185 0.966667
77 01A 0.785185 0.904255
78 8Z2 0.782609 0.977778
79 HFQ 0.781022 0.923913
80 1CV 0.779412 0.966292
81 YE1 0.778626 0.933333
82 NHM 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 NHW 0.773723 0.966667
85 CA8 0.766917 0.877551
86 F8G 0.762238 0.946237
87 1HA 0.760563 0.945055
88 NHQ 0.746479 0.955056
89 S0N 0.744526 0.923077
90 CCQ 0.744526 0.945652
91 01K 0.743056 0.966292
92 COT 0.737931 0.944444
93 CA3 0.727891 0.944444
94 UCA 0.721854 0.988764
95 CO7 0.713235 0.966292
96 CA5 0.703947 0.904255
97 93P 0.699346 0.934066
98 COD 0.692913 0.954545
99 93M 0.666667 0.934066
100 4BN 0.656627 0.946237
101 5TW 0.656627 0.946237
102 OXT 0.634731 0.946237
103 HMG 0.62585 0.933333
104 PLM COA 0.61745 0.955556
105 COA PLM 0.61745 0.955556
106 JBT 0.609195 0.926316
107 BSJ 0.594118 0.913979
108 PAP 0.577586 0.784091
109 ASP ASP ASP ILE CMC NH2 0.557576 0.902174
110 PPS 0.53719 0.729167
111 191 0.532895 0.877551
112 RFC 0.53125 0.966667
113 SFC 0.53125 0.966667
114 A3P 0.525862 0.772727
115 ACE SER ASP ALY THR NH2 COA 0.511111 0.923077
116 0WD 0.503497 0.763441
117 PTJ 0.462687 0.842697
118 3AM 0.461538 0.761364
119 3OD 0.451852 0.797753
120 A22 0.450382 0.786517
121 PUA 0.447368 0.793478
122 A2D 0.446281 0.775281
123 PAJ 0.443609 0.853933
124 SAP 0.440945 0.8
125 ATR 0.440945 0.772727
126 AGS 0.440945 0.8
127 OAD 0.437037 0.797753
128 ADP 0.435484 0.795455
129 A2R 0.431818 0.786517
130 BA3 0.427419 0.775281
131 NA7 0.426471 0.829545
132 9X8 0.426471 0.8
133 HEJ 0.425197 0.795455
134 ATP 0.425197 0.795455
135 B4P 0.424 0.775281
136 AP5 0.424 0.775281
137 ADQ 0.422222 0.777778
138 AQP 0.421875 0.795455
139 AR6 0.421875 0.775281
140 5FA 0.421875 0.795455
141 2A5 0.421875 0.818182
142 APR 0.421875 0.775281
143 48N 0.42069 0.802198
144 AN2 0.420635 0.786517
145 FYA 0.42029 0.786517
146 M33 0.417323 0.786517
147 SRP 0.413534 0.808989
148 ANP 0.412214 0.777778
149 YLB 0.412162 0.877778
150 FA5 0.411348 0.788889
151 YLP 0.410959 0.877778
152 ME8 0.410072 0.835165
153 AT4 0.409449 0.808989
154 APU 0.409396 0.76087
155 5AL 0.409091 0.786517
156 7D3 0.408 0.766667
157 F2R 0.407895 0.836957
158 NJP 0.407895 0.78022
159 AD9 0.407692 0.777778
160 25L 0.407143 0.786517
161 7D4 0.40625 0.766667
162 CA0 0.40625 0.777778
163 ATF 0.406015 0.769231
164 A A A 0.405797 0.786517
165 A2P 0.404762 0.761364
166 9ZA 0.404412 0.791209
167 8QN 0.404412 0.786517
168 9ZD 0.404412 0.791209
169 LAQ 0.40411 0.815217
170 NDP 0.403974 0.763441
171 ACP 0.403101 0.797753
172 ACQ 0.401515 0.797753
173 YAP 0.401408 0.78022
174 ATP A A A 0.401408 0.744444
175 TXA 0.4 0.788889
176 NB8 0.4 0.782609
177 PAX 0.4 0.768421
178 1ZZ 0.4 0.855556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3K9U; Ligand: ACO; Similar sites found with APoc: 189
This union binding pocket(no: 1) in the query (biounit: 3k9u.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6EDV COA None
2 4DE3 DN8 None
3 1ZEI CRS None
4 2WOR 2AN None
5 1GXU 2HP None
6 3KPE TM3 None
7 4WZ6 ATP None
8 4QM7 GTP None
9 4PYA 2X3 None
10 1KSK URA None
11 4KJU 1RH None
12 5YGE ACO 1.25786
13 5YGE GLU 1.25786
14 4L9Z OXL 1.25786
15 6GSG RCO 1.88679
16 6CB2 OLC 1.88679
17 1W55 GPP 1.88679
18 4U00 ADP 1.88679
19 3RKR NAP 1.88679
20 4WGF HX2 1.88679
21 2PZE ATP 2.51572
22 4KFU ACP 2.51572
23 1KUV CA5 3.14465
24 5OLK DTP 3.14465
25 3W5J GDP 3.14465
26 2B4B COA 3.77358
27 4H6U ACO 3.77358
28 2B4D COA 3.77358
29 1V0C ACO 3.77358
30 1V0C KNC 3.77358
31 2JEV NHQ 3.77358
32 1YRE COA 3.77358
33 4PPF FLC 3.77358
34 5GVR LMR 3.77358
35 2HHP FLC 3.77358
36 3TDC 0EU 3.77358
37 4WQ2 3SU 3.77358
38 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 4.40252
39 1B0U ATP 4.40252
40 5U83 ZN8 5.03145
41 3VPD CIT 5.03145
42 2CBZ ATP 5.03145
43 2Y7P SAL 5.03145
44 4LH7 NMN 5.03145
45 1XQP 8HG 5.03145
46 2VVG ADP 5.03145
47 1QSM ACO 5.26316
48 3QDY CBS 5.59441
49 3QDW NDG 5.59441
50 3QDU CBS CBS 5.59441
51 3QDX CBS 5.59441
52 4RI1 ACO 5.66038
53 6BA2 7KM 5.66038
54 2WSA MYA 5.66038
55 2WSA 646 5.66038
56 1YLH PYR 5.66038
57 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.66038
58 3PMA SCR 5.66038
59 5YV5 ADP 5.66038
60 2BCG GER 5.66038
61 1YQT ADP 5.66038
62 2OG2 MLI 5.66038
63 5Z54 0HZ 5.66038
64 5XQL C2E 5.66038
65 3B9Q MLI 5.66038
66 2Y65 ADP 5.66038
67 2R2N KYN 6.28931
68 4Q0A 4OA 6.28931
69 3LRE ADP 6.28931
70 1MJT NAD 6.28931
71 2IL4 COA 6.79612
72 4C2X NHW 6.91824
73 2VZZ SCA 6.91824
74 4URN NOV 6.91824
75 5M37 9SZ 6.91824
76 1G6H ADP 6.91824
77 4YJ1 ADP 6.91824
78 4DS0 A2G GAL NAG FUC 6.91824
79 5NCB JZ3 6.91824
80 4UUJ XA7 6.91824
81 2W58 ADP 6.91824
82 1XP8 AGS 6.91824
83 6FS0 E4W 6.91824
84 1XPJ TLA 7.14286
85 4V3I ASP LEU THR ARG PRO 7.393
86 3BIY 01K 7.54717
87 4R2I ANP 7.54717
88 1PVC ILE SER GLU VAL 7.54717
89 5LKT BCO 7.54717
90 2Z3U CRR 7.54717
91 4KVX ACO 7.69231
92 3TE4 ACO 8.1761
93 1TV5 N8E 8.1761
94 5LX9 OLB 8.1761
95 1HK8 DGT 8.1761
96 1XX4 BAM 8.1761
97 4IA6 EIC 8.1761
98 1CM0 COA 8.80503
99 4NSQ COA 8.80503
100 4PSW COA 8.80503
101 1BOB ACO 8.80503
102 1SW0 PGA 8.80503
103 1XX6 ADP 8.80503
104 6EGU 43Y 8.80503
105 2KIN ADP 9
106 5H86 BCO 9.43396
107 1NF8 BOG 9.43396
108 6CS8 F9Y 9.43396
109 5GK9 ACO 10.0629
110 4OGQ 7PH 10.0629
111 5NG7 SER 10.0629
112 1QSR ACO 10.6918
113 1Q2D COA 10.6918
114 4K30 NLG 10.6918
115 1QSN COA 10.6918
116 2BHW NEX 10.6918
117 1Q2C COA 10.6918
118 5KTC COA 10.6918
119 5KTC FUH 10.6918
120 4I90 CHT 10.6918
121 1T5C ADP 10.6918
122 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 10.6918
123 3TO7 COA 11.3208
124 3SXN COA 11.3208
125 2D2F ADP 11.3208
126 3B6C SDN 11.3208
127 5X80 SAL 11.3208
128 3RC3 ANP 11.3208
129 2AK3 AMP 11.3208
130 5F1V 3VN 11.3208
131 1NU4 MLA 11.3402
132 2ZPA ACO 11.9497
133 3R96 AMP 11.9497
134 3R96 ACO 11.9497
135 1IID NHM 11.9497
136 2AWN ADP 11.9497
137 5YJS SAL 12.5786
138 1JJ7 ADP 12.5786
139 4TV1 36M 12.5786
140 3N75 G4P 12.5786
141 1WWZ ACO 13.2075
142 1I1D COA 13.8365
143 1I1D 16G 13.8365
144 5TVJ 7LF 13.8365
145 5TVJ COA 13.8365
146 2YNE YNE 13.8365
147 2YNE NHW 13.8365
148 1IYK MYA 13.8365
149 2YNC YNC 13.8365
150 1BZY IMU 13.8365
151 2YLD CMO 14.1732
152 3COB ADP 14.4654
153 5JPH COA 14.5833
154 4CRZ ACO 14.5985
155 5LS7 ACO 14.5985
156 1LNX URI 14.8148
157 4UWJ 7L5 15.0943
158 4UWJ MYA 15.0943
159 1GHE ACO 15.7233
160 4QC6 30N 15.7233
161 1JAY F42 15.7233
162 5FDZ 5X0 15.9664
163 2WPX ACO 16.3522
164 2WPW ACO 16.3522
165 5XXS COA 16.6667
166 2ZFN ACO 17.6101
167 3CZ7 ACO 17.6101
168 5MU6 MYA 18.8679
169 5MU6 KFK 18.8679
170 1M4I KAN 18.8679
171 1M4I COA 18.8679
172 1M4I PAP 18.8679
173 4UA3 COA 19.4969
174 2VBQ BSJ 21.3836
175 3D2M COA 22.0126
176 3LN9 FLC 22.3022
177 2CNT COA 22.6415
178 4B5P ACO 22.6415
179 2Y69 CHD 23.0263
180 4AG9 COA 26.4151
181 2Q4V ACO 28.3019
182 4U9W COA 31.4465
183 5W97 CHD 32.1101
184 5K04 COA 32.7044
185 1N71 COA 36.478
186 4R3L COA 37.1069
187 1S7N COA 38.9937
188 5HGZ ACO 42.1384
189 5HH0 COA 42.1384
Pocket No.: 2; Query (leader) PDB : 3K9U; Ligand: ACO; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 3k9u.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
1 3W5N RAM 3.14465
2 4M6T SAM 4.40252
3 3EYK EYK 6.91824
4 1SJD NPG 7.54717
5 5W7B MYR 7.80142
6 2GN2 C5P 8.1761
7 4ARE FLC 10.0629
8 6EOP F15 11.9497
9 3SHZ 5CO 25.7862
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