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 236 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 211 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 166 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: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 COS 0.898305 0.944444
4 CAO 0.898305 0.934066
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 1VU 0.885246 0.977528
9 CO6 0.885246 0.988636
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 IVC 0.870968 0.977273
13 1HE 0.870968 0.966667
14 MLC 0.870968 0.966292
15 BCO 0.870968 0.966292
16 3HC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 COO 0.864 0.966292
19 MCA 0.864 0.977528
20 COK 0.861789 0.944444
21 0T1 0.857143 0.94382
22 SCA 0.857143 0.966292
23 COA 0.857143 0.965909
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 IRC 0.850394 0.977273
29 BYC 0.850394 0.966292
30 COW 0.850394 0.955556
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 1CZ 0.824427 0.955556
44 CO8 0.824427 0.988764
45 2NE 0.824427 0.945055
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 2KQ 0.821705 0.988764
49 COF 0.821705 0.923913
50 3CP 0.821705 0.944444
51 UCC 0.818182 0.988764
52 ST9 0.818182 0.988764
53 DCC 0.818182 0.988764
54 MFK 0.818182 0.988764
55 5F9 0.818182 0.988764
56 MYA 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 WCA 0.80597 0.945055
60 CS8 0.80597 0.977778
61 SCD 0.804688 0.94382
62 CA6 0.80315 0.896907
63 MCD 0.80315 0.966292
64 4KX 0.8 0.934783
65 HDC 0.8 0.988764
66 CIC 0.796992 0.944444
67 NMX 0.796875 0.875
68 MRS 0.794118 0.988764
69 MRR 0.794118 0.988764
70 4CO 0.791045 0.934066
71 0FQ 0.791045 0.944444
72 CAJ 0.790698 0.944444
73 YNC 0.788321 0.955556
74 DAK 0.788321 0.934783
75 01A 0.785185 0.904255
76 0ET 0.785185 0.966667
77 8Z2 0.782609 0.977778
78 HFQ 0.781022 0.923913
79 1CV 0.779412 0.966292
80 YE1 0.778626 0.933333
81 NHM 0.773723 0.966667
82 NHW 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 CA8 0.766917 0.877551
85 1HA 0.760563 0.945055
86 NHQ 0.746479 0.955056
87 S0N 0.744526 0.923077
88 CCQ 0.744526 0.945652
89 01K 0.743056 0.966292
90 COT 0.737931 0.944444
91 CA3 0.727891 0.944444
92 UCA 0.721854 0.988764
93 CO7 0.713235 0.966292
94 CA5 0.703947 0.904255
95 93P 0.699346 0.934066
96 COD 0.692913 0.954545
97 93M 0.666667 0.934066
98 4BN 0.656627 0.946237
99 5TW 0.656627 0.946237
100 OXT 0.634731 0.946237
101 HMG 0.62585 0.933333
102 PLM COA 0.61745 0.955556
103 COA MYR 0.61745 0.955556
104 COA PLM 0.61745 0.955556
105 JBT 0.609195 0.926316
106 BSJ 0.594118 0.913979
107 PAP 0.577586 0.784091
108 PPS 0.53719 0.729167
109 191 0.532895 0.877551
110 RFC 0.53125 0.966667
111 SFC 0.53125 0.966667
112 A3P 0.525862 0.772727
113 ACE SER ASP ALY THR NH2 COA 0.505435 0.923077
114 0WD 0.503497 0.763441
115 PTJ 0.462687 0.842697
116 3AM 0.461538 0.761364
117 3OD 0.451852 0.797753
118 A22 0.450382 0.786517
119 PUA 0.447368 0.793478
120 A2D 0.446281 0.775281
121 PAJ 0.443609 0.853933
122 ATR 0.440945 0.772727
123 AGS 0.440945 0.8
124 SAP 0.440945 0.8
125 OAD 0.437037 0.797753
126 ADP 0.435484 0.795455
127 A2R 0.431818 0.786517
128 BA3 0.427419 0.775281
129 NA7 0.426471 0.829545
130 ATP 0.425197 0.795455
131 AP5 0.424 0.775281
132 B4P 0.424 0.775281
133 ADQ 0.422222 0.777778
134 5FA 0.421875 0.795455
135 AR6 0.421875 0.775281
136 APR 0.421875 0.775281
137 AQP 0.421875 0.795455
138 2A5 0.421875 0.818182
139 48N 0.42069 0.802198
140 AN2 0.420635 0.786517
141 FYA 0.42029 0.786517
142 M33 0.417323 0.786517
143 SRP 0.413534 0.808989
144 ANP 0.412214 0.777778
145 YLB 0.412162 0.877778
146 FA5 0.411348 0.788889
147 YLP 0.410959 0.877778
148 ME8 0.410072 0.835165
149 APU 0.409396 0.76087
150 5AL 0.409091 0.786517
151 7D3 0.408 0.766667
152 NJP 0.407895 0.78022
153 AD9 0.407692 0.777778
154 25L 0.407143 0.786517
155 7D4 0.40625 0.766667
156 CA0 0.40625 0.777778
157 ATF 0.406015 0.769231
158 A A A 0.405797 0.786517
159 A2P 0.404762 0.761364
160 8QN 0.404412 0.786517
161 LAQ 0.40411 0.815217
162 NDP 0.403974 0.763441
163 ACP 0.403101 0.797753
164 ACQ 0.401515 0.797753
165 YAP 0.401408 0.78022
166 ATP A A A 0.401408 0.744444
167 1ZZ 0.4 0.855556
168 PAX 0.4 0.768421
169 TXA 0.4 0.788889
170 NB8 0.4 0.782609
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3K9U; Ligand: ACO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3k9u.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3K9U; Ligand: ACO; Similar sites found: 37
This union binding pocket(no: 2) in the query (biounit: 3k9u.bio1) has 54 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4PPF FLC 0.01614 0.45424 3.77358
2 5U83 ZN8 0.02258 0.43789 5.03145
3 2CBZ ATP 0.04128 0.41952 5.03145
4 1QSM ACO 0.0000000362 0.43823 5.26316
5 1P18 PRP 0.01569 0.40985 6.28931
6 4R2I ANP 0.03631 0.42613 7.54717
7 5LKT BCO 0.007308 0.42486 7.54717
8 4KVX ACO 0.000000002974 0.45645 7.69231
9 1TV5 N8E 0.01602 0.44635 8.1761
10 1CM0 COA 0.00002117 0.57832 8.80503
11 5H86 BCO 0.0000008457 0.41761 9.43396
12 2VEZ G6P 0.0000005234 0.42754 10.0629
13 2VEZ ACO 0.000001069 0.41582 10.0629
14 5KTC FUH 0.001806 0.42005 10.6918
15 5KTC COA 0.001806 0.42005 10.6918
16 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.04994 0.40972 10.6918
17 1QSR ACO 0.000001216 0.40498 10.6918
18 2ZPA ACO 0.0000001238 0.41454 11.9497
19 1WWZ ACO 0.00000004876 0.44544 13.2075
20 1I1D 16G 0.00000152 0.42166 13.8365
21 1I1D COA 0.0000007414 0.40603 13.8365
22 4QC6 30N 0.00001427 0.55181 15.7233
23 1GHE ACO 0.000000002197 0.45012 15.7233
24 5FDZ 5X0 0.04347 0.41428 15.9664
25 4C2Z MYA 0.001344 0.4204 18.8679
26 4UA3 COA 0.00000004816 0.67977 19.4969
27 2VBQ BSJ 0.0000005504 0.43878 21.3836
28 2CNT COA 0.000000001258 0.45865 22.6415
29 4B5P ACO 0.0000003461 0.41921 22.6415
30 2Y69 CHD 0.03132 0.42827 23.0263
31 3SHZ 5CO 0.04981 0.41103 25.7862
32 2Q4V ACO 0.00000002266 0.44337 28.3019
33 4U9W COA 0.000000002943 0.70496 31.4465
34 5K04 COA 0.00001545 0.55023 32.7044
35 1N71 COA 0.000000473 0.63269 36.478
36 4R3L COA 0.002069 0.41358 37.1069
37 5HGZ ACO 0.000000001268 0.46171 42.1384
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