Receptor
PDB id Resolution Class Description Source Keywords
2Q4V 1.84 Å EC: 2.3.1.57 ENSEMBLE REFINEMENT OF THE PROTEIN CRYSTAL STRUCTURE OF THIA ACETYLTRANSFERASE (SSAT2) FROM HOMO SAPIENS HOMO SAPIENS ENSEMBLE REFINEMENT REFINEMENT METHODOLOGY DEVELOPMENT SSABC011751 AAH11751 THIALYSINE N-ACETYLTRANSFERASE STRUCTUGENOMICS PROTEIN STRUCTURE INITIATIVE PSI CENTER FOR EUKSTRUCTURAL GENOMICS CESG TRANSFERASE
Ref.: ENSEMBLE REFINEMENT OF PROTEIN CRYSTAL STRUCTURES: VALIDATION AND APPLICATION. STRUCTURE V. 15 1040 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:306;
Valid;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Q4V 1.84 Å EC: 2.3.1.57 ENSEMBLE REFINEMENT OF THE PROTEIN CRYSTAL STRUCTURE OF THIA ACETYLTRANSFERASE (SSAT2) FROM HOMO SAPIENS HOMO SAPIENS ENSEMBLE REFINEMENT REFINEMENT METHODOLOGY DEVELOPMENT SSABC011751 AAH11751 THIALYSINE N-ACETYLTRANSFERASE STRUCTUGENOMICS PROTEIN STRUCTURE INITIATIVE PSI CENTER FOR EUKSTRUCTURAL GENOMICS CESG TRANSFERASE
Ref.: ENSEMBLE REFINEMENT OF PROTEIN CRYSTAL STRUCTURES: VALIDATION AND APPLICATION. STRUCTURE V. 15 1040 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2BEI - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 2Q4V - 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 4 families.
1 2BEI - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 2Q4V - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2BEI - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 2Q4V - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 3BJ7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 2B58 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 2FXF - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
6 2JEV Ki = 6 nM NHQ C33 H62 N11 O17 P3 S CC(C)(CO[P....
7 2B3V - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
8 3BJ8 - SPM C10 H26 N4 C(CCNCCCN)....
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 : 2Q4V; Ligand: ACO; Similar sites found: 136
This union binding pocket(no: 1) in the query (biounit: 2q4v.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XPL ACO 0.000004396 0.55881 None
2 4CP9 GAL CN8 0.003689 0.45343 None
3 1EJ4 M7G 0.02623 0.41118 0.588235
4 1YRE COA 0.00003242 0.4497 1.17647
5 5H86 BCO 0.00000005137 0.57574 1.19048
6 2ZW5 COA 0.000001808 0.51884 1.76471
7 1JI0 ATP 0.006293 0.4413 1.76471
8 3B5J 12D 0.008355 0.43485 1.76471
9 3LE7 ADE 0.01142 0.42981 1.76471
10 3CZ7 ACO 0.000898 0.42775 1.76471
11 3MBI HSX 0.03038 0.40131 1.76471
12 1PUA COA 0.000003033 0.55949 1.84049
13 1QSR ACO 0.000000196 0.56652 1.85185
14 1QSN COA 0.000002751 0.56137 1.85185
15 1Q2D COA 0.000003188 0.47673 1.85185
16 2ZFN ACO 0.0001283 0.46508 2.35294
17 2W58 ADP 0.01117 0.43121 2.35294
18 3KMR EQN 0.01022 0.4029 2.35294
19 2JDC CAO 0.00000009249 0.56654 2.73973
20 1S7N COA 0.000001205 0.51212 2.94118
21 1IID NHM 0.0001382 0.47948 2.94118
22 4PPF FLC 0.005581 0.44687 2.94118
23 5LB3 ADP 0.01115 0.42366 2.94118
24 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.01667 0.41827 2.94118
25 4RW3 TDA 0.0473 0.41523 2.94118
26 4MC3 28U 0.02403 0.41071 2.94118
27 4KVX ACO 0.00000000003731 0.71932 3.20513
28 4U9W COA 0.00000000000671 0.75801 3.52941
29 2WPW ACO 0.00000002988 0.66597 3.52941
30 1KUV CA5 0.00000005208 0.60694 3.52941
31 3SXN COA 0.000006756 0.48949 3.52941
32 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.03157 0.41834 3.52941
33 5OCA 9QZ 0.03162 0.41804 3.52941
34 4YMU ATP 0.02169 0.40885 3.52941
35 3MJY FMN 0.006324 0.40232 3.52941
36 3MJY IJZ 0.006324 0.40232 3.52941
37 1UI0 URA 0.03503 0.40173 3.52941
38 1CJW COT 0.0000002154 0.57547 3.61446
39 1JJ7 ADP 0.002367 0.47113 4.11765
40 1G8S MET 0.003197 0.46127 4.11765
41 4WZ6 ATP 0.01006 0.43324 4.11765
42 4PX9 ADP 0.01074 0.42449 4.11765
43 1TV5 N8E 0.02252 0.41221 4.11765
44 1RYD GLC 0.03429 0.40559 4.11765
45 4ORM ORO 0.02086 0.40406 4.11765
46 4ORM FMN 0.02086 0.40406 4.11765
47 4ORM 2V6 0.02086 0.40406 4.11765
48 2Z6J FMN 0.005051 0.4024 4.11765
49 3LLZ GAL NGA 0.01638 0.40829 4.51128
50 1N71 COA 0.00000002107 0.64697 4.70588
51 4NSQ COA 0.0000006534 0.59632 4.70588
52 2AWN ADP 0.001581 0.47493 4.70588
53 4O1Z MXM 0.003226 0.41817 4.70588
54 4AG5 ADP 0.02953 0.40797 4.70588
55 2IL4 COA 0.0000007872 0.6002 4.85437
56 5GK9 ACO 0.0000001628 0.57799 5.29412
57 4RI1 ACO 0.0000004401 0.52752 5.29412
58 2VZZ SCA 0.00000347 0.50205 5.29412
59 5E5U MLI 0.006846 0.44458 5.29412
60 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.02835 0.40286 5.29412
61 5GVR LMR 0.004135 0.44996 5.88235
62 4XH0 ADP 0.0179 0.41929 5.88235
63 1CM0 COA 0.0000009675 0.60391 5.95238
64 1WWZ ACO 0.00000000009044 0.71025 6.28931
65 1P0H COA 0.00000009529 0.63913 6.47059
66 1P0H ACO 0.0000001049 0.63841 6.47059
67 3TE4 ACO 0.00000004113 0.57886 6.47059
68 4URN NOV 0.005749 0.44335 6.47059
69 5CQG 55C 0.02509 0.40797 6.47059
70 3TDC 0EU 0.0001834 0.54305 7.05882
71 4R2I ANP 0.01137 0.42783 7.05882
72 3BIY 01K 0.0006209 0.427 7.05882
73 5LKT BCO 0.002427 0.4168 7.05882
74 5U83 ZN8 0.022 0.41274 7.05882
75 3TO7 COA 0.0000001345 0.57232 7.64706
76 3R96 AMP 0.000001441 0.55746 7.64706
77 3R96 ACO 0.000001441 0.55746 7.64706
78 2R42 FPS 0.004474 0.41541 7.64706
79 2WPX ACO 0.00000004162 0.54679 7.66962
80 1GXU 2HP 0.0003357 0.50106 7.69231
81 4P7U 1PS 0.02695 0.40975 8.03571
82 3D2M COA 0.00000005861 0.60038 8.23529
83 1NF8 BOG 0.01162 0.43457 8.23529
84 1BOB ACO 0.00000003197 0.61687 8.82353
85 2FT0 ACO 0.000002572 0.57639 8.82353
86 1G6H ADP 0.002083 0.47434 8.82353
87 5KTC FUH 0.000005533 0.4523 8.82353
88 5KTC COA 0.000005533 0.4523 8.82353
89 3NHB ADP 0.006481 0.44395 8.82353
90 4ONT SIA GAL BGC 0.02146 0.41419 9.30233
91 4C2X NHW 0.000009665 0.52773 10
92 3B9Q MLI 0.02746 0.4185 10.5882
93 1GHE ACO 0.0000000007414 0.65162 11.1765
94 4AVB ACO 0.000001215 0.54649 11.1765
95 4H6U ACO 0.000000643 0.5276 11.1765
96 2DPY ADP 0.007805 0.4364 11.1765
97 2CBZ ATP 0.002573 0.46591 11.7647
98 4C2Z MYA 0.00001539 0.43214 12.3529
99 4K30 NLG 0.002199 0.45963 12.5
100 1IYK MYA 0.00001655 0.46494 12.9412
101 5TCI MLI 0.04162 0.40378 12.9412
102 4PSW COA 0.000002026 0.4789 13.1579
103 2ZPA ACO 0.000000002726 0.62262 13.5294
104 5W8E ADE 0.0006012 0.40851 13.5294
105 5W8E SXZ 0.0006445 0.40427 13.5294
106 4UA3 COA 0.000000000608 0.7139 14.1176
107 2YNC YNC 0.00001133 0.51893 14.1176
108 3N29 GOL 0.04571 0.40031 14.1176
109 3F8K COA 0.00000009512 0.57109 14.375
110 2NCD ADP 0.01287 0.42798 15.2941
111 5HGZ ACO 0.00000000002275 0.71832 15.8824
112 3ZJ0 ACO 0.0000000003929 0.67077 15.8824
113 5K04 COA 0.0000001669 0.59399 15.8824
114 4B5P ACO 0.0000002841 0.56838 15.8824
115 3W54 RNB 0.01751 0.40216 15.8824
116 4QC6 30N 0.000003989 0.5364 16.4706
117 2VEZ G6P 0.00000000448 0.64765 17.6471
118 2VEZ ACO 0.00000001137 0.62894 17.6471
119 1TIQ COA 0.0000000002587 0.59201 17.6471
120 1M4I COA 0.000008567 0.52549 17.6471
121 1M4I KAN 0.000008567 0.52549 17.6471
122 1M4I PAP 0.000008567 0.52549 17.6471
123 4R3L COA 0.00006573 0.40743 17.6471
124 2VBQ BSJ 0.000000001279 0.58081 18.1818
125 5FVJ ACO 0.0000000007923 0.65503 18.6747
126 2CNT COA 0.000000002922 0.63055 19.375
127 1I1D COA 0.00000000006992 0.7259 19.8758
128 1I1D 16G 0.000000002112 0.5995 19.8758
129 5JPH COA 0.00000001211 0.57836 20.8333
130 1BO4 COA 0.000001199 0.6164 23.2143
131 1QSM ACO 0.000000000007096 0.7478 23.6842
132 4KOT CE3 0.000000001804 0.67946 24.0741
133 3K9U ACO 0.00000002266 0.44337 28.3019
134 1Q2C COA 0.00009487 0.45117 36.8421
135 4AG9 COA 0.00000571 0.44338 36.9697
136 3PMA SCR 0.01568 0.40614 48.2759
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