Receptor
PDB id Resolution Class Description Source Keywords
5E5H 2.05 Å EC: 2.-.-.- SUCCINYL-COA:ACETATE COA-TRANSFERASE (AARCH6) BOUND TO ACETA DEGRADATION PRODUCTS FROM THE ACETYL-COA ANALOGUE DETHIAACE ACETOBACTER ACETI TRICARBOXYLIC ACID CYCLE TRANSFERASE ACIDOPHILE COENZYME
Ref.: FUNCTIONAL DISSECTION OF THE BIPARTITE ACTIVE SITE CLASS I COENZYME A (COA)-TRANSFERASE SUCCINYL-COA:A COA-TRANSFERASE. FRONT CHEM V. 4 23 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0T1 B:603;
A:603;
 Valid;
Valid;
 Atoms found LESS than expected: % Diff = 0.042;
none;
 submit data
749.496 C22 H38 N7 O16 P3 CCCNC...
IMD B:605;
B:606;
A:607;
A:606;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
69.085 C3 H5 N2 c1c[n...
CL B:601;
A:602;
A:601;
B:602;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
ACE A:604;
 Invalid;
 none;
 submit data
44.053 C2 H4 O CC=O
FMT A:605;
 Invalid;
 none;
 submit data
46.025 C H2 O2 C(=O)...
ACT B:604;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4EU7 1.7 Å EC: 2.-.-.- SUCCINYL-COA:ACETATE COA-TRANSFERASE (AARCH6) IN COMPLEX WIT CITRATE ACETOBACTER ACETI TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF ACETOBACTER ACETI SUCCINYL-CO (COA):ACETATE COA-TRANSFERASE REVEAL SPECIFICITY DETERMINANTS AND ILLUSTRATE THE MECHANISM USED BY C COA-TRANSFERASES. BIOCHEMISTRY V. 51 8422 2012
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 5E5H - 0T1 C22 H38 N7 O16 P3 CCCNC(=O)C....
2 4EU7 Ki = 150 mM CIT C6 H8 O7 C(C(=O)O)C....
3 4EUA - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 5DW5 - 0T1 C22 H38 N7 O16 P3 CCCNC(=O)C....
5 4EU9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 4EUB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 5DW6 - 0T1 C22 H38 N7 O16 P3 CCCNC(=O)C....
8 4EU3 - CIT C6 H8 O7 C(C(=O)O)C....
9 4EU8 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 5DDK - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 4EUD - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
12 4EU5 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 5E5H - 0T1 C22 H38 N7 O16 P3 CCCNC(=O)C....
2 4EU7 Ki = 150 mM CIT C6 H8 O7 C(C(=O)O)C....
3 4EUA - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 5DW5 - 0T1 C22 H38 N7 O16 P3 CCCNC(=O)C....
5 4EU9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 4EUB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 5DW6 - 0T1 C22 H38 N7 O16 P3 CCCNC(=O)C....
8 4EU3 - CIT C6 H8 O7 C(C(=O)O)C....
9 4EU8 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 5DDK - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 4EUD - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
12 4EU5 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 5E5H - 0T1 C22 H38 N7 O16 P3 CCCNC(=O)C....
2 4EU7 Ki = 150 mM CIT C6 H8 O7 C(C(=O)O)C....
3 4EUA - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 5DW5 - 0T1 C22 H38 N7 O16 P3 CCCNC(=O)C....
5 4EU9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 4EUB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 5DW6 - 0T1 C22 H38 N7 O16 P3 CCCNC(=O)C....
8 4EU3 - CIT C6 H8 O7 C(C(=O)O)C....
9 4EU8 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 5DDK - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 4EUD - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
12 4EU5 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0T1; Similar ligands found: 248
No: Ligand ECFP6 Tc MDL keys Tc
1 0T1 1 1
2 DCA 0.910714 0.976744
3 COA 0.894737 0.976744
4 ETB 0.877193 0.920455
5 CAO 0.871795 0.94382
6 AMX 0.871795 0.988235
7 COS 0.871795 0.954545
8 30N 0.871795 0.893617
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 ACO 0.857143 0.94382
12 FAM 0.857143 0.954545
13 FCX 0.857143 0.94382
14 HAX 0.85 0.954545
15 BCO 0.845528 0.977012
16 1VU 0.844262 0.965909
17 FYN 0.842975 0.976744
18 3KK 0.842975 0.954545
19 CAJ 0.837398 0.977012
20 KGP 0.836066 0.865979
21 YZS 0.836066 0.865979
22 SOP 0.836066 0.954545
23 OXK 0.836066 0.954545
24 MCD 0.836066 0.954545
25 CA6 0.836066 0.865979
26 COK 0.836066 0.954545
27 3HC 0.830645 0.965517
28 IVC 0.830645 0.965517
29 CMC 0.829268 0.954545
30 NMX 0.829268 0.903226
31 CO6 0.829268 0.954545
32 SCD 0.822581 0.976744
33 2MC 0.822581 0.913043
34 MLC 0.816 0.954545
35 A1S 0.816 0.954545
36 KGJ 0.816 0.893617
37 1HE 0.816 0.933333
38 HXC 0.8125 0.955056
39 HGG 0.811024 0.954545
40 SO5 0.809524 0.857143
41 MCA 0.809524 0.94382
42 YE1 0.809524 0.965517
43 CAA 0.809524 0.965517
44 COO 0.809524 0.954545
45 LCV 0.809524 0.857143
46 YXS 0.80315 0.865979
47 MC4 0.80315 0.903226
48 SCA 0.80315 0.954545
49 YXR 0.80315 0.865979
50 2CP 0.80315 0.94382
51 CO8 0.8 0.955056
52 KFV 0.796875 0.875
53 IRC 0.796875 0.965517
54 KGA 0.796875 0.884211
55 2KQ 0.796875 0.933333
56 COW 0.796875 0.94382
57 COF 0.796875 0.933333
58 CA8 0.796875 0.865979
59 BYC 0.796875 0.954545
60 3CP 0.796875 0.954545
61 1GZ 0.796875 0.94382
62 CS8 0.795455 0.944444
63 MYA 0.793893 0.955056
64 DCC 0.793893 0.955056
65 UCC 0.793893 0.955056
66 MFK 0.793893 0.955056
67 ST9 0.793893 0.955056
68 5F9 0.793893 0.955056
69 TGC 0.792308 0.94382
70 FAQ 0.790698 0.954545
71 BCA 0.790698 0.94382
72 4CA 0.790698 0.94382
73 0ET 0.787879 0.955056
74 S0N 0.78626 0.954545
75 GRA 0.784615 0.954545
76 UOQ 0.776119 0.955056
77 NHM 0.776119 0.955056
78 NHW 0.776119 0.955056
79 HDC 0.776119 0.955056
80 1CZ 0.772727 0.94382
81 CIC 0.772727 0.954545
82 2NE 0.772727 0.933333
83 MRR 0.77037 0.955056
84 MRS 0.77037 0.955056
85 4CO 0.766917 0.94382
86 0FQ 0.766917 0.954545
87 01A 0.761194 0.913043
88 8Z2 0.759124 0.944444
89 HFQ 0.757353 0.933333
90 WCA 0.755556 0.933333
91 1CV 0.755556 0.954545
92 J5H 0.751825 0.954545
93 4KX 0.75 0.923077
94 DAK 0.73913 0.923077
95 YNC 0.73913 0.94382
96 NHQ 0.723404 0.965517
97 COD 0.721311 0.965116
98 01K 0.72028 0.954545
99 COT 0.715278 0.954545
100 1HA 0.713287 0.933333
101 CCQ 0.708029 0.913043
102 CA3 0.705479 0.954545
103 F8G 0.703448 0.893617
104 7L1 0.692308 0.94382
105 RMW 0.682119 0.933333
106 CA5 0.671053 0.913043
107 93P 0.666667 0.94382
108 UCA 0.666667 0.933333
109 CO7 0.664234 0.954545
110 N9V 0.659574 0.922222
111 COA FLC 0.656489 0.942529
112 93M 0.64557 0.94382
113 BUA COA 0.628571 0.943182
114 OXT 0.614458 0.893617
115 5TW 0.607143 0.893617
116 4BN 0.607143 0.893617
117 6NA COA 0.606897 0.922222
118 PAP 0.603604 0.811765
119 JBT 0.598837 0.875
120 PLM COA 0.594595 0.922222
121 DKA COA 0.594595 0.922222
122 MYR COA 0.594595 0.922222
123 EO3 COA 0.594595 0.922222
124 DAO COA 0.594595 0.922222
125 X90 COA 0.594595 0.922222
126 DCR COA 0.594595 0.922222
127 BSJ 0.592814 0.923077
128 HMG 0.581081 0.921348
129 A3P 0.54955 0.8
130 PPS 0.547009 0.734043
131 ASP ASP ASP ILE NH2 CMC 0.546012 0.932584
132 0WD 0.532847 0.788889
133 ACE SER ASP ALY THR NH2 COA 0.49162 0.911111
134 SFC 0.490683 0.933333
135 RFC 0.490683 0.933333
136 MET VAL ASN ALA CMC 0.488764 0.911111
137 3AM 0.482143 0.788235
138 PTJ 0.48062 0.872093
139 PUA 0.472603 0.820225
140 A22 0.468254 0.813953
141 5AD NJS 0.467456 0.892473
142 A2D 0.465517 0.802326
143 PAJ 0.460938 0.883721
144 HQG 0.460317 0.813953
145 AGS 0.459016 0.786517
146 ATR 0.459016 0.8
147 3OD 0.458015 0.825581
148 ACE MET LEU GLY PRO NH2 COA 0.455497 0.911111
149 ADP 0.453782 0.823529
150 9BG 0.451389 0.788889
151 A2R 0.448819 0.813953
152 8LE 0.448 0.848837
153 UBG 0.447853 0.844444
154 1ZZ 0.44697 0.863636
155 YLB 0.446809 0.930233
156 BA3 0.445378 0.802326
157 NA7 0.442748 0.858824
158 OAD 0.442748 0.825581
159 ATP 0.442623 0.823529
160 HEJ 0.442623 0.823529
161 AP5 0.441667 0.802326
162 B4P 0.441667 0.802326
163 AR6 0.439024 0.802326
164 APR 0.439024 0.802326
165 2A5 0.439024 0.847059
166 AQP 0.439024 0.823529
167 5FA 0.439024 0.823529
168 AN2 0.438017 0.813953
169 48N 0.435714 0.808989
170 YLP 0.435714 0.908046
171 JNT 0.435115 0.847059
172 M33 0.434426 0.813953
173 QA7 0.434109 0.848837
174 8LQ 0.434109 0.837209
175 APU 0.433566 0.786517
176 9X8 0.431818 0.786517
177 SRP 0.429688 0.837209
178 OMR 0.429577 0.875
179 ANP 0.428571 0.804598
180 WAQ 0.428571 0.860465
181 NDP 0.427586 0.788889
182 ADQ 0.427481 0.804598
183 PRX 0.427419 0.847059
184 AT4 0.42623 0.795455
185 5AL 0.425197 0.813953
186 7D3 0.425 0.793103
187 AD9 0.424 0.804598
188 7D4 0.422764 0.793103
189 CA0 0.422764 0.804598
190 25L 0.422222 0.813953
191 ATF 0.421875 0.795455
192 NJP 0.421769 0.806818
193 F2R 0.421769 0.865169
194 A2P 0.421488 0.788235
195 8QN 0.419847 0.813953
196 ACP 0.419355 0.825581
197 KG4 0.419355 0.804598
198 8LH 0.418605 0.837209
199 ACQ 0.417323 0.825581
200 4AD 0.416667 0.827586
201 ATP A 0.416058 0.770115
202 ATP A A A 0.416058 0.770115
203 A 0.415254 0.8
204 AMP 0.415254 0.8
205 NB8 0.414815 0.808989
206 FYA 0.414815 0.813953
207 ME8 0.414815 0.822222
208 BIS 0.414815 0.818182
209 TXA 0.414815 0.816092
210 AHX 0.413534 0.829545
211 DLL 0.413534 0.793103
212 00A 0.413534 0.758242
213 PAX 0.412903 0.793478
214 NVA 2AD 0.412698 0.790698
215 NAI 0.412587 0.777778
216 DQV 0.411348 0.813953
217 25A 0.409091 0.802326
218 9ZD 0.409091 0.818182
219 9ZA 0.409091 0.818182
220 OOB 0.409091 0.793103
221 LAQ 0.408451 0.802198
222 NPW 0.408163 0.822222
223 6YZ 0.407692 0.825581
224 J4G 0.407407 0.848837
225 AP0 0.406897 0.769231
226 A1R 0.406015 0.882353
227 AMO 0.406015 0.837209
228 A3R 0.406015 0.882353
229 B5Y 0.405797 0.786517
230 KMQ 0.405797 0.795455
231 FA5 0.405797 0.816092
232 AYB 0.405405 0.91954
233 TXP 0.405405 0.829545
234 45A 0.404959 0.781609
235 ABM 0.404959 0.781609
236 AFH 0.404255 0.78022
237 DG1 0.403846 0.788889
238 1DG 0.403846 0.788889
239 V2G 0.403101 0.850575
240 LQJ 0.402878 0.781609
241 ODP 0.402685 0.78022
242 4PS 0.401709 0.662791
243 DAL AMP 0.401515 0.793103
244 MYR AMP 0.40146 0.842697
245 ADX 0.4 0.734043
246 AU1 0.4 0.804598
247 TXE 0.4 0.818182
248 SRA 0.4 0.764045
Similar Ligands (3D)
Ligand no: 1; Ligand: 0T1; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EU7; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4eu7.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4EU7; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4eu7.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4EU7; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4eu7.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4EU7; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4eu7.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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