Receptor
PDB id Resolution Class Description Source Keywords
6HXM 1.3 Å EC: 2.3.3.8 STRUCTURE OF THE CITRYL-COA LYASE CORE MODULE OF HUMAN ATP C LYASE IN COMPLEX WITH CITRATE AND COASH IN SPACE GROUP C222 HOMO SAPIENS ATP CITRATE LYASE CENTRAL METABOLISM ACETYL-COA CITRATE SRTCA CYCLE CITRYL-COA LIPOGENESIS LYASE
Ref.: STRUCTURE OF ATP CITRATE LYASE AND THE ORIGIN OF CI SYNTHASE IN THE KREBS CYCLE. NATURE V. 568 571 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA FLC A:1200;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
763.508 n/a SCCNC...
COA B:1200;
Valid;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
FLC B:1201;
Valid;
none;
submit data
189.1 C6 H5 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HXM 1.3 Å EC: 2.3.3.8 STRUCTURE OF THE CITRYL-COA LYASE CORE MODULE OF HUMAN ATP C LYASE IN COMPLEX WITH CITRATE AND COASH IN SPACE GROUP C222 HOMO SAPIENS ATP CITRATE LYASE CENTRAL METABOLISM ACETYL-COA CITRATE SRTCA CYCLE CITRYL-COA LIPOGENESIS LYASE
Ref.: STRUCTURE OF ATP CITRATE LYASE AND THE ORIGIN OF CI SYNTHASE IN THE KREBS CYCLE. NATURE V. 568 571 2019
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6HXL - FLC C6 H5 O7 C(C(=O)[O-....
2 6HXK - FLC C6 H5 O7 C(C(=O)[O-....
3 6HXM - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6HXL - FLC C6 H5 O7 C(C(=O)[O-....
2 6HXK - FLC C6 H5 O7 C(C(=O)[O-....
3 6HXM - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 6HXL - FLC C6 H5 O7 C(C(=O)[O-....
2 6HXK - FLC C6 H5 O7 C(C(=O)[O-....
3 6HXM - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 6HXO - FLC C6 H5 O7 C(C(=O)[O-....
5 6NZY - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
6 6HXN - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 6QCL - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: COA FLC; Similar ligands found: 164
No: Ligand ECFP6 Tc MDL keys Tc
1 COA FLC 1 1
2 HMG 0.780303 0.976744
3 COA PLM 0.768657 0.954545
4 PLM COA 0.768657 0.954545
5 COA 0.736 0.965116
6 ASP ASP ASP ILE CMC NH2 0.686667 0.965517
7 COD 0.674603 0.976471
8 0T1 0.656489 0.942529
9 CCQ 0.65493 0.923077
10 COS 0.654135 0.943182
11 30N 0.654135 0.882979
12 DCA 0.653846 0.920455
13 FAM 0.644444 0.921348
14 AMX 0.641791 0.953488
15 CAO 0.641791 0.932584
16 ETB 0.641221 0.88764
17 NMX 0.637681 0.892473
18 SCO 0.637037 0.942529
19 CMX 0.637037 0.942529
20 FYN 0.635036 0.965116
21 ACO 0.632353 0.932584
22 FCX 0.632353 0.911111
23 HAX 0.627737 0.921348
24 1VU 0.625899 0.932584
25 ACE SER ASP ALY THR NH2 COA 0.624242 0.965517
26 3KK 0.623188 0.943182
27 2CP 0.619718 0.932584
28 YZS 0.618705 0.85567
29 SOP 0.618705 0.943182
30 CA6 0.618705 0.85567
31 MCD 0.618705 0.921348
32 COK 0.618705 0.943182
33 KGP 0.618705 0.85567
34 OXK 0.618705 0.943182
35 KGJ 0.617021 0.882979
36 CMC 0.614286 0.943182
37 CO6 0.614286 0.943182
38 CAA 0.612676 0.954023
39 SCD 0.609929 0.942529
40 2MC 0.609929 0.902174
41 CAJ 0.609929 0.921348
42 MC4 0.608392 0.913043
43 3HC 0.605634 0.954023
44 1HE 0.605634 0.922222
45 BCO 0.605634 0.943182
46 IVC 0.605634 0.954023
47 A1S 0.605634 0.943182
48 MLC 0.605634 0.943182
49 KFV 0.604167 0.884211
50 COF 0.604167 0.922222
51 KGA 0.604167 0.873684
52 YE1 0.601399 0.931818
53 LCV 0.601399 0.846939
54 SO5 0.601399 0.846939
55 MCA 0.601399 0.932584
56 COO 0.601399 0.943182
57 4CA 0.6 0.932584
58 SCA 0.597222 0.943182
59 YXS 0.597222 0.85567
60 YXR 0.597222 0.85567
61 IRC 0.593103 0.954023
62 BYC 0.593103 0.943182
63 2KQ 0.593103 0.922222
64 CA8 0.593103 0.85567
65 COW 0.593103 0.932584
66 3CP 0.593103 0.943182
67 HGG 0.593103 0.943182
68 1GZ 0.593103 0.932584
69 FAQ 0.589041 0.943182
70 BCA 0.589041 0.932584
71 1CV 0.586667 0.943182
72 GRA 0.585034 0.943182
73 HXC 0.585034 0.922222
74 TGC 0.581081 0.932584
75 2NE 0.577181 0.922222
76 CO8 0.577181 0.922222
77 CIC 0.577181 0.943182
78 1CZ 0.577181 0.932584
79 S0N 0.577181 0.921348
80 4CO 0.573333 0.932584
81 0FQ 0.573333 0.943182
82 5F9 0.573333 0.922222
83 MFK 0.573333 0.922222
84 ST9 0.573333 0.922222
85 MYA 0.573333 0.922222
86 DCC 0.573333 0.922222
87 UCC 0.573333 0.922222
88 01A 0.569536 0.902174
89 0ET 0.569536 0.922222
90 MRR 0.568627 0.922222
91 MRS 0.568627 0.922222
92 WCA 0.565789 0.922222
93 CS8 0.565789 0.912088
94 DAK 0.564935 0.912088
95 NHM 0.562092 0.922222
96 HDC 0.562092 0.922222
97 UOQ 0.562092 0.922222
98 NHW 0.562092 0.922222
99 4KX 0.562092 0.912088
100 8Z2 0.56129 0.912088
101 HFQ 0.558442 0.922222
102 YNC 0.554839 0.932584
103 J5H 0.554839 0.943182
104 NHQ 0.55414 0.954023
105 01K 0.553459 0.943182
106 F8G 0.55 0.882979
107 1HA 0.5375 0.922222
108 7L1 0.534722 0.932584
109 COT 0.530864 0.943182
110 CA3 0.52439 0.943182
111 CO7 0.516556 0.943182
112 ATP A 0.511628 0.8
113 ATP A A A 0.511628 0.8
114 CA5 0.508876 0.902174
115 UCA 0.505882 0.922222
116 93P 0.505882 0.932584
117 93M 0.5 0.932584
118 OXT 0.494444 0.903226
119 N9V 0.487342 0.89011
120 PAP 0.479339 0.77907
121 JBT 0.475936 0.864583
122 5TW 0.472826 0.882979
123 4BN 0.472826 0.882979
124 A3P 0.466102 0.767442
125 A A A 0.461538 0.845238
126 BSJ 0.459016 0.912088
127 ATP MG 0.455285 0.809524
128 ADP PO3 0.455285 0.809524
129 ADP ALF 0.452381 0.755556
130 ALF ADP 0.452381 0.755556
131 ADP BMA 0.450382 0.813953
132 VO4 ADP 0.448819 0.781609
133 ADP VO4 0.448819 0.781609
134 A A 0.44697 0.770115
135 ADP MG 0.446281 0.809524
136 NMN AMP PO4 0.445205 0.775281
137 PTJ 0.443609 0.83908
138 DAL AMP 0.44186 0.823529
139 PAX 0.437909 0.782609
140 GAP 0.436508 0.835294
141 AHZ 0.435714 0.791209
142 PAJ 0.435115 0.872093
143 PPS 0.433071 0.723404
144 PO4 PO4 A A A A PO4 0.428571 0.776471
145 APC G U 0.426667 0.747253
146 0WD 0.425676 0.758242
147 ARG AMP 0.421429 0.842697
148 TYR AMP 0.417266 0.816092
149 N01 0.417219 0.823529
150 AF3 ADP 3PG 0.416667 0.769231
151 AMP NAD 0.416107 0.802326
152 3AM 0.415254 0.755814
153 AR6 AR6 0.411348 0.790698
154 8LE 0.410853 0.837209
155 AGS 0.409449 0.775281
156 SAP 0.409449 0.775281
157 MYR AMP 0.408759 0.852273
158 G A A A 0.406667 0.777778
159 UOC COA 0.405229 0.75
160 U A G G 0.403974 0.766667
161 ADP 0.403226 0.790698
162 A2D 0.401639 0.790698
163 52H 0.401515 0.757895
164 AN2 0.4 0.781609
Ligand no: 2; Ligand: COA; Similar ligands found: 233
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 30N 0.871795 0.913979
7 AMX 0.871795 0.988235
8 CAO 0.871795 0.965909
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 FCX 0.857143 0.94382
12 FAM 0.857143 0.954545
13 ACO 0.857143 0.965909
14 HAX 0.85 0.954545
15 FYN 0.842975 1
16 3KK 0.842975 0.977012
17 YZS 0.836066 0.885417
18 MCD 0.836066 0.954545
19 KGP 0.836066 0.885417
20 CA6 0.836066 0.885417
21 OXK 0.836066 0.977012
22 COK 0.836066 0.977012
23 SOP 0.836066 0.977012
24 1VU 0.829268 0.965909
25 CO6 0.829268 0.977012
26 CMC 0.829268 0.977012
27 NMX 0.829268 0.903226
28 CAJ 0.822581 0.954545
29 SCD 0.822581 0.976744
30 2MC 0.822581 0.934066
31 2CP 0.81746 0.965909
32 MLC 0.816 0.977012
33 A1S 0.816 0.977012
34 1HE 0.816 0.955056
35 BCO 0.816 0.977012
36 IVC 0.816 0.988372
37 3HC 0.816 0.988372
38 KGJ 0.816 0.893617
39 COD 0.810345 0.988235
40 YE1 0.809524 0.965517
41 MCA 0.809524 0.965909
42 LCV 0.809524 0.876289
43 SO5 0.809524 0.876289
44 CAA 0.809524 0.988372
45 COO 0.809524 0.977012
46 SCA 0.80315 0.977012
47 YXR 0.80315 0.885417
48 MC4 0.80315 0.923913
49 YXS 0.80315 0.885417
50 IRC 0.796875 0.988372
51 COF 0.796875 0.955056
52 KFV 0.796875 0.894737
53 2KQ 0.796875 0.955056
54 3CP 0.796875 0.977012
55 1GZ 0.796875 0.965909
56 CA8 0.796875 0.885417
57 HGG 0.796875 0.977012
58 BYC 0.796875 0.977012
59 KGA 0.796875 0.884211
60 COW 0.796875 0.965909
61 4CA 0.790698 0.965909
62 BCA 0.790698 0.965909
63 FAQ 0.790698 0.977012
64 HXC 0.784615 0.955056
65 GRA 0.784615 0.977012
66 1CV 0.781955 0.977012
67 TGC 0.778626 0.965909
68 2NE 0.772727 0.955056
69 CO8 0.772727 0.955056
70 S0N 0.772727 0.954545
71 CIC 0.772727 0.977012
72 1CZ 0.772727 0.965909
73 UCC 0.766917 0.955056
74 DCC 0.766917 0.955056
75 ST9 0.766917 0.955056
76 5F9 0.766917 0.955056
77 MFK 0.766917 0.955056
78 4CO 0.766917 0.965909
79 0FQ 0.766917 0.977012
80 MYA 0.766917 0.955056
81 0ET 0.761194 0.955056
82 01A 0.761194 0.934066
83 CS8 0.755556 0.944444
84 WCA 0.755556 0.955056
85 NHW 0.75 0.955056
86 HDC 0.75 0.955056
87 4KX 0.75 0.944444
88 UOQ 0.75 0.955056
89 NHM 0.75 0.955056
90 MRS 0.744526 0.955056
91 MRR 0.744526 0.955056
92 HFQ 0.744526 0.955056
93 YNC 0.73913 0.965909
94 J5H 0.73913 0.977012
95 DAK 0.73913 0.944444
96 COA FLC 0.736 0.965116
97 8Z2 0.733813 0.944444
98 NHQ 0.723404 0.988372
99 F8G 0.715278 0.913979
100 1HA 0.713287 0.955056
101 01K 0.708333 0.977012
102 COT 0.703448 0.977012
103 CCQ 0.695652 0.934066
104 CA3 0.693878 0.977012
105 7L1 0.692308 0.965909
106 CA5 0.671053 0.934066
107 93P 0.666667 0.965909
108 UCA 0.666667 0.955056
109 CO7 0.664234 0.977012
110 N9V 0.647887 0.922222
111 93M 0.64557 0.965909
112 OXT 0.634146 0.913979
113 4BN 0.607143 0.913979
114 5TW 0.607143 0.913979
115 PAP 0.603604 0.811765
116 JBT 0.598837 0.894737
117 BSJ 0.592814 0.944444
118 HMG 0.581081 0.943182
119 COA PLM 0.573333 0.922222
120 PLM COA 0.573333 0.922222
121 A3P 0.54955 0.8
122 PPS 0.547009 0.752688
123 ASP ASP ASP ILE CMC NH2 0.536585 0.932584
124 0WD 0.521739 0.788889
125 SFC 0.490683 0.955056
126 RFC 0.490683 0.955056
127 191 0.490196 0.865979
128 ACE SER ASP ALY THR NH2 COA 0.483333 0.932584
129 3AM 0.482143 0.788235
130 PTJ 0.48062 0.872093
131 4PS 0.477477 0.682353
132 A22 0.468254 0.813953
133 A2D 0.465517 0.802326
134 PUA 0.462585 0.820225
135 PAJ 0.460938 0.883721
136 HQG 0.460317 0.813953
137 SAP 0.459016 0.806818
138 ATR 0.459016 0.8
139 AGS 0.459016 0.806818
140 3OD 0.458015 0.825581
141 ADP 0.453782 0.823529
142 9BG 0.451389 0.788889
143 A2R 0.448819 0.813953
144 8LE 0.448 0.848837
145 BA3 0.445378 0.802326
146 NA7 0.442748 0.858824
147 OAD 0.442748 0.825581
148 HEJ 0.442623 0.823529
149 ATP 0.442623 0.823529
150 B4P 0.441667 0.802326
151 AP5 0.441667 0.802326
152 AQP 0.439024 0.823529
153 2A5 0.439024 0.847059
154 5FA 0.439024 0.823529
155 AR6 0.439024 0.802326
156 APR 0.439024 0.802326
157 AN2 0.438017 0.813953
158 AT4 0.438017 0.816092
159 48N 0.435714 0.808989
160 M33 0.434426 0.813953
161 8LQ 0.434109 0.837209
162 9X8 0.431818 0.806818
163 SRP 0.429688 0.837209
164 ANP 0.428571 0.804598
165 ADQ 0.427481 0.804598
166 YLB 0.426573 0.908046
167 YLP 0.425532 0.886364
168 5AL 0.425197 0.813953
169 7D3 0.425 0.793103
170 AD9 0.424 0.804598
171 APU 0.423611 0.786517
172 7D4 0.422764 0.793103
173 CA0 0.422764 0.804598
174 25L 0.422222 0.813953
175 ATF 0.421875 0.795455
176 F2R 0.421769 0.865169
177 NJP 0.421769 0.806818
178 A2P 0.421488 0.788235
179 A A A 0.421053 0.813953
180 8QN 0.419847 0.813953
181 PNS 0.419643 0.682353
182 ACP 0.419355 0.825581
183 KG4 0.419355 0.804598
184 8LH 0.418605 0.837209
185 J4G 0.41791 0.848837
186 NDP 0.417808 0.788889
187 ACQ 0.417323 0.825581
188 A1R 0.416667 0.882353
189 ATP A A A 0.416058 0.770115
190 ATP A 0.416058 0.770115
191 AMP 0.415254 0.8
192 A 0.415254 0.8
193 FYA 0.414815 0.813953
194 TXA 0.414815 0.816092
195 1ZZ 0.414815 0.842697
196 NB8 0.414815 0.808989
197 00A 0.413534 0.758242
198 DLL 0.413534 0.793103
199 AHX 0.413534 0.829545
200 PAX 0.412903 0.793478
201 DQV 0.411348 0.813953
202 OMR 0.409722 0.853933
203 9ZD 0.409091 0.818182
204 OOB 0.409091 0.793103
205 25A 0.409091 0.802326
206 9ZA 0.409091 0.818182
207 NPW 0.408163 0.822222
208 6YZ 0.407692 0.825581
209 A A 0.407407 0.781609
210 WAQ 0.407407 0.860465
211 TAT 0.40625 0.816092
212 T99 0.40625 0.816092
213 A3R 0.406015 0.882353
214 AMO 0.406015 0.837209
215 4AD 0.406015 0.827586
216 B5Y 0.405797 0.786517
217 YAP 0.405797 0.806818
218 FA5 0.405797 0.816092
219 TXP 0.405405 0.829545
220 ABM 0.404959 0.781609
221 45A 0.404959 0.781609
222 PRX 0.404762 0.825581
223 BIS 0.404412 0.818182
224 ME8 0.404412 0.842697
225 AFH 0.404255 0.78022
226 J7V 0.403846 0.778947
227 LQJ 0.402878 0.781609
228 NAI 0.402778 0.777778
229 ODP 0.402685 0.78022
230 DAL AMP 0.401515 0.793103
231 SRA 0.4 0.784091
232 ADX 0.4 0.752688
233 AU1 0.4 0.804598
Ligand no: 3; Ligand: FLC; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FLC 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HXM; Ligand: FLC; 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: 6hxm.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6HXM; Ligand: FLC; 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: 6hxm.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6HXM; Ligand: COA FLC; 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: 6hxm.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6HXM; 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: 4) in the query (biounit: 6hxm.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6HXM; 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: 5) in the query (biounit: 6hxm.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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