Receptor
PDB id Resolution Class Description Source Keywords
5TE1 2.25 Å EC: 2.3.3.8 C20S, C293G MUTANT N-TERMINAL HUMAN ATP CITRATE LYASE BOUND HYDROXYCITRATE HOMO SAPIENS ATP GRASP DOMAIN 4R HYDROXYCITRATE TRANSFERASE
Ref.: BINDING OF HYDROXYCITRATE TO HUMAN ATP-CITRATE LYAS ACTA CRYSTALLOGR D STRUCT V. 73 660 2017 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA B:903;
A:903;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
PO4 B:902;
A:902;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
7A2 A:901;
B:901;
Valid;
Valid;
none;
none;
submit data
208.123 C6 H8 O8 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TE1 2.25 Å EC: 2.3.3.8 C20S, C293G MUTANT N-TERMINAL HUMAN ATP CITRATE LYASE BOUND HYDROXYCITRATE HOMO SAPIENS ATP GRASP DOMAIN 4R HYDROXYCITRATE TRANSFERASE
Ref.: BINDING OF HYDROXYCITRATE TO HUMAN ATP-CITRATE LYAS ACTA CRYSTALLOGR D STRUCT V. 73 660 2017 BIOL
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5TE1 - 7A2 C6 H8 O8 C(C(=O)O)[....
2 3PFF - TLA C4 H6 O6 [C@@H]([C@....
3 5TEQ - FLC C6 H5 O7 C(C(=O)[O-....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5TE1 - 7A2 C6 H8 O8 C(C(=O)O)[....
2 3PFF - TLA C4 H6 O6 [C@@H]([C@....
3 5TEQ - FLC C6 H5 O7 C(C(=O)[O-....
50% 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 5TE1 - 7A2 C6 H8 O8 C(C(=O)O)[....
2 3PFF - TLA C4 H6 O6 [C@@H]([C@....
3 5TEQ - FLC C6 H5 O7 C(C(=O)[O-....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7A2; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 7A2 1 1
2 7A3 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 7A2; Similar ligands found: 208
No: Ligand Similarity coefficient
1 CIT 0.9729
2 FLC 0.9685
3 NTC 0.9407
4 ICT 0.9377
5 QAT 0.9247
6 3S4 0.9203
7 ENL 0.9201
8 1AL 0.9201
9 MIC 0.9187
10 GM7 0.9171
11 GZ8 0.9168
12 QAS 0.9152
13 TRC 0.9116
14 XQB 0.9114
15 ATH 0.9109
16 IPM 0.9086
17 5ZZ 0.9050
18 YQA 0.9046
19 4WK 0.9041
20 TRA 0.9037
21 GJS 0.9026
22 791 0.9022
23 NTM 0.9000
24 H62 0.8999
25 NCD 0.8987
26 091 0.8983
27 G8M 0.8966
28 MAH 0.8951
29 KLW 0.8948
30 X1E 0.8936
31 5NI 0.8926
32 210 0.8921
33 K2P 0.8918
34 P4B 0.8917
35 TSA 0.8910
36 BGC 0.8907
37 1F1 0.8902
38 AH8 0.8891
39 KDO 0.8889
40 CCB 0.8886
41 OIA 0.8881
42 8VN 0.8880
43 GBN 0.8878
44 ADA 0.8873
45 PRZ 0.8871
46 ASC 0.8864
47 GLY LEU 0.8864
48 V6F 0.8859
49 6R8 0.8855
50 0JD 0.8840
51 X09 0.8840
52 3AL 0.8839
53 LFR 0.8838
54 2AL 0.8830
55 8WQ 0.8829
56 IUP 0.8827
57 3MF 0.8822
58 I3A 0.8821
59 15N 0.8819
60 GLY ASP 0.8818
61 IAC 0.8815
62 NLQ 0.8814
63 L14 0.8813
64 HCA 0.8808
65 9PY 0.8808
66 GLA 0.8807
67 GTR 0.8801
68 GCU 0.8801
69 SF9 0.8797
70 KDF 0.8795
71 5HY 0.8786
72 1U5 0.8785
73 CBF 0.8785
74 NHC 0.8778
75 NLG 0.8775
76 CAX 0.8775
77 OA3 0.8769
78 GCB 0.8769
79 2C2 0.8764
80 ISD 0.8764
81 ICO 0.8762
82 SIF 0.8762
83 9RH 0.8760
84 BDP 0.8759
85 FF3 0.8758
86 EVA 0.8754
87 ZXD 0.8753
88 F34 0.8752
89 4TE 0.8752
90 ECG 0.8750
91 AVI 0.8747
92 FHN 0.8746
93 2ZM 0.8745
94 ALA LEU 0.8743
95 DMO 0.8739
96 3R9 0.8738
97 BBK 0.8736
98 MAN 0.8731
99 FA0 0.8730
100 R1P 0.8726
101 M74 0.8725
102 3A9 0.8724
103 APG 0.8721
104 GLC 0.8718
105 PSV 0.8718
106 3GQ 0.8715
107 6NT 0.8711
108 RAT 0.8709
109 41K 0.8704
110 DOB 0.8700
111 5CU 0.8698
112 0HO 0.8697
113 3C7 0.8692
114 CKX 0.8692
115 5RN 0.8690
116 EKN 0.8689
117 NFQ 0.8687
118 E7Z 0.8686
119 CDV 0.8682
120 QQQ 0.8680
121 CS2 0.8678
122 92K 0.8677
123 2PG 0.8674
124 2O6 0.8674
125 ABI 0.8672
126 NQM 0.8671
127 HMQ 0.8670
128 GAF 0.8668
129 5RO 0.8668
130 7HQ 0.8667
131 KAI 0.8667
132 C5A 0.8664
133 NDG 0.8664
134 3CU 0.8663
135 BHA 0.8659
136 5XR 0.8656
137 N2I 0.8656
138 6NI 0.8655
139 H6B 0.8654
140 3NY 0.8653
141 XSP 0.8651
142 6LW 0.8650
143 TSS 0.8648
144 9SE 0.8647
145 AN0 0.8647
146 GCO 0.8646
147 MR1 0.8645
148 GOX 0.8644
149 0FK 0.8643
150 RNS 0.8642
151 0HN 0.8641
152 OEM 0.8640
153 15L 0.8637
154 GXL 0.8632
155 JTH 0.8631
156 5OB 0.8631
157 4M0 0.8628
158 3PO 0.8627
159 HDL 0.8625
160 X6X 0.8624
161 9ZE 0.8623
162 8ZE 0.8622
163 GJP 0.8622
164 FA3 0.8622
165 4NC 0.8621
166 NGT 0.8621
167 PPK 0.8618
168 IPB 0.8617
169 PQK 0.8616
170 6FZ 0.8615
171 Z5P 0.8612
172 SF6 0.8612
173 NGW 0.8610
174 AOR 0.8607
175 5XC 0.8602
176 PAF 0.8602
177 OMD 0.8601
178 MEV 0.8600
179 X0V 0.8597
180 DQA 0.8596
181 EXD 0.8593
182 VOH 0.8592
183 0FA 0.8589
184 289 0.8589
185 R9Y 0.8587
186 27B 0.8587
187 GIV 0.8587
188 12T 0.8582
189 0LH 0.8573
190 FOC 0.8573
191 K2Q 0.8568
192 1SV 0.8566
193 BZ3 0.8565
194 2H5 0.8564
195 2EC 0.8563
196 GCV 0.8562
197 MAJ 0.8560
198 ICB 0.8557
199 4P0 0.8557
200 4FH 0.8553
201 S8A 0.8546
202 SYV 0.8542
203 FDK 0.8539
204 RIM 0.8532
205 2FY 0.8529
206 EU7 0.8518
207 XIY 0.8516
208 2BG 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TE1; Ligand: 7A2; 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: 5te1.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5TE1; Ligand: 7A2; 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: 5te1.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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