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Receptor
PDB id Resolution Class Description Source Keywords
4AF5 1.9 Å NON-ENZYME: TRANSCRIPT_TRANSLATE STRUCTURE OF THE C. GLUTAMICUM ACNR CRYSTAL FORM I CORYNEBACTERIUM GLUTAMICUM TRANSCRIPTION ACONITASE TETR REPRESSOR
Ref.: CRYSTAL AND SOLUTION STUDIES REVEAL THAT THE TRANSCRIPTIONAL REGULATOR ACNR OF CORYNEBACTERIUM GLUTAMICUM IS REGULATED BY CITRATE:MG2+ BINDING TO CANONICAL POCKET. J.BIOL.CHEM. V. 288 15800 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1187;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
CIT A:1188;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AF5 1.9 Å NON-ENZYME: TRANSCRIPT_TRANSLATE STRUCTURE OF THE C. GLUTAMICUM ACNR CRYSTAL FORM I CORYNEBACTERIUM GLUTAMICUM TRANSCRIPTION ACONITASE TETR REPRESSOR
Ref.: CRYSTAL AND SOLUTION STUDIES REVEAL THAT THE TRANSCRIPTIONAL REGULATOR ACNR OF CORYNEBACTERIUM GLUTAMICUM IS REGULATED BY CITRATE:MG2+ BINDING TO CANONICAL POCKET. J.BIOL.CHEM. V. 288 15800 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 4AF5 - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 4AF5 - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4AF5 - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AF5; Ligand: CIT; Similar sites found with APoc: 240
This union binding pocket(no: 1) in the query (biounit: 4af5.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5SVV FMN None
2 5DEY 59T None
3 2Z6D FMN None
4 1Q3P GLU ALA GLN THR ARG LEU None
5 3T3C 017 None
6 4WUJ FMN None
7 4GFD 0YB None
8 3IS2 FAD None
9 2AZC 3TL None
10 4S15 4D8 None
11 5LW0 AR6 None
12 5DUS APR None
13 2FHK MFN None
14 5NNT DPV None
15 5LU5 M7P None
16 6ALW BNV 1.05263
17 4B1W ATP 1.05263
18 5DKK FMN 1.37931
19 4JD3 COA 1.57895
20 4IZY 1J2 1.57895
21 5OJI ISN 1.57895
22 1S9A BEZ 1.57895
23 2MAS PIR 1.57895
24 6BQK Z1E 2.10526
25 4USF 6UI 2.10526
26 5T8O 76Z 2.10526
27 4NBU NAI 2.10526
28 5UC1 486 2.10526
29 5K8C NAD 2.10526
30 5M3E APR 2.42424
31 1XSE NDP 2.63158
32 3OID NDP 2.63158
33 6CMJ F6J 2.63158
34 2O3Z AI7 2.63158
35 5MZY 8EZ 2.63158
36 3ITJ FAD 2.63158
37 6H3O FAD 2.63158
38 3KN5 ANP 2.63158
39 3WXB NDP 2.63158
40 5UI2 EQ3 2.63158
41 1ZUI SKM 2.97619
42 3LAD FAD 3.15789
43 2ZV2 609 3.15789
44 1NZY BCA 3.15789
45 1JXZ BCA 3.15789
46 6MB9 NMY 3.15789
47 6MB9 COA 3.15789
48 2RFI SAH 3.15789
49 5BO9 CSF 3.15789
50 5BO9 SIA GAL NGS 3.15789
51 3HNA SAH 3.15789
52 4H03 ATP 3.15789
53 4H03 LAR 3.15789
54 5EXW 7DT 3.15789
55 3SWC SAH 3.15789
56 3KRL KRL 3.15789
57 4ZS4 ATP 3.15789
58 2B99 RDL 3.20513
59 2A8X FAD 3.68421
60 4M52 M52 3.68421
61 4M52 FAD 3.68421
62 4O0L NDP 3.68421
63 1U59 STU 3.68421
64 1ZOA 140 3.68421
65 5A6N U7E 3.68421
66 3I51 45C 3.68421
67 5NII FAD 3.68421
68 4F97 GDP 3.68421
69 4RVU NDP 3.68421
70 1V0O INR 3.68421
71 1RO7 CSF 3.68421
72 2YCH ATP 3.68421
73 3OU2 SAH 3.68421
74 4P5E N6P 3.94737
75 4DQ2 BTX 3.96341
76 5OVV ACE ILE GLU SER THR GLU ILE 4.06504
77 1C3M MAN MAN 4.08163
78 6GBV FMN 4.10959
79 2WPF WPF 4.21053
80 2WPF FAD 4.21053
81 1EU1 GLC 4.21053
82 2JAH NDP 4.21053
83 1GEG NAD 4.21053
84 3D3W NAP 4.21053
85 2B9F ADP 4.21053
86 2B9H ADP 4.21053
87 5LOF 70R 4.21053
88 5USZ SKE 4.21053
89 2WTX UDP 4.21053
90 1PR9 NAP 4.21053
91 6BQ6 TER 4.21053
92 2B9J ADP 4.21053
93 2ZSC BTN 4.25532
94 1MID LAP 4.3956
95 3T50 FMN 4.6875
96 2NYA MGD 4.73684
97 4KVL PLM 4.73684
98 2J7T 274 4.73684
99 2JAP NDP 4.73684
100 1K7L 544 4.73684
101 4CSV STI 4.73684
102 3PXP MYR 4.73684
103 5L53 NAP 4.73684
104 4Z94 ATP 4.73684
105 1FFU CDP 4.90798
106 1P0F NAP 5.09383
107 5A89 FMN 5.12821
108 1OPK P16 5.26316
109 3NKS FAD 5.26316
110 4I4B NAD 5.26316
111 3ZNN FAD 5.26316
112 3ZNN 4WL 5.26316
113 3EKK GS2 5.26316
114 4EWH T77 5.26316
115 1W0J ADP BEF 5.26316
116 3KMR EQN 5.26316
117 4K2G 1OQ 5.29412
118 5FIT AP2 5.44218
119 1RSD PSB 5.78512
120 2OFV 242 5.78947
121 4WNP 3RJ 5.78947
122 1D4D FAD 5.78947
123 3BF1 ADP 5.78947
124 4QWT ACD 5.78947
125 2BLE 5GP 5.78947
126 5ODQ FAD 5.78947
127 5XNC MTA 5.78947
128 1IY8 NAD 5.78947
129 4WAS COO 5.78947
130 4NBT NAD 5.78947
131 5N5U 7N8 5.78947
132 1GQY ACP 5.78947
133 5N5U AMP 5.78947
134 4QTB 38Z 5.78947
135 5W4W 9WG 5.78947
136 5IDM ANP 6.14525
137 4CQE CQE 6.31579
138 2RGO FAD 6.31579
139 3EYA FAD 6.31579
140 6FX0 E9T 6.31579
141 5CAE SIN 6.31579
142 4PIV NDP 6.31579
143 5X8G S0N 6.31579
144 2IO8 ADP 6.31579
145 5ZTN CUR 6.31579
146 1D4O NAP 6.52174
147 1N62 MCN 6.62651
148 4JB1 FAD 6.84211
149 1NFQ NAI 6.84211
150 3QWI NAP 6.84211
151 5EZ7 FAD 6.84211
152 3RNM FAD 6.84211
153 1U7T TDT 6.84211
154 3WIR BGC 6.84211
155 1JA9 NDP 6.84211
156 5K7K 6RJ 6.84211
157 1U8V FAD 6.84211
158 2OQ2 A3P 6.84211
159 5FOE GDP 6.84211
160 6ECW SAH 6.84211
161 4EKQ NPO 6.95187
162 2Z7R STU 7.36842
163 6A1G 9OL 7.36842
164 2GMH FAD 7.36842
165 2Y88 2ER 7.36842
166 5VN0 NAI 7.36842
167 1S17 GNR 7.77778
168 2F5Z FAD 7.8125
169 3AQV TAK 7.89474
170 3PP0 03Q 7.89474
171 4JDR FAD 7.89474
172 2HFP NSI 7.89474
173 5JLB SAH 7.89474
174 4YNM SAM 7.89474
175 2C6Q IMP 7.89474
176 1FAO 4IP 7.93651
177 4UWJ MYA 8.42105
178 4UWJ 7L5 8.42105
179 1ZBQ NAD 8.42105
180 3TN7 NJP 8.42105
181 3A28 NAD 8.42105
182 4CQM NAP 8.42105
183 4EDK GTP 8.42105
184 1NJJ ORX 8.42105
185 3RZ3 U94 8.74317
186 5U3B 7TD 8.94737
187 2WET FAD 8.94737
188 2E7Z MGD 8.94737
189 2Q97 ATP 9.30233
190 4Y9J UCC 9.47368
191 4O08 PO6 9.47368
192 1ME8 RVP 9.47368
193 4USI ATP 9.74026
194 2V7O DRN 10
195 1G0N NDP 10
196 4GU5 FAD 10
197 3MKH FAD 10
198 2XVF FAD 10
199 3O0G 3O0 10.0671
200 4BCN T9N 10.5263
201 6F5W KG1 10.5263
202 5Y86 HRM 10.5263
203 1JQI FAD 10.5263
204 6GUE FB8 10.5263
205 1WDK N8E 10.5263
206 1YKD CMP 10.5263
207 5DJT FMN 11.0345
208 5DJU FMN 11.4754
209 2DTX BMA 11.5789
210 3SQG TP7 11.5789
211 4X7R 3YW 12.6316
212 4X7R UDP 12.6316
213 3AB1 FAD 12.6316
214 1N5D NDP 12.6316
215 2YVJ NAI 12.844
216 1XG5 NAP 13.1579
217 2GEK GDP 13.6842
218 3RO7 TDR 14.2105
219 2BOY BHO 14.2105
220 5OBY ANP 14.7368
221 4J56 FAD 15.7895
222 2YAB AMP 15.7895
223 1LDN NAD 16.3158
224 5NTW 98N 16.8421
225 1T36 ADP 16.8421
226 1Z6T ADP 17.8947
227 5THY SAH 18.9474
228 4LOC OXM 18.9474
229 3AFN NAP 18.9922
230 2X7J TPP 19.4737
231 4E90 7RG 21.5789
232 3BK2 U5P 23.6842
233 2CK3 ANP 24
234 2CK3 ADP 24
235 2V7Q ADP 24
236 2J9C ATP 27.7311
237 5AXH GLC GLC GLC GLC 28.9474
238 3TA2 ATP 29.661
239 3TA2 AKG 29.661
240 4C2V YJA 34.0909
Pocket No.: 2; Query (leader) PDB : 4AF5; 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: 2) in the query (biounit: 4af5.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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