Receptor
PDB id Resolution Class Description Source Keywords
1REQ 2 Å EC: 5.4.99.2 METHYLMALONYL-COA MUTASE PROPIONIBACTERIUM FREUDENREICHII SUBSPSHERMANII ISOMERASE MUTASE INTRAMOLECULAR TRANSFERASE
Ref.: HOW COENZYME B12 RADICALS ARE GENERATED: THE CRYSTA STRUCTURE OF METHYLMALONYL-COENZYME A MUTASE AT 2 A RESOLUTION. STRUCTURE V. 4 339 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B12 A:800;
C:800;
Part of Protein;
Part of Protein;
none;
none;
submit data
1330.36 C62 H89 Co N13 O14 P Cc1cc...
DCA A:801;
C:801;
Valid;
Valid;
none;
none;
submit data
735.469 C21 H36 N7 O16 P3 CCNC(...
GOL A:802;
A:803;
B:1;
B:639;
B:640;
C:802;
C:803;
D:1;
D:639;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1REQ 2 Å EC: 5.4.99.2 METHYLMALONYL-COA MUTASE PROPIONIBACTERIUM FREUDENREICHII SUBSPSHERMANII ISOMERASE MUTASE INTRAMOLECULAR TRANSFERASE
Ref.: HOW COENZYME B12 RADICALS ARE GENERATED: THE CRYSTA STRUCTURE OF METHYLMALONYL-COENZYME A MUTASE AT 2 A RESOLUTION. STRUCTURE V. 4 339 1996
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6REQ - 3CP C25 H42 N7 O18 P3 S CC(C)(CO[P....
2 2REQ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 5REQ - MCD C26 H42 N7 O19 P3 C[C@@H](C(....
4 4REQ - MCA C25 H40 N7 O19 P3 S C[C@H](C(=....
5 7REQ - 2CP C25 H42 N7 O18 P3 S C[C@@H](CS....
6 1REQ - DCA C21 H36 N7 O16 P3 CCNC(=O)CC....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6REQ - 3CP C25 H42 N7 O18 P3 S CC(C)(CO[P....
2 2REQ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 5REQ - MCD C26 H42 N7 O19 P3 C[C@@H](C(....
4 4REQ - MCA C25 H40 N7 O19 P3 S C[C@H](C(=....
5 7REQ - 2CP C25 H42 N7 O18 P3 S C[C@@H](CS....
6 1REQ - DCA C21 H36 N7 O16 P3 CCNC(=O)CC....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6REQ - 3CP C25 H42 N7 O18 P3 S CC(C)(CO[P....
2 2REQ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 5REQ - MCD C26 H42 N7 O19 P3 C[C@@H](C(....
4 4REQ - MCA C25 H40 N7 O19 P3 S C[C@H](C(=....
5 7REQ - 2CP C25 H42 N7 O18 P3 S C[C@@H](CS....
6 1REQ - DCA C21 H36 N7 O16 P3 CCNC(=O)CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DCA; Similar ligands found: 252
No: Ligand ECFP6 Tc MDL keys Tc
1 DCA 1 1
2 0T1 0.910714 0.976744
3 COA 0.893805 0.954023
4 ETB 0.892857 0.942529
5 30N 0.87069 0.873684
6 CAO 0.87069 0.922222
7 COS 0.87069 0.932584
8 AMX 0.87069 0.965116
9 CMX 0.863248 0.954023
10 SCO 0.863248 0.954023
11 ACO 0.855932 0.94382
12 FAM 0.855932 0.932584
13 FCX 0.855932 0.922222
14 HAX 0.84874 0.932584
15 1VU 0.842975 0.965909
16 FYN 0.841667 0.954023
17 3KK 0.841667 0.954545
18 CAJ 0.836066 0.977012
19 YZS 0.834711 0.865979
20 SOP 0.834711 0.954545
21 OXK 0.834711 0.932584
22 KGP 0.834711 0.865979
23 MCD 0.834711 0.954545
24 COK 0.834711 0.932584
25 CA6 0.834711 0.865979
26 IVC 0.829268 0.943182
27 3HC 0.829268 0.943182
28 BCO 0.829268 0.954545
29 CO6 0.827869 0.954545
30 CMC 0.827869 0.932584
31 NMX 0.827869 0.882979
32 SCD 0.821138 0.954023
33 2MC 0.821138 0.913043
34 MLC 0.814516 0.932584
35 1HE 0.814516 0.912088
36 A1S 0.814516 0.932584
37 KGJ 0.814516 0.893617
38 COW 0.809524 0.922222
39 CA8 0.809524 0.846939
40 HGG 0.809524 0.932584
41 BYC 0.809524 0.932584
42 MCA 0.808 0.94382
43 CAA 0.808 0.943182
44 SO5 0.808 0.857143
45 LCV 0.808 0.857143
46 YE1 0.808 0.943182
47 COO 0.808 0.932584
48 FAQ 0.80315 0.932584
49 YXR 0.801587 0.865979
50 MC4 0.801587 0.903226
51 YXS 0.801587 0.865979
52 2CP 0.801587 0.94382
53 SCA 0.801587 0.932584
54 HXC 0.796875 0.955056
55 KGA 0.795276 0.884211
56 2KQ 0.795276 0.933333
57 KFV 0.795276 0.875
58 IRC 0.795276 0.943182
59 1GZ 0.795276 0.922222
60 COF 0.795276 0.912088
61 3CP 0.795276 0.932584
62 4CA 0.789062 0.922222
63 BCA 0.789062 0.922222
64 CO8 0.784615 0.955056
65 S0N 0.784615 0.932584
66 2NE 0.784615 0.912088
67 GRA 0.782946 0.932584
68 ST9 0.778626 0.955056
69 UCC 0.778626 0.955056
70 MYA 0.778626 0.955056
71 5F9 0.778626 0.955056
72 0FQ 0.778626 0.932584
73 DCC 0.778626 0.955056
74 MFK 0.778626 0.955056
75 TGC 0.776923 0.922222
76 0ET 0.772727 0.955056
77 1CZ 0.770992 0.922222
78 CIC 0.770992 0.932584
79 CS8 0.766917 0.944444
80 4CO 0.765152 0.922222
81 UOQ 0.761194 0.955056
82 NHW 0.761194 0.955056
83 HDC 0.761194 0.955056
84 NHM 0.761194 0.955056
85 01A 0.759399 0.892473
86 MRR 0.755556 0.955056
87 MRS 0.755556 0.955056
88 WCA 0.753731 0.912088
89 1CV 0.753731 0.932584
90 J5H 0.75 0.932584
91 4KX 0.748148 0.902174
92 8Z2 0.744526 0.944444
93 HFQ 0.742647 0.912088
94 DAK 0.737226 0.902174
95 YNC 0.737226 0.922222
96 1HA 0.723404 0.912088
97 NHQ 0.721429 0.943182
98 COD 0.719008 0.942529
99 COT 0.713287 0.932584
100 01K 0.706294 0.954545
101 CCQ 0.705882 0.913043
102 CA3 0.703448 0.932584
103 F8G 0.701389 0.893617
104 7L1 0.689922 0.94382
105 93P 0.675497 0.922222
106 N9V 0.669065 0.922222
107 CA5 0.668874 0.892473
108 UCA 0.664474 0.933333
109 CO7 0.661765 0.932584
110 93M 0.653846 0.922222
111 COA FLC 0.653846 0.920455
112 PAP 0.614679 0.811765
113 OXT 0.612121 0.893617
114 5TW 0.60479 0.893617
115 4BN 0.60479 0.893617
116 BSJ 0.6 0.902174
117 JBT 0.587209 0.875
118 COA PLM 0.581081 0.922222
119 PLM COA 0.581081 0.922222
120 HMG 0.578231 0.9
121 A3P 0.559633 0.8
122 PPS 0.556522 0.734043
123 ASP ASP ASP ILE CMC NH2 0.54321 0.911111
124 0WD 0.540741 0.788889
125 SFC 0.496855 0.933333
126 RFC 0.496855 0.933333
127 191 0.496689 0.865979
128 3AM 0.490909 0.788235
129 PTJ 0.488189 0.872093
130 ACE SER ASP ALY THR NH2 COA 0.480447 0.911111
131 PUA 0.479167 0.820225
132 A22 0.475806 0.813953
133 A2D 0.473684 0.802326
134 PAJ 0.468254 0.883721
135 HQG 0.467742 0.813953
136 8LE 0.467213 0.848837
137 ATR 0.466667 0.8
138 AGS 0.466667 0.786517
139 SAP 0.466667 0.786517
140 3OD 0.465116 0.825581
141 ADP 0.461538 0.823529
142 9BG 0.457746 0.788889
143 A2R 0.456 0.813953
144 BA3 0.452991 0.802326
145 ATP 0.45 0.823529
146 HEJ 0.45 0.823529
147 OAD 0.449612 0.825581
148 NA7 0.449612 0.858824
149 B4P 0.449153 0.802326
150 AP5 0.449153 0.802326
151 5FA 0.446281 0.823529
152 AR6 0.446281 0.802326
153 AQP 0.446281 0.823529
154 APR 0.446281 0.802326
155 2A5 0.446281 0.847059
156 AN2 0.445378 0.813953
157 YLB 0.442857 0.908046
158 YLP 0.442029 0.908046
159 48N 0.442029 0.829545
160 M33 0.441667 0.813953
161 8LQ 0.440945 0.837209
162 APU 0.439716 0.786517
163 9X8 0.438462 0.786517
164 OOB 0.4375 0.793103
165 SRP 0.436508 0.837209
166 ANP 0.435484 0.804598
167 ADQ 0.434109 0.804598
168 NDP 0.433566 0.788889
169 AT4 0.433333 0.795455
170 7D3 0.432203 0.793103
171 5AL 0.432 0.813953
172 FYA 0.431818 0.813953
173 AD9 0.430894 0.804598
174 DLL 0.430769 0.793103
175 00A 0.430769 0.758242
176 CA0 0.429752 0.804598
177 7D4 0.429752 0.793103
178 ATF 0.428571 0.795455
179 25L 0.428571 0.813953
180 A2P 0.428571 0.788235
181 F2R 0.427586 0.844444
182 NJP 0.427586 0.806818
183 A A A 0.427481 0.813953
184 8QN 0.426357 0.813953
185 ACP 0.42623 0.825581
186 KG4 0.42623 0.804598
187 OMR 0.425532 0.875
188 8LH 0.425197 0.837209
189 ACQ 0.424 0.825581
190 4AD 0.423077 0.827586
191 PRX 0.422764 0.847059
192 AMP 0.422414 0.8
193 A 0.422414 0.8
194 FA5 0.422222 0.816092
195 ATP A 0.422222 0.770115
196 ATP A A A 0.422222 0.770115
197 B5Y 0.422222 0.786517
198 1ZZ 0.421053 0.863636
199 TXA 0.421053 0.816092
200 NB8 0.421053 0.808989
201 AHX 0.419847 0.829545
202 LQJ 0.419118 0.781609
203 NAI 0.41844 0.777778
204 PAX 0.418301 0.793478
205 DQV 0.417266 0.813953
206 3UK 0.416667 0.784091
207 25A 0.415385 0.802326
208 9ZA 0.415385 0.818182
209 9ZD 0.415385 0.818182
210 6YZ 0.414062 0.825581
211 NPW 0.413793 0.822222
212 A A 0.413534 0.781609
213 B5V 0.413534 0.775281
214 J4G 0.413534 0.848837
215 WAQ 0.413534 0.83908
216 AP0 0.412587 0.769231
217 A1R 0.412214 0.882353
218 AMO 0.412214 0.837209
219 A3R 0.412214 0.882353
220 45A 0.411765 0.781609
221 YAP 0.411765 0.806818
222 ABM 0.411765 0.781609
223 TXP 0.410959 0.829545
224 ME8 0.410448 0.822222
225 BIS 0.410448 0.797753
226 AFH 0.410072 0.78022
227 DG1 0.409091 0.788889
228 1DG 0.409091 0.788889
229 ODP 0.408163 0.78022
230 DAL AMP 0.407692 0.793103
231 SRA 0.40678 0.764045
232 ADX 0.406504 0.734043
233 AU1 0.406504 0.804598
234 TYM 0.405594 0.816092
235 TXE 0.405594 0.818182
236 XNP 0.405405 0.791209
237 2AM 0.405172 0.8
238 A3G 0.403361 0.764706
239 A3T 0.403226 0.741176
240 50T 0.403226 0.793103
241 LAD 0.402985 0.862069
242 YLC 0.402778 0.863636
243 T99 0.401575 0.795455
244 GAP 0.401575 0.804598
245 TAT 0.401575 0.795455
246 B5M 0.40146 0.786517
247 CNA 0.401361 0.816092
248 AYB 0.401361 0.897727
249 NZQ 0.401361 0.8
250 52H 0.4 0.75
251 APC 0.4 0.837209
252 ARG AMP 0.4 0.813187
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1REQ; Ligand: DCA; 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: 1req.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1REQ; Ligand: DCA; 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: 1req.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
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