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 (2D)
Ligand no: 1; Ligand: DCA; Similar ligands found: 263
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 CAO 0.87069 0.922222
6 AMX 0.87069 0.965116
7 COS 0.87069 0.932584
8 30N 0.87069 0.873684
9 SCO 0.863248 0.954023
10 CMX 0.863248 0.954023
11 FAM 0.855932 0.932584
12 FCX 0.855932 0.922222
13 ACO 0.855932 0.94382
14 HAX 0.84874 0.932584
15 1VU 0.842975 0.965909
16 3KK 0.841667 0.954545
17 FYN 0.841667 0.954023
18 CAJ 0.836066 0.977012
19 OXK 0.834711 0.932584
20 YZS 0.834711 0.865979
21 KGP 0.834711 0.865979
22 CA6 0.834711 0.865979
23 SOP 0.834711 0.954545
24 MCD 0.834711 0.954545
25 COK 0.834711 0.932584
26 3HC 0.829268 0.943182
27 IVC 0.829268 0.943182
28 BCO 0.829268 0.954545
29 NMX 0.827869 0.882979
30 CO6 0.827869 0.954545
31 CMC 0.827869 0.932584
32 2MC 0.821138 0.913043
33 SCD 0.821138 0.954023
34 MLC 0.814516 0.932584
35 A1S 0.814516 0.932584
36 1HE 0.814516 0.912088
37 KGJ 0.814516 0.893617
38 HGG 0.809524 0.932584
39 CA8 0.809524 0.846939
40 BYC 0.809524 0.932584
41 COW 0.809524 0.922222
42 SO5 0.808 0.857143
43 MCA 0.808 0.94382
44 YE1 0.808 0.943182
45 LCV 0.808 0.857143
46 CAA 0.808 0.943182
47 COO 0.808 0.932584
48 FAQ 0.80315 0.932584
49 YXS 0.801587 0.865979
50 2CP 0.801587 0.94382
51 MC4 0.801587 0.903226
52 SCA 0.801587 0.932584
53 YXR 0.801587 0.865979
54 HXC 0.796875 0.955056
55 3CP 0.795276 0.932584
56 1GZ 0.795276 0.922222
57 KGA 0.795276 0.884211
58 2KQ 0.795276 0.933333
59 IRC 0.795276 0.943182
60 KFV 0.795276 0.875
61 COF 0.795276 0.912088
62 BCA 0.789062 0.922222
63 4CA 0.789062 0.922222
64 S0N 0.784615 0.932584
65 CO8 0.784615 0.955056
66 2NE 0.784615 0.912088
67 GRA 0.782946 0.932584
68 ST9 0.778626 0.955056
69 MYA 0.778626 0.955056
70 DCC 0.778626 0.955056
71 MFK 0.778626 0.955056
72 0FQ 0.778626 0.932584
73 UCC 0.778626 0.955056
74 5F9 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 MRS 0.755556 0.955056
87 MRR 0.755556 0.955056
88 1CV 0.753731 0.932584
89 WCA 0.753731 0.912088
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 RMW 0.68 0.912088
106 93P 0.675497 0.922222
107 N9V 0.669065 0.922222
108 CA5 0.668874 0.892473
109 UCA 0.664474 0.933333
110 CO7 0.661765 0.932584
111 COA FLC 0.653846 0.920455
112 93M 0.653846 0.922222
113 PAP 0.614679 0.811765
114 BUA COA 0.614286 0.921348
115 OXT 0.612121 0.893617
116 5TW 0.60479 0.893617
117 4BN 0.60479 0.893617
118 BSJ 0.6 0.902174
119 6NA COA 0.593103 0.922222
120 JBT 0.587209 0.875
121 EO3 COA 0.581081 0.922222
122 X90 COA 0.581081 0.922222
123 DKA COA 0.581081 0.922222
124 MYR COA 0.581081 0.922222
125 DAO COA 0.581081 0.922222
126 DCR COA 0.581081 0.922222
127 PLM COA 0.581081 0.922222
128 HMG 0.578231 0.9
129 A3P 0.559633 0.8
130 PPS 0.556522 0.734043
131 ASP ASP ASP ILE NH2 CMC 0.54321 0.911111
132 0WD 0.540741 0.788889
133 SFC 0.496855 0.933333
134 RFC 0.496855 0.933333
135 3AM 0.490909 0.788235
136 PTJ 0.488189 0.872093
137 5AD NJS 0.481928 0.87234
138 ACE SER ASP ALY THR NH2 COA 0.480447 0.911111
139 PUA 0.479167 0.820225
140 MET VAL ASN ALA CMC 0.477528 0.89011
141 A22 0.475806 0.813953
142 A2D 0.473684 0.802326
143 PAJ 0.468254 0.883721
144 HQG 0.467742 0.813953
145 8LE 0.467213 0.848837
146 AGS 0.466667 0.786517
147 ATR 0.466667 0.8
148 3OD 0.465116 0.825581
149 UBG 0.4625 0.844444
150 ADP 0.461538 0.823529
151 9BG 0.457746 0.788889
152 A2R 0.456 0.813953
153 BA3 0.452991 0.802326
154 HEJ 0.45 0.823529
155 ATP 0.45 0.823529
156 NA7 0.449612 0.858824
157 OAD 0.449612 0.825581
158 AP5 0.449153 0.802326
159 B4P 0.449153 0.802326
160 AQP 0.446281 0.823529
161 APR 0.446281 0.802326
162 2A5 0.446281 0.847059
163 5FA 0.446281 0.823529
164 AR6 0.446281 0.802326
165 AN2 0.445378 0.813953
166 ACE MET LEU GLY PRO NH2 COA 0.445026 0.89011
167 YLB 0.442857 0.908046
168 48N 0.442029 0.829545
169 YLP 0.442029 0.908046
170 JNT 0.44186 0.847059
171 M33 0.441667 0.813953
172 QA7 0.440945 0.848837
173 8LQ 0.440945 0.837209
174 APU 0.439716 0.786517
175 9X8 0.438462 0.786517
176 OOB 0.4375 0.793103
177 SRP 0.436508 0.837209
178 ANP 0.435484 0.804598
179 ADQ 0.434109 0.804598
180 NDP 0.433566 0.788889
181 AT4 0.433333 0.795455
182 7D3 0.432203 0.793103
183 5AL 0.432 0.813953
184 FYA 0.431818 0.813953
185 AD9 0.430894 0.804598
186 DLL 0.430769 0.793103
187 00A 0.430769 0.758242
188 CA0 0.429752 0.804598
189 7D4 0.429752 0.793103
190 25L 0.428571 0.813953
191 A2P 0.428571 0.788235
192 ATF 0.428571 0.795455
193 F2R 0.427586 0.844444
194 NJP 0.427586 0.806818
195 8QN 0.426357 0.813953
196 KG4 0.42623 0.804598
197 ACP 0.42623 0.825581
198 OMR 0.425532 0.875
199 8LH 0.425197 0.837209
200 ACQ 0.424 0.825581
201 4AD 0.423077 0.827586
202 PRX 0.422764 0.847059
203 AMP 0.422414 0.8
204 A 0.422414 0.8
205 ATP A 0.422222 0.770115
206 FA5 0.422222 0.816092
207 B5Y 0.422222 0.786517
208 ATP A A A 0.422222 0.770115
209 NB8 0.421053 0.808989
210 TXA 0.421053 0.816092
211 1ZZ 0.421053 0.863636
212 AHX 0.419847 0.829545
213 LQJ 0.419118 0.781609
214 NAI 0.41844 0.777778
215 PAX 0.418301 0.793478
216 DQV 0.417266 0.813953
217 3UK 0.416667 0.784091
218 9ZD 0.415385 0.818182
219 25A 0.415385 0.802326
220 9ZA 0.415385 0.818182
221 6YZ 0.414062 0.825581
222 NPW 0.413793 0.822222
223 WAQ 0.413534 0.83908
224 J4G 0.413534 0.848837
225 B5V 0.413534 0.775281
226 AP0 0.412587 0.769231
227 A3R 0.412214 0.882353
228 A1R 0.412214 0.882353
229 AMO 0.412214 0.837209
230 KMQ 0.411765 0.795455
231 ABM 0.411765 0.781609
232 45A 0.411765 0.781609
233 TXP 0.410959 0.829545
234 ME8 0.410448 0.822222
235 BIS 0.410448 0.797753
236 AFH 0.410072 0.78022
237 DG1 0.409091 0.788889
238 1DG 0.409091 0.788889
239 ODP 0.408163 0.78022
240 DAL AMP 0.407692 0.793103
241 SRA 0.40678 0.764045
242 ADX 0.406504 0.734043
243 AU1 0.406504 0.804598
244 TXE 0.405594 0.818182
245 TYM 0.405594 0.816092
246 XNP 0.405405 0.791209
247 2AM 0.405172 0.8
248 A3G 0.403361 0.764706
249 50T 0.403226 0.793103
250 A3T 0.403226 0.741176
251 LAD 0.402985 0.862069
252 YLC 0.402778 0.863636
253 L3W 0.402778 0.795455
254 TAT 0.401575 0.795455
255 T99 0.401575 0.795455
256 GAP 0.401575 0.804598
257 B5M 0.40146 0.786517
258 CNA 0.401361 0.816092
259 NZQ 0.401361 0.8
260 AYB 0.401361 0.897727
261 ARG AMP 0.4 0.813187
262 APC 0.4 0.837209
263 52H 0.4 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: DCA; 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 : 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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