Receptor
PDB id Resolution Class Description Source Keywords
3AO0 2.25 Å EC: 4.3.1.7 CRYSTAL STRUCTURE OF ETHANOLAMINE AMMONIA-LYASE FROM ESCHERI COMPLEXED WITH CN-CBL AND (S)-2-AMINO-1-PROPANOL ESCHERICHIA COLI (BETA/ALPHA)8 FOLD COBALT LYASE COBALAMIN TIM BARREL
Ref.: HOW COENZYME B12-DEPENDENT ETHANOLAMINE AMMONIA-LYA WITH BOTH ENANTIOMERS OF 2-AMINO-1-PROPANOL AS SUBS STRUCTURE-BASED RATIONALIZATION. BIOCHEMISTRY V. 50 591 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2A1 A:602;
C:602;
 Valid;
Valid;
 none;
none;
 submit data
75.11 C3 H9 N O C[C@@...
B12 B:601;
D:601;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
1330.36 C62 H89 Co N13 O14 P Cc1cc...
NA C:454;
 Invalid;
 none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ANY 2.1 Å EC: 4.3.1.7 CRYSTAL STRUCTURE OF ETHANOLAMINE AMMONIA-LYASE FROM ESCHERI COMPLEXED WITH CN-CBL AND (R)-2-AMINO-1-PROPANOL ESCHERICHIA COLI (BETA/ALPHA)8 FOLD COBALT LYASE COBALAMIN TIM BARREL
Ref.: HOW COENZYME B12-DEPENDENT ETHANOLAMINE AMMONIA-LYA WITH BOTH ENANTIOMERS OF 2-AMINO-1-PROPANOL AS SUBS STRUCTURE-BASED RATIONALIZATION. BIOCHEMISTRY V. 50 591 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3AO0 - 2A1 C3 H9 N O C[C@@H](CO....
2 3ANY - 2A3 C3 H9 N O C[C@H](CO)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AO0 - 2A1 C3 H9 N O C[C@@H](CO....
2 3ANY - 2A3 C3 H9 N O C[C@H](CO)....
3 5YSN - 5AD C10 H13 N5 O3 C[C@@H]1[C....
4 5YSR - 5AD C10 H13 N5 O3 C[C@@H]1[C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AO0 - 2A1 C3 H9 N O C[C@@H](CO....
2 3ANY - 2A3 C3 H9 N O C[C@H](CO)....
3 5YSN - 5AD C10 H13 N5 O3 C[C@@H]1[C....
4 5YSR - 5AD C10 H13 N5 O3 C[C@@H]1[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2A1; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 2A3 1 1
2 2A1 1 1
3 SEL 0.5 0.708333
4 DCL 0.473684 0.826087
Similar Ligands (3D)
Ligand no: 1; Ligand: 2A1; Similar ligands found: 229
No: Ligand Similarity coefficient
1 GOA 1.0000
2 R3W 1.0000
3 F3V 1.0000
4 F50 1.0000
5 FAH 1.0000
6 NHY 1.0000
7 HVB 1.0000
8 HAE 1.0000
9 NMU 1.0000
10 GLV 1.0000
11 AKR 1.0000
12 GLY 1.0000
13 PPI 1.0000
14 TSZ 1.0000
15 AGU 1.0000
16 NIE 0.9992
17 BRP 0.9983
18 61G 0.9961
19 ALA 0.9902
20 ATO 0.9871
21 TCV 0.9854
22 MGX 0.9840
23 CP2 0.9812
24 1BP 0.9811
25 BXA 0.9779
26 J3K 0.9705
27 PXO 0.9643
28 AF3 0.9622
29 PYR 0.9611
30 OXM 0.9582
31 OXL 0.9575
32 OXD 0.9557
33 GOL 0.9535
34 GXV 0.9535
35 9A4 0.9535
36 ALQ 0.9533
37 LAC 0.9522
38 BU4 0.9515
39 BAQ 0.9507
40 3GR 0.9491
41 3MT 0.9481
42 2OP 0.9472
43 BMD 0.9458
44 GBL 0.9448
45 HBR 0.9447
46 MMU 0.9446
47 ABA 0.9441
48 3OH 0.9437
49 AOA 0.9435
50 KCS 0.9431
51 BUQ 0.9422
52 BAL 0.9419
53 AMT 0.9413
54 ACM 0.9409
55 2HA 0.9408
56 MEU 0.9405
57 AXO 0.9403
58 SAR 0.9403
59 MZY 0.9403
60 NOE 0.9393
61 HBS 0.9390
62 EDO 0.9389
63 ATQ 0.9387
64 BUA 0.9386
65 2MZ 0.9383
66 HOW 0.9382
67 MR3 0.9379
68 3TR 0.9379
69 HGY 0.9377
70 ALF 0.9367
71 NIS 0.9365
72 ETF 0.9357
73 1MZ 0.9345
74 BEF 0.9344
75 DAL 0.9342
76 CYS 0.9342
77 JZ6 0.9339
78 4MZ 0.9338
79 2AI 0.9337
80 NAK 0.9334
81 5KX 0.9332
82 PYM 0.9330
83 78T 0.9329
84 3CL 0.9311
85 BUO 0.9310
86 3BB 0.9294
87 2PO 0.9294
88 5Y9 0.9287
89 ACT 0.9283
90 TF4 0.9273
91 BUB 0.9273
92 1CB 0.9266
93 SEY 0.9259
94 CRD 0.9258
95 IPA 0.9258
96 BYZ 0.9250
97 EGD 0.9241
98 OSM 0.9234
99 6SP 0.9227
100 ES3 0.9225
101 5MP 0.9221
102 HSW 0.9209
103 D2P 0.9197
104 VN4 0.9184
105 SER 0.9181
106 DE2 0.9174
107 ITU 0.9164
108 MTG 0.9163
109 13D 0.9152
110 CNH 0.9151
111 1AC 0.9145
112 VSO 0.9135
113 PYZ 0.9122
114 XAP 0.9105
115 MCH 0.9086
116 8FH 0.9077
117 DCE 0.9073
118 03W 0.9066
119 HUI 0.9062
120 BXO 0.9057
121 2KT 0.9053
122 TAN 0.9049
123 3ZS 0.9047
124 BRJ 0.9041
125 24T 0.9029
126 HYN 0.9021
127 CHT 0.9020
128 KG7 0.9013
129 SMB 0.9003
130 PZO 0.9000
131 TRI 0.8991
132 TB0 0.8984
133 CEJ 0.8983
134 MB3 0.8983
135 HIU 0.8982
136 XIX 0.8975
137 HV2 0.8964
138 25T 0.8959
139 1SP 0.8951
140 DBB 0.8950
141 KSW 0.8939
142 HUH 0.8934
143 IMD 0.8933
144 DXX 0.8928
145 39J 0.8924
146 A3B 0.8924
147 BVC 0.8918
148 MZ0 0.8910
149 PUT 0.8906
150 FW5 0.8900
151 NVI 0.8898
152 DSN 0.8894
153 MMQ 0.8890
154 2RA 0.8883
155 QPT 0.8880
156 IPH 0.8879
157 ETM 0.8872
158 MMZ 0.8872
159 2AP 0.8871
160 3BR 0.8871
161 3AP 0.8870
162 DSS 0.8866
163 LGA 0.8865
164 4AP 0.8863
165 3PY 0.8861
166 MBN 0.8860
167 9A7 0.8860
168 THR 0.8859
169 9PO 0.8857
170 ETX 0.8856
171 L60 0.8855
172 DCY 0.8854
173 DGY 0.8846
174 HRZ 0.8844
175 4AX 0.8840
176 HVK 0.8833
177 0PY 0.8824
178 DTI 0.8819
179 B20 0.8814
180 HVQ 0.8813
181 8X3 0.8810
182 93B 0.8807
183 03S 0.8802
184 DMG 0.8797
185 2HE 0.8793
186 TAY 0.8789
187 2IM 0.8787
188 BTL 0.8786
189 GXE 0.8783
190 FPO 0.8781
191 7EX 0.8779
192 MLI 0.8778
193 TMO 0.8769
194 BNZ 0.8766
195 WO6 0.8765
196 PRI 0.8761
197 2EZ 0.8761
198 HSL 0.8759
199 MLA 0.8758
200 1DH 0.8754
201 PHZ 0.8754
202 BVG 0.8753
203 FJO 0.8750
204 V1L 0.8748
205 P1R 0.8747
206 A2Q 0.8745
207 DMI 0.8730
208 2HP 0.8727
209 C2N 0.8725
210 73M 0.8720
211 IVA 0.8720
212 0CL 0.8719
213 3HL 0.8687
214 TBU 0.8684
215 CXL 0.8684
216 C5J 0.8673
217 2PA 0.8662
218 POA 0.8645
219 PPF 0.8635
220 CYH 0.8620
221 AAE 0.8615
222 GB 0.8605
223 BF4 0.8593
224 HLT 0.8591
225 3HR 0.8587
226 PO4 0.8584
227 HAI 0.8568
228 9SB 0.8554
229 FUS 0.8529
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ANY; Ligand: 2A3; 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: 3any.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3ANY; Ligand: 2A3; 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: 3any.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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