Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2A3 A:602;
C:602;
 Valid;
Valid;
 none;
none;
 submit data
75.11 C3 H9 N O C[C@H...
B12 B:601;
D:601;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
1330.36 C62 H89 Co N13 O14 P Cc1cc...
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: 2A3; 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: 2A3; Similar ligands found: 181
No: Ligand Similarity coefficient
1 61G 1.0000
2 GLV 1.0000
3 AKR 1.0000
4 F50 1.0000
5 F3V 1.0000
6 PPI 1.0000
7 FAH 1.0000
8 GLY 1.0000
9 GOA 1.0000
10 J3K 1.0000
11 HAE 1.0000
12 NIE 0.9942
13 R3W 0.9933
14 HVB 0.9903
15 1BP 0.9866
16 ALA 0.9849
17 CP2 0.9797
18 TSZ 0.9778
19 ATO 0.9689
20 BXA 0.9688
21 PYR 0.9652
22 AF3 0.9619
23 PXO 0.9615
24 OXM 0.9594
25 OXL 0.9594
26 3GR 0.9591
27 NMU 0.9577
28 NHY 0.9568
29 MGX 0.9545
30 BEF 0.9545
31 78T 0.9541
32 2PO 0.9541
33 OXD 0.9540
34 9A4 0.9533
35 IPA 0.9532
36 LAC 0.9530
37 BU4 0.9529
38 AGU 0.9525
39 BRP 0.9511
40 BAQ 0.9494
41 2OP 0.9494
42 GOL 0.9484
43 GXV 0.9469
44 NIS 0.9464
45 TCV 0.9460
46 ALQ 0.9453
47 DAL 0.9442
48 HGY 0.9438
49 HBR 0.9434
50 BUA 0.9429
51 GBL 0.9416
52 NAK 0.9400
53 PYM 0.9395
54 HBS 0.9378
55 2HP 0.9376
56 AOA 0.9371
57 BAL 0.9366
58 2PA 0.9366
59 EDO 0.9361
60 03S 0.9360
61 ALF 0.9360
62 2HA 0.9359
63 D2P 0.9350
64 BUQ 0.9337
65 TBU 0.9324
66 TMO 0.9321
67 ATQ 0.9317
68 ETF 0.9311
69 TAN 0.9308
70 BUO 0.9306
71 BMD 0.9301
72 NOE 0.9295
73 OSM 0.9293
74 3OH 0.9292
75 MEU 0.9291
76 FPO 0.9277
77 6SP 0.9275
78 CYS 0.9264
79 TF4 0.9263
80 HSW 0.9260
81 3CL 0.9254
82 SEY 0.9250
83 MCH 0.9247
84 GB 0.9243
85 TB0 0.9243
86 ACM 0.9240
87 1CB 0.9240
88 SAR 0.9228
89 CNH 0.9224
90 ACT 0.9210
91 BF4 0.9210
92 VSO 0.9208
93 PO4 0.9193
94 ABA 0.9173
95 FUS 0.9171
96 9XN 0.9162
97 BUB 0.9160
98 WO6 0.9153
99 SER 0.9152
100 KCS 0.9150
101 3ZS 0.9147
102 MTG 0.9143
103 VN4 0.9141
104 3BB 0.9138
105 XAP 0.9134
106 BRJ 0.9130
107 ART 0.9126
108 8FH 0.9110
109 1AC 0.9086
110 PEJ 0.9082
111 13D 0.9075
112 2KT 0.9069
113 ITU 0.9058
114 EGD 0.9044
115 MZY 0.9042
116 KG7 0.9042
117 BXO 0.9024
118 3MT 0.9003
119 2RA 0.9002
120 DSN 0.8994
121 THR 0.8991
122 DXX 0.8985
123 FW5 0.8985
124 MMQ 0.8976
125 5Y9 0.8969
126 HIU 0.8950
127 A3B 0.8944
128 DBB 0.8944
129 C2N 0.8935
130 HUI 0.8927
131 CRD 0.8917
132 AMT 0.8915
133 DCE 0.8914
134 SMB 0.8894
135 5MP 0.8890
136 DE2 0.8888
137 4MZ 0.8885
138 DGY 0.8879
139 03W 0.8879
140 DCY 0.8876
141 2MZ 0.8874
142 AXO 0.8873
143 2AI 0.8860
144 1SP 0.8858
145 39J 0.8851
146 CHT 0.8848
147 3TR 0.8843
148 HOW 0.8841
149 HV2 0.8835
150 MR3 0.8828
151 1MZ 0.8825
152 TRI 0.8823
153 PZO 0.8821
154 4AX 0.8812
155 ETM 0.8812
156 IMD 0.8810
157 TAY 0.8799
158 BYZ 0.8799
159 5KX 0.8798
160 HUH 0.8797
161 3PY 0.8792
162 MLI 0.8774
163 JZ6 0.8772
164 8X3 0.8767
165 7EX 0.8760
166 ES3 0.8757
167 PYZ 0.8744
168 PRI 0.8738
169 PUT 0.8708
170 DMG 0.8707
171 TAU 0.8700
172 CXL 0.8693
173 PPF 0.8682
174 2HE 0.8661
175 CYH 0.8659
176 HSL 0.8644
177 HAI 0.8606
178 HLT 0.8596
179 ETX 0.8589
180 P7I 0.8589
181 IVA 0.8558
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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