-->
Receptor
PDB id Resolution Class Description Source Keywords
4BWL 2 Å EC: 4.1.3.3 STRUCTURE OF THE Y137A MUTANT OF E. COLI N-ACETYLNEURAMINIC LYASE IN COMPLEX WITH PYRUVATE, N-ACETYL-D-MANNOSAMINE AND N -ACETYLNEURAMINIC ACID ESCHERICHIA COLI LYASE DIRECTED EVOLUTION SUBSTRATE SPECIFICITY PROTEIN EN
Ref.: THE REACTION MECHANISM OF N-ACETYLNEURAMINIC ACID L REVEALED BY A COMBINATION OF CRYSTALLOGRAPHY, QM/MM SIMULATION AND MUTAGENESIS. ACS CHEM.BIOL. V. 9 1025 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SI3 A:1165;
B:1165;
D:1165;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
309.27 C11 H19 N O9 CC(=O...
MN9 C:1297;
Valid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
1PE C:1298;
B:1297;
Invalid;
Invalid;
none;
none;
submit data
238.278 C10 H22 O6 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BWL 2 Å EC: 4.1.3.3 STRUCTURE OF THE Y137A MUTANT OF E. COLI N-ACETYLNEURAMINIC LYASE IN COMPLEX WITH PYRUVATE, N-ACETYL-D-MANNOSAMINE AND N -ACETYLNEURAMINIC ACID ESCHERICHIA COLI LYASE DIRECTED EVOLUTION SUBSTRATE SPECIFICITY PROTEIN EN
Ref.: THE REACTION MECHANISM OF N-ACETYLNEURAMINIC ACID L REVEALED BY A COMBINATION OF CRYSTALLOGRAPHY, QM/MM SIMULATION AND MUTAGENESIS. ACS CHEM.BIOL. V. 9 1025 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4BWL - MN9 C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4BWL - MN9 C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4BWL - MN9 C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MN9; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 MN9 1 1
2 LRY 0.608696 0.727273
3 RFW 0.5625 0.744186
4 SI3 0.431373 0.970588
5 RCJ 0.403846 0.941176
6 HMN 0.403846 0.941176
7 DNO 0.4 0.636364
8 3BU 0.4 0.636364
9 GLO 0.4 0.636364
10 AOS 0.4 0.636364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BWL; Ligand: MN9; Similar sites found with APoc: 243
This union binding pocket(no: 1) in the query (biounit: 4bwl.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4M8X KGQ None
2 5H5O PCG None
3 3U7S 017 None
4 5K6A NAP 1.04167
5 4CMI NAP 1.04167
6 4CLR NAP 1.04167
7 3BMQ NAP 1.04167
8 5JDI NAP 1.04167
9 4CM8 NAP 1.04167
10 3JQ7 NAP 1.04167
11 4CM4 NAP 1.04167
12 3BMO NAP 1.04167
13 3JQF NAP 1.04167
14 5JCJ NAP 1.04167
15 3JQG NAP 1.04167
16 3BMN NAP 1.04167
17 5JDC NAP 1.04167
18 3JQA NAP 1.04167
19 3JQ8 NAP 1.04167
20 3JQB NAP 1.04167
21 4CM9 NAP 1.04167
22 3JQ9 NAP 1.04167
23 4CME NAP 1.04167
24 4CLO NAP 1.04167
25 2VZ0 D64 1.1194
26 2VZ0 NAP 1.1194
27 2WD7 NAP 1.1194
28 5WP4 PC 1.31579
29 1N2X SAM 1.3289
30 2BD0 NAP 1.63934
31 1F20 NAP 1.64474
32 4KP7 NAP 1.64474
33 4DQL NAP 1.64474
34 4KP7 1UQ 1.64474
35 2Q3O FMN 1.64474
36 5THZ SAH 1.64474
37 5VW2 NAP 1.97368
38 5VW2 FDA 1.97368
39 1TLL NAP 1.97368
40 3NJ4 NAD 1.97368
41 3QPB R1P 2.12766
42 1Q3Q ANP 2.30263
43 3RUV ANP 2.30263
44 2Z48 NGA 2.30263
45 3V1U NAD 2.30263
46 3UBM COA 2.30263
47 2Q1W NAD 2.30263
48 6EKZ SNP 2.30263
49 2Z48 A2G 2.30263
50 3DJF BC3 2.43902
51 2I7C AAT 2.4735
52 3TLJ SAH 2.63158
53 4LY9 S6P 2.63158
54 4JBI NDP 2.63158
55 6DNT NAD 2.63158
56 2QA1 FAD 2.63158
57 1NFQ NAI 2.69231
58 3A28 NAD 2.71318
59 1S7G NAD 2.7668
60 1WP4 NDP 2.76817
61 2CVZ NDP 2.76817
62 2VDV SAM 2.84553
63 1MQ0 BRD 2.85714
64 4M52 M52 2.96053
65 3IWJ NAD 2.96053
66 1UWK URO 2.96053
67 1UWK NAD 2.96053
68 6FOG OXL 2.96053
69 3GWZ SAH 2.96053
70 4I8P NAD 2.96053
71 1G2O IMH 2.98507
72 3SM2 478 3.0303
73 4N49 SAM 3.03738
74 4YCA NDP 3.06122
75 4Q0P 0MK 3.07692
76 6DUB SAH 3.15315
77 1XG5 NAP 3.22581
78 2PXX SAH 3.25581
79 3Q9T FAY 3.28947
80 5UAV TFB 3.28947
81 5UAV NDP 3.28947
82 6HQD SRT 3.33333
83 5ZZ6 NAD 3.36538
84 5U5G NAP 3.38983
85 2FCR FMN 3.46821
86 1TE2 PGA 3.53982
87 3G89 SAM 3.61446
88 4PXL NAD 3.61842
89 4H4D 10E 3.61842
90 4IXH IMP 3.61842
91 1OFD FMN 3.61842
92 1OFD AKG 3.61842
93 5UIU 8CG 3.61842
94 1O9J NAD 3.61842
95 4ZAC 4LU 3.61842
96 5F7R GLC GLC 3.61842
97 2BSA NAP 3.63036
98 2FLI DX5 3.63636
99 5HV0 AKG 3.68664
100 1I36 NAP 3.78788
101 1QFY NAP 3.94737
102 1QFY FAD 3.94737
103 5ZCE MTT 3.94737
104 2BLE 5GP 3.94737
105 3QFS FAD 3.94737
106 3QFS NAP 3.94737
107 4V3C C 3.94737
108 1YJQ NAP 3.9604
109 4X9X OLA 4.01338
110 5Z2L NDP 4.08163
111 4H2D FMN 4.24242
112 4YWV SSN 4.27632
113 1PVN MZP 4.27632
114 1J3I WRA 4.27632
115 4DP3 NDP 4.27632
116 4I3V NAD 4.27632
117 4O67 1SY 4.27632
118 1MXH DHF 4.34783
119 1MXH NAP 4.34783
120 5K9B FMN 4.44444
121 2BS5 BGC GAL FUC 4.44444
122 1Q7B NAP 4.5082
123 4NBT NAD 4.58333
124 4JP3 CIT 4.60251
125 4XB2 HSE 4.60526
126 3KFL ME8 4.60526
127 4R5M NAP 4.60526
128 4TMC HBA 4.60526
129 4IF4 BEF 4.80769
130 4DM8 REA 4.86891
131 2GDZ NAD 4.86891
132 4KNL MUB ALA ZGL ALY DAL NH2 4.88889
133 3QVP FAD 4.93421
134 4RJK TPP 4.93421
135 1YKF NAP 4.93421
136 4A59 AMP 4.93421
137 3DRW AMP 4.93421
138 5XNC MTA 4.93421
139 3WQV GCS GCS GCS GCS GCS 4.93421
140 2VJM COA 4.93421
141 1I9G SAM 5
142 4NBW NAD 5.05837
143 4TXJ THM 5.06757
144 1D8C GLV 5.11757
145 5OCM NAP 5.15464
146 5F33 PGH 5.26316
147 4QNW FMN 5.26316
148 3ATY FMN 5.26316
149 1QX4 FAD 5.26316
150 4TX6 38B 5.26316
151 3L9R L9Q 5.30035
152 2Y88 2ER 5.32787
153 5FEU NAP 5.49828
154 3FRH SAH 5.5336
155 3B9A NAG NAG NAG NAG NAG NAG 5.59211
156 1SQF SAM 5.59211
157 4E70 N7I 5.59211
158 2C6Q NDP 5.69801
159 2C6Q IMP 5.69801
160 1U1F 183 5.85938
161 1FND FAD 5.92105
162 1FND A2P 5.92105
163 5EJ2 NAD 5.92105
164 4PU5 ANP 5.92105
165 2ZID GLC GLC GLC 5.92105
166 2BP1 NDP 5.92105
167 1KYZ SAH 5.92105
168 2A8Y MTA 5.92593
169 4CQM NAP 6.13027
170 1EDO NAP 6.14754
171 5FFF NAP 6.22568
172 4YNU FAD 6.25
173 4RI1 ACO 6.25
174 3V4S ADP 6.25
175 3TKY SAH 6.25
176 4PZ2 NAD 6.25
177 3EVG SAH 6.54545
178 1Q7E MET 6.57895
179 5THY SAH 6.57895
180 3OVR 5SP 6.57895
181 1H5Q NAP 6.79245
182 2Z81 PCJ 6.90789
183 3GDH SAH 7.05394
184 2CFC NAD 7.2
185 2EWM NAD 7.22892
186 3FD5 AP2 7.23684
187 3H4V NAP 7.29167
188 3H4V DVP 7.29167
189 5THQ NDP 7.35294
190 5CUQ NSC 7.49064
191 4I9B NAD 7.56579
192 5AHM IMP 7.56579
193 3QOX SAH 7.56579
194 1FQ5 0GM 7.89474
195 1DL5 SAH 7.89474
196 3GGU 017 8.08081
197 3NWQ 2NC 8.08081
198 4RF2 NAP 8.08823
199 1NYW DAU 8.12183
200 4URF NAD 8.46774
201 2PWY SAH 8.52713
202 1GEE NAD 8.81226
203 2QTZ NAP 8.88158
204 2IMP NAI 8.88158
205 5HJM MTA 9.21053
206 4FN4 NAD 9.44882
207 1DCP HBI 9.61539
208 2WZG UPG 10.1974
209 1H74 ADP 10.473
210 3RFV 15L 10.4869
211 5LXT ACP 10.4895
212 5K7U SAM 10.6667
213 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 10.8553
214 2FR6 URI 10.9589
215 2FR6 CTN 10.9589
216 1BVY FMN 10.9948
217 5IL1 SAM 11.3208
218 3OA2 NAD 11.3208
219 5ETJ IM5 11.8421
220 2A0W DIH 12.4567
221 1ZBQ NAD 12.5
222 1EJ0 SAM 12.7778
223 5WKC AUJ 12.8289
224 6FV4 16G 12.8289
225 1T9D P22 12.8289
226 5WKC TP9 12.8289
227 3QFU ADP 12.8289
228 5L95 AMP 13.75
229 4I42 1HA 14.0351
230 4NJS G08 14.1414
231 1W62 PYC 14.1447
232 2GMH UQ5 14.4737
233 4Z0G 5GP 15.1316
234 5Z84 CHD 15.2542
235 5ZCO CHD 15.2542
236 1GEG NAD 16.0156
237 3IWD M2T 16.129
238 3T3C 017 20.202
239 4Z87 5GP 23.6842
240 4Z87 GDP 23.6842
241 5T2Z 017 25.2525
242 4PTN GXV 38.1924
243 1W3T 3GR 42.1769
APoc FAQ
Feedback