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 HMN 0.403846 0.941176
6 RCJ 0.403846 0.941176
7 3BU 0.4 0.636364
8 AOS 0.4 0.636364
9 DNO 0.4 0.636364
10 GLO 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: 155
This union binding pocket(no: 1) in the query (biounit: 4bwl.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5H5O PCG 0.01786 0.40488 None
2 3U7S 017 0.03576 0.4017 None
3 5K6A NAP 0.004397 0.45889 1.04167
4 4CMI NAP 0.004605 0.4565 1.04167
5 4CLR NAP 0.004861 0.45521 1.04167
6 3BMQ NAP 0.005242 0.45476 1.04167
7 5JDI NAP 0.005282 0.45314 1.04167
8 3BMO NAP 0.005613 0.45163 1.04167
9 4CM8 NAP 0.005748 0.45102 1.04167
10 3JQG NAP 0.005648 0.4502 1.04167
11 3BMN NAP 0.00647 0.4495 1.04167
12 5JDC NAP 0.006316 0.4489 1.04167
13 3JQ8 NAP 0.006833 0.44828 1.04167
14 3JQA NAP 0.006318 0.44749 1.04167
15 3JQB NAP 0.006422 0.4471 1.04167
16 4CM9 NAP 0.007962 0.4446 1.04167
17 2VZ0 NAP 0.01889 0.45654 1.1194
18 2VZ0 D64 0.01889 0.45654 1.1194
19 2WD7 NAP 0.006086 0.44977 1.1194
20 1N2X SAM 0.03327 0.40322 1.3289
21 1F20 NAP 0.007026 0.42438 1.64474
22 4KP7 NAP 0.03849 0.42166 1.64474
23 4DQL NAP 0.03167 0.41996 1.64474
24 4KP7 1UQ 0.0424 0.41622 1.64474
25 2Q3O FMN 0.02286 0.40877 1.64474
26 5THZ SAH 0.03408 0.40167 1.64474
27 5VW2 NAP 0.02167 0.43117 1.97368
28 5VW2 FDA 0.02167 0.43117 1.97368
29 1TLL NAP 0.0383 0.40138 1.97368
30 3QPB R1P 0.0159 0.40298 2.12766
31 1Q3Q ANP 0.0206 0.41708 2.30263
32 3V1U NAD 0.02597 0.4114 2.30263
33 3UBM COA 0.02788 0.40662 2.30263
34 2Q1W NAD 0.04198 0.4057 2.30263
35 3DJF BC3 0.02441 0.40782 2.43902
36 1NFQ NAI 0.03702 0.41017 2.69231
37 1S7G NAD 0.04497 0.40212 2.7668
38 2CVZ NDP 0.01045 0.43129 2.76817
39 1WP4 NDP 0.01201 0.42929 2.76817
40 3IWJ NAD 0.008093 0.42603 2.96053
41 3GWZ SAH 0.01851 0.406 2.96053
42 3SM2 478 0.04073 0.41307 3.0303
43 4N49 SAM 0.008725 0.43101 3.03738
44 1XG5 NAP 0.03273 0.41143 3.22581
45 2PXX SAH 0.02721 0.40018 3.25581
46 3Q9T FAY 0.01069 0.4426 3.28947
47 5UAV NDP 0.01742 0.43102 3.28947
48 5UAV TFB 0.01742 0.43102 3.28947
49 5U5G NAP 0.007071 0.4441 3.38983
50 2FCR FMN 0.01981 0.40269 3.46821
51 3G89 SAM 0.01562 0.40603 3.61446
52 4H4D 10E 0.01052 0.41178 3.61842
53 1OFD FMN 0.03928 0.40911 3.61842
54 1OFD AKG 0.03612 0.40911 3.61842
55 5UIU 8CG 0.04049 0.4061 3.61842
56 5F7R GLC GLC 0.02719 0.40194 3.61842
57 2BSA NAP 0.008516 0.4612 3.63036
58 5HV0 AKG 0.01133 0.41343 3.68664
59 1I36 NAP 0.03222 0.40267 3.78788
60 1QFY FAD 0.0151 0.43558 3.94737
61 1QFY NAP 0.0151 0.43558 3.94737
62 2BLE 5GP 0.02679 0.41226 3.94737
63 3QFS FAD 0.04726 0.40965 3.94737
64 3QFS NAP 0.04726 0.40965 3.94737
65 4V3C C 0.01606 0.40741 3.94737
66 1YJQ NAP 0.02611 0.41863 3.9604
67 4X9X OLA 0.01688 0.42063 4.01338
68 4H2D FMN 0.01426 0.4114 4.24242
69 2V3A FAD 0.03658 0.41602 4.27632
70 2V3B FAD 0.04439 0.41009 4.27632
71 1JWY GDP 0.02092 0.40217 4.27632
72 4O67 1SY 0.03357 0.40124 4.27632
73 1MXH DHF 0.008662 0.45175 4.34783
74 1MXH NAP 0.01113 0.44562 4.34783
75 4N1T 2GD 0.03151 0.41267 4.40252
76 5K9B FMN 0.01262 0.41668 4.44444
77 1Q7B NAP 0.02559 0.41719 4.5082
78 4NBT NAD 0.04151 0.40384 4.58333
79 4JP3 CIT 0.006101 0.42586 4.60251
80 4XB2 HSE 0.02019 0.42351 4.60526
81 3KFL ME8 0.03049 0.40613 4.60526
82 4R5M NAP 0.04156 0.4023 4.60526
83 4DM8 REA 0.01565 0.41677 4.86891
84 2GDZ NAD 0.03495 0.40892 4.86891
85 4KNL MUB ALA ZGL ALY DAL NH2 0.0257 0.4008 4.88889
86 3QVP FAD 0.01947 0.43512 4.93421
87 1YKF NAP 0.02034 0.42187 4.93421
88 5IXJ THR 0.0224 0.41844 4.93421
89 3DRW AMP 0.01328 0.40563 4.93421
90 3WQV GCS GCS GCS GCS GCS 0.01627 0.40056 4.93421
91 1I9G SAM 0.02543 0.40527 5
92 4TXJ THM 0.04724 0.40098 5.06757
93 4QNW FMN 0.01887 0.41122 5.26316
94 5F33 PGH 0.01404 0.41094 5.26316
95 1QX4 FAD 0.0435 0.40763 5.26316
96 3ATY FMN 0.03125 0.40474 5.26316
97 3L9R L9Q 0.01595 0.42898 5.30035
98 2Y88 2ER 0.01957 0.42856 5.32787
99 3FRH SAH 0.02077 0.41328 5.5336
100 3B9A NAG NAG NAG NAG NAG NAG 0.02757 0.41535 5.59211
101 1SQF SAM 0.02024 0.40717 5.59211
102 2C6Q NDP 0.02004 0.43417 5.69801
103 2C6Q IMP 0.01357 0.4238 5.69801
104 1FND A2P 0.0144 0.43462 5.92105
105 1FND FAD 0.0144 0.43462 5.92105
106 4PU5 ANP 0.01837 0.41392 5.92105
107 2ZID GLC GLC GLC 0.01629 0.40777 5.92105
108 2BP1 NDP 0.04602 0.40418 5.92105
109 1KYZ SAH 0.02256 0.40381 5.92105
110 2A8Y MTA 0.02288 0.40525 5.92593
111 1EDO NAP 0.02981 0.41553 6.14754
112 4YNU FAD 0.03005 0.42561 6.25
113 4RI1 ACO 0.013 0.41895 6.25
114 3V4S ADP 0.04367 0.40881 6.25
115 3TKY SAH 0.02706 0.40197 6.25
116 3EVG SAH 0.02355 0.4041 6.54545
117 1Q7E MET 0.0369 0.40423 6.57895
118 5THY SAH 0.02722 0.40388 6.57895
119 1H5Q NAP 0.04744 0.40035 6.79245
120 2Z81 PCJ 0.0211 0.4198 6.90789
121 2CFC NAD 0.03949 0.40482 7.2
122 2EWM NAD 0.04602 0.40342 7.22892
123 3FD5 AP2 0.01703 0.41128 7.23684
124 3H4V NAP 0.04824 0.41266 7.29167
125 5CUQ NSC 0.03059 0.4122 7.49064
126 4I9B NAD 0.003409 0.4493 7.56579
127 3QOX SAH 0.0361 0.4011 7.56579
128 1FQ5 0GM 0.01902 0.41904 7.89474
129 1DL5 SAH 0.03687 0.40301 7.89474
130 3GGU 017 0.0366 0.40515 8.08081
131 3NWQ 2NC 0.03939 0.40431 8.08081
132 2PWY SAH 0.01878 0.41602 8.52713
133 2QTZ NAP 0.01315 0.4364 8.88158
134 2IMP NAI 0.02879 0.41858 8.88158
135 4FN4 NAD 0.03737 0.40749 9.44882
136 1H74 ADP 0.04176 0.40704 10.473
137 5LXT ACP 0.02166 0.41072 10.4895
138 5K7U SAM 0.01212 0.42019 10.6667
139 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.009452 0.44455 10.8553
140 2FR6 URI 0.01559 0.41313 10.9589
141 2FR6 CTN 0.0174 0.41062 10.9589
142 1BVY FMN 0.01938 0.41106 10.9948
143 5IL1 SAM 0.009206 0.42638 11.3208
144 5ETJ IM5 0.04794 0.40872 11.8421
145 1EJ0 SAM 0.009804 0.4232 12.7778
146 1YBH P22 0.02534 0.4179 12.8289
147 1T9D P22 0.006951 0.41607 12.8289
148 3QFU ADP 0.02493 0.40089 12.8289
149 5L95 AMP 0.02796 0.40218 13.75
150 4NJS G08 0.04879 0.40032 14.1414
151 1W62 PYC 0.01175 0.40345 14.1447
152 1GEG NAD 0.03868 0.40669 16.0156
153 3T3C 017 0.02166 0.41868 20.202
154 5T2Z 017 0.02541 0.41548 25.2525
155 4PTN GXV 0.0002122 0.48583 38.1924
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