Receptor
PDB id Resolution Class Description Source Keywords
4UTU 1.45 Å EC: 5.1.3.9 STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF THE N- ACETYLMANNOSAMINE-6-PHOSPHATE 2-EPIMERASE FROM CLOSTRIDIUM P ERFRINGENS CLOSTRIDIUM PERFRINGENS STR. 13 ISOMERASE SUGAR 2-EPIMERASE SIALIC ACID SUGAR PHOSPHATE MECHANISM CARBOHYDRATE MUTAGENESIS 1H NMR SPECTROSCOPY
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF THE CLOSTRIDIUM PERFRINGENS N-ACETYLMANNOSAMINE-6-PHOSP 2-EPIMERASE ESSENTIAL FOR THE SIALIC ACID SALVAGE P J.BIOL.CHEM. V. 289 35215 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LRY B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
301.188 C8 H16 N O9 P CC(=O...
CL B:1221;
A:1221;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UTU 1.45 Å EC: 5.1.3.9 STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF THE N- ACETYLMANNOSAMINE-6-PHOSPHATE 2-EPIMERASE FROM CLOSTRIDIUM P ERFRINGENS CLOSTRIDIUM PERFRINGENS STR. 13 ISOMERASE SUGAR 2-EPIMERASE SIALIC ACID SUGAR PHOSPHATE MECHANISM CARBOHYDRATE MUTAGENESIS 1H NMR SPECTROSCOPY
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF THE CLOSTRIDIUM PERFRINGENS N-ACETYLMANNOSAMINE-6-PHOSP 2-EPIMERASE ESSENTIAL FOR THE SIALIC ACID SALVAGE P J.BIOL.CHEM. V. 289 35215 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4UTU - LRY C8 H16 N O9 P 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 2 families.
1 4UTU - LRY C8 H16 N O9 P 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 4UTU - LRY C8 H16 N O9 P CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LRY; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 LRY 1 1
2 RFW 0.729167 0.931818
3 MN9 0.608696 0.727273
4 M2P 0.52381 0.727273
5 G6Q 0.520833 0.767442
6 LG6 0.48 0.75
7 6PG 0.48 0.75
8 R5P 0.479167 0.767442
9 R52 0.479167 0.767442
10 S6P 0.468085 0.688889
11 I22 0.461538 0.733333
12 22H 0.460317 0.877551
13 KD0 0.45283 0.75
14 LX1 0.446809 0.727273
15 R10 0.44 0.75
16 PA5 0.44 0.75
17 H4P 0.436364 0.770833
18 PAN 0.433962 0.893617
19 M6R 0.431373 0.787234
20 AGP 0.431373 0.787234
21 DXP 0.428571 0.727273
22 E4P 0.425532 0.72093
23 F6R 0.423077 0.733333
24 TG6 0.423077 0.733333
25 DG6 0.42 0.659574
26 TX4 0.42 0.851064
27 DX5 0.416667 0.673913
28 LXP 0.416667 0.673913
29 A5P 0.416667 0.673913
30 2FP 0.407407 0.75
31 P6F 0.407407 0.75
32 P6T 0.407407 0.75
33 1NT 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UTU; Ligand: LRY; Similar sites found: 161
This union binding pocket(no: 1) in the query (biounit: 4utu.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BX7 B4F 0.008212 0.41927 None
2 3C8F MT2 0.009097 0.4064 1.31004
3 3OIX FMN 0.001969 0.44392 1.73913
4 2QCD U5P 0.0001191 0.49464 2.18341
5 4HKP TKW 0.0002087 0.48766 2.18341
6 4HKP 16B 0.0002708 0.47593 2.18341
7 3CTL S6P 0.0006302 0.46124 2.18341
8 3HF3 FMN 0.0007461 0.46183 2.62009
9 2VDF OCT 0.004382 0.41174 2.62009
10 3EAU PDN 0.02887 0.40327 2.62009
11 4CDN FAD 0.02176 0.40031 2.62009
12 3TAO PGH 0.000004009 0.53096 3.05677
13 3MI2 PFU 0.001113 0.4847 3.05677
14 2OEM 1AE 0.0005146 0.44859 3.05677
15 3VKC FPQ 0.0001486 0.43646 3.05677
16 1F76 FMN 0.004747 0.42913 3.05677
17 5VSM MET 0.003686 0.4258 3.05677
18 5VSM 5AD 0.004185 0.42325 3.05677
19 4YNU FAD 0.02234 0.41609 3.05677
20 1ZQ5 NAP 0.03358 0.41365 3.05677
21 1ZQ5 E04 0.03358 0.41365 3.05677
22 3G6K FAD 0.01677 0.41066 3.05677
23 3G6K POP 0.01499 0.41066 3.05677
24 1GVE NAP 0.0201 0.40792 3.05677
25 4K38 SAM 0.01168 0.4008 3.05677
26 3OVR 5SP 0.0000687 0.51017 3.07018
27 3KRU FMN 0.0003162 0.49447 3.49345
28 1VYP FMN 0.001365 0.4548 3.49345
29 1VYP TNF 0.001286 0.45435 3.49345
30 3Q9T FAY 0.02655 0.43248 3.49345
31 2GOU FMN 0.006784 0.43103 3.49345
32 2NVK FAD 0.01856 0.41758 3.49345
33 4J56 FAD 0.02302 0.41542 3.50877
34 1VKF CIT 0.0002499 0.40339 3.7234
35 4EWN 0VR 0.0001056 0.47703 3.93013
36 4WZH FMN 0.0006737 0.46931 3.93013
37 2HSA FMN 0.0009354 0.46732 3.93013
38 3C3N FMN 0.002429 0.45522 3.93013
39 1OYB HBA 0.003509 0.43688 3.93013
40 1OYB FMN 0.003149 0.43434 3.93013
41 1M5W DXP 0.0007063 0.42109 3.93013
42 4N02 FNR 0.008767 0.41498 3.93013
43 5EB4 FAD 0.0217 0.41327 3.93013
44 1QPR PPC 0.008404 0.41099 3.93013
45 1UJP CIT 0.0007973 0.43247 4.36681
46 2B4G FMN 0.007838 0.42023 4.36681
47 4MIB 28M 0.04708 0.41251 4.36681
48 2NVA PL2 0.01298 0.40837 4.36681
49 4I9A NCN 0.004629 0.40149 4.51389
50 3UWV 2PG 0.000484 0.46861 4.80349
51 3ATY FMN 0.001048 0.45853 4.80349
52 2OO0 PLP 0.007539 0.40557 4.80349
53 3MJY IJZ 0.0007795 0.47546 4.91329
54 3MJY FMN 0.0007795 0.47546 4.91329
55 1PS9 FMN 0.001028 0.45534 5.2161
56 2YPI PGA 0.000007215 0.55449 5.24017
57 1QDS PGA 0.000007577 0.52 5.24017
58 4CW5 FMN 0.0005737 0.46097 5.24017
59 4D7E FAD 0.0137 0.41935 5.24017
60 4CNK FAD 0.02065 0.41248 5.24017
61 2C91 NAP 0.02269 0.40642 5.32544
62 2Z6I FMN 0.000121 0.42979 5.42169
63 3AXK NDP 0.003257 0.42212 5.42636
64 3EXS 5RP 0.000007437 0.55387 5.42986
65 1WDD CAP 0.002184 0.43631 5.46875
66 1OVD FMN 0.0002094 0.50875 5.67686
67 4XP7 FNR 0.0006544 0.45834 5.67686
68 2Q3R FMN 0.0023 0.43527 5.67686
69 4JGT PYR 0.01511 0.41068 5.68562
70 1RBO CAP 0.01999 0.45169 5.69106
71 1IR1 CAP 0.002052 0.43756 5.69106
72 2TPS TPS 0.006162 0.42375 5.72687
73 4ORM ORO 0.002797 0.47458 6.11354
74 4ORM 2V6 0.002797 0.47458 6.11354
75 4ORM FMN 0.002797 0.47458 6.11354
76 2FFC U5P 0.004122 0.42163 6.11354
77 3UIM ANP 0.01084 0.40039 6.11354
78 4YMZ 13P 0.00001552 0.49754 6.3745
79 2V6A CAP 0.002148 0.43664 6.42857
80 2V63 CAP 0.002707 0.43388 6.42857
81 2VDH CAP 0.002899 0.4325 6.42857
82 3KDN CAP 0.0007398 0.49273 6.55022
83 5GJO PLP 0.005056 0.41124 6.55022
84 1UZD CAP 0.002958 0.4321 6.71642
85 1JCM 137 0.0003682 0.46749 6.9869
86 2BLE 5GP 0.005148 0.43038 6.9869
87 4M5P FMN 0.006575 0.41596 6.9869
88 1FFU CDP 0.02649 0.40706 6.9869
89 3HQP OXL 0.01199 0.40379 6.9869
90 1SW0 PGA 0.000007709 0.52866 7.25806
91 1UZH CAP 0.00241 0.43623 7.37705
92 2C6Q NDP 0.007049 0.43963 7.42358
93 2C6Q IMP 0.002989 0.43706 7.42358
94 2NLI LAC 0.009079 0.41857 7.42358
95 2NLI FMN 0.01674 0.40018 7.42358
96 2WPF WPF 0.04488 0.42514 7.86026
97 3FPF MTA 0.01666 0.4181 7.86026
98 3FPF TNA 0.01666 0.4181 7.86026
99 3G08 FEE 0.03349 0.41235 7.86026
100 5TCI MLI 0.0002357 0.40519 7.86026
101 1UWK URO 0.04177 0.40299 7.86026
102 1UWK NAD 0.04177 0.40299 7.86026
103 1Q6O LG6 0.0000423 0.50765 7.87037
104 4NAE 1GP 0.00001533 0.56606 8
105 2BTM PGA 0.00001061 0.50322 8.29694
106 2Q8Z NUP 0.0002581 0.48533 8.29694
107 4AF0 IMP 0.0005963 0.46638 8.29694
108 2PT9 2MH 0.02774 0.4021 8.29694
109 1DQX BMP 0.000137 0.49406 8.73362
110 1LBF 137 0.0003601 0.48393 8.73362
111 1ME8 RVP 0.001403 0.46812 8.73362
112 1DBT U5P 0.0002013 0.44913 8.73362
113 4QNW FMN 0.001468 0.44624 8.73362
114 1BWV CAP 0.003029 0.42778 8.73362
115 4IGH 1EA 0.003609 0.46949 9.17031
116 4IGH ORO 0.003609 0.46949 9.17031
117 4IGH FMN 0.003609 0.46949 9.17031
118 4TMC HBA 0.004749 0.42757 9.17031
119 4TMC FMN 0.00471 0.42445 9.17031
120 3GLC R5P 0.005023 0.41557 9.17031
121 5CSS G3P 0.00123 0.42074 9.29204
122 2FLI DX5 0.00005301 0.5132 9.60699
123 2Q3O FMN 0.0004835 0.47062 9.60699
124 1P4C FMN 0.007548 0.42634 9.60699
125 1LYX PGA 0.00003018 0.51139 10.0437
126 5A5W GUO 0.000008521 0.58153 10.4803
127 5EYW PGA 0.00001622 0.49672 10.4803
128 4JEJ 1GP 0.00002895 0.50258 10.917
129 1X1Z BMP 0.0004962 0.50248 10.917
130 1OFD FMN 0.001367 0.46748 10.917
131 1OFD AKG 0.001251 0.46682 10.917
132 1Z48 FMN 0.0005301 0.45788 10.917
133 1Z41 FMN 0.0005399 0.45753 10.917
134 1TB3 FMN 0.002554 0.44779 10.917
135 1Z44 FMN 0.0008349 0.44648 10.917
136 1Z42 FMN 0.002918 0.42647 10.917
137 1VHN FMN 0.002501 0.41872 10.917
138 5OCS FMN 0.000775 0.45497 11.3537
139 2RDT 2RD 0.003138 0.44481 11.3537
140 2RDT FMN 0.002441 0.44282 11.3537
141 4A3U FMN 0.002265 0.43748 11.3537
142 4CS4 AXZ 0.0319 0.40739 11.3537
143 1KBI PYR 0.002642 0.44274 11.7904
144 1KBJ FMN 0.002893 0.43933 11.7904
145 2Y88 2ER 0.0001837 0.51019 12.2271
146 1ICP FMN 0.001154 0.46294 12.2271
147 2F6U CIT 0.0000778 0.52014 12.6638
148 3CV6 NAP 0.03308 0.40222 13.6223
149 3CV6 HXS 0.0345 0.40222 13.6223
150 3B0P FMN 0.000009279 0.52049 14.4105
151 2Z6J FMN 0.0001157 0.51085 15.2838
152 1EIX BMQ 0.000458 0.46317 15.2838
153 1RBL CAP 0.001006 0.45576 15.2838
154 4BI7 PGA 0.0000154 0.49644 15.5642
155 1OX5 1PR 0.0001318 0.40198 17.0306
156 3W9Z FMN 0.00006672 0.50386 17.4672
157 1TRD PGH 0.00002244 0.50899 18
158 4Q4K FMN 0.000123 0.50429 18.3406
159 3QH2 3NM 0.0005554 0.42406 19.9095
160 4JIQ FMN 0.005535 0.42596 25.7642
161 4JIQ 1L5 0.005535 0.42596 25.7642
Pocket No.: 2; Query (leader) PDB : 4UTU; Ligand: LRY; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4utu.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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