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Receptor
PDB id Resolution Class Description Source Keywords
3PLN 1.5 Å EC: 1.1.1.22 CRYSTAL STRUCTURE OF KLEBSIELLA PNEUMONIAE UDP-GLUCOSE 6-DEH COMPLEXED WITH UDP-GLUCOSE KLEBSIELLA PNEUMONIAE ROSSMANN FOLD DEHYDROGENASE OXIDOREDUCTASE
Ref.: CONFORMATIONAL CHANGE UPON PRODUCT BINDING TO KLEBS PNEUMONIAE UDP-GLUCOSE DEHYDROGENASE: A POSSIBLE IN MECHANISM FOR THE KEY ENZYME IN POLYMYXIN RESISTANC J.STRUCT.BIOL. V. 175 300 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
U5P A:901;
Valid;
none;
submit data
324.181 C9 H13 N2 O9 P C1=CN...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PLN 1.5 Å EC: 1.1.1.22 CRYSTAL STRUCTURE OF KLEBSIELLA PNEUMONIAE UDP-GLUCOSE 6-DEH COMPLEXED WITH UDP-GLUCOSE KLEBSIELLA PNEUMONIAE ROSSMANN FOLD DEHYDROGENASE OXIDOREDUCTASE
Ref.: CONFORMATIONAL CHANGE UPON PRODUCT BINDING TO KLEBS PNEUMONIAE UDP-GLUCOSE DEHYDROGENASE: A POSSIBLE IN MECHANISM FOR THE KEY ENZYME IN POLYMYXIN RESISTANC J.STRUCT.BIOL. V. 175 300 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3PLR - U5P C9 H13 N2 O9 P C1=CN(C(=O....
2 3PLN - U5P C9 H13 N2 O9 P C1=CN(C(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3PLR - U5P C9 H13 N2 O9 P C1=CN(C(=O....
2 3PLN - U5P C9 H13 N2 O9 P C1=CN(C(=O....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1DLI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1DLJ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
3 3PLR - U5P C9 H13 N2 O9 P C1=CN(C(=O....
4 3PLN - U5P C9 H13 N2 O9 P C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: U5P; Similar ligands found: 121
No: Ligand ECFP6 Tc MDL keys Tc
1 U 1 1
2 U5P 1 1
3 44P 0.790323 0.941176
4 UDP 0.78125 0.984615
5 UTP 0.746269 0.984615
6 2KH 0.735294 0.955224
7 UDP UDP 0.727273 0.953846
8 UPU 0.694444 0.954545
9 UNP 0.690141 0.955224
10 660 0.662338 0.913043
11 URM 0.662338 0.913043
12 URI 0.661017 0.848485
13 GUD 0.641026 0.926471
14 UFM 0.641026 0.926471
15 UPG 0.641026 0.926471
16 GDU 0.641026 0.926471
17 UPF 0.6375 0.875
18 U2F 0.6375 0.875
19 Y6W 0.632911 0.875
20 UDH 0.628205 0.851351
21 UPP 0.628205 0.926471
22 UFG 0.617284 0.875
23 CJB 0.603175 0.80597
24 UDX 0.597561 0.926471
25 UAD 0.597561 0.926471
26 3UC 0.588235 0.875
27 U U 0.585366 0.969697
28 UGB 0.583333 0.940298
29 USQ 0.583333 0.807692
30 UGA 0.583333 0.940298
31 5FU 0.57971 0.927536
32 G3N 0.576471 0.9
33 UA3 0.573529 0.953846
34 U3P 0.573529 0.953846
35 CAR 0.571429 0.941176
36 C 0.571429 0.941176
37 C5P 0.571429 0.941176
38 UDM 0.568182 0.9
39 5BU 0.56338 0.927536
40 U4S 0.557143 0.763889
41 UD1 0.555556 0.913043
42 UD2 0.555556 0.913043
43 CSQ 0.550562 0.863014
44 CSV 0.550562 0.863014
45 U2S 0.541667 0.777778
46 U3S 0.541667 0.763889
47 CNU 0.540541 0.941176
48 S5P 0.535211 0.901408
49 16B 0.534247 0.901408
50 U2P 0.528571 0.939394
51 DU 0.527778 0.911765
52 UMP 0.527778 0.911765
53 HP7 0.526882 0.926471
54 UD7 0.526882 0.913043
55 MJZ 0.521277 0.9
56 UP6 0.521127 0.884058
57 12V 0.515789 0.887324
58 F5G 0.515789 0.913043
59 UD4 0.515789 0.9
60 HWU 0.515789 0.887324
61 F5P 0.515789 0.9
62 BMP 0.513889 0.955224
63 UP5 0.510204 0.84
64 DKX 0.507246 0.732394
65 NUP 0.506849 0.927536
66 U6M 0.506849 0.969697
67 IUG 0.505155 0.797468
68 EPZ 0.5 0.9
69 U1S 0.5 0.76
70 4TC 0.5 0.818182
71 JW5 0.5 0.955224
72 EEB 0.49505 0.887324
73 A U 0.49505 0.815789
74 EPU 0.49505 0.887324
75 UDZ 0.494949 0.84
76 H2U 0.486111 0.911765
77 OMP 0.480519 0.969697
78 6AU 0.480519 0.969697
79 6CN 0.480519 0.941176
80 TKW 0.48 0.927536
81 UMF 0.479452 0.869565
82 UUA 0.477612 0.757576
83 U U U U 0.476744 0.954545
84 BMQ 0.472222 0.939394
85 PUP 0.47191 0.926471
86 G U 0.471154 0.797468
87 5HM 0.467532 0.888889
88 O7E 0.463415 0.941176
89 ICR 0.460526 0.830986
90 UMA 0.458716 0.9
91 O7M 0.45679 0.941176
92 UC5 0.455696 0.885714
93 UTP U U U 0.454545 0.909091
94 CDP 0.45 0.927536
95 2TU 0.449275 0.760563
96 FNU 0.441558 0.876712
97 2QR 0.439655 0.810127
98 DUD 0.4375 0.898551
99 N3E 0.4375 0.743243
100 2OM 0.435897 0.925373
101 U21 0.434783 0.797468
102 U20 0.434783 0.797468
103 U22 0.434783 0.777778
104 DUT 0.433735 0.898551
105 HF4 0.433735 0.927536
106 CTP 0.433735 0.927536
107 8OP 0.428571 0.849315
108 8GM 0.421687 0.853333
109 5GW 0.420455 0.927536
110 U A A U 0.418803 0.853333
111 4RA 0.414634 0.842105
112 DUP 0.411765 0.873239
113 DUN 0.409639 0.873239
114 UD0 0.408 0.831169
115 UVC 0.407895 0.842857
116 UM3 0.407895 0.897059
117 C5G 0.404255 0.875
118 UPA 0.401869 0.828947
119 A U C C 0.401639 0.794872
120 UAG 0.4 0.851351
121 A G U 0.4 0.7875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PLN; Ligand: U5P; Similar sites found with APoc: 38
This union binding pocket(no: 1) in the query (biounit: 3pln.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5WYF ILP 1.41509
2 2Z6J FMN 1.80723
3 6G1P CIT 2
4 4NBW NAD 2.33463
5 2CFC NAD 2.4
6 4FC7 COA 2.52708
7 4FC7 NAP 2.52708
8 2IV3 UDP 2.63158
9 3MAN BMA BMA MAN 2.64901
10 1S7G NAD 2.7668
11 4QED NAP 2.82258
12 4ZH7 FUC GAL NAG GAL FUC 2.83019
13 3RJ5 NAD 3.14961
14 5GUD 2IT 3.30189
15 2BKA NDP 3.30579
16 5OVL NAP 3.33333
17 1H5Q NAP 3.39623
18 3X01 AMP 3.56234
19 4CQM NAP 3.68852
20 5DDW 5B6 3.77358
21 1U7T NAD 3.83142
22 3BXF FBP 4.70588
23 4O0L NDP 4.72727
24 1VL8 NAP 4.86891
25 4CDN FAD 4.95283
26 5F7N NAG GAL FUC FUC A2G 5
27 5F7Y GLC GAL NAG GAL FUC A2G 5
28 4NBT NAD 5
29 5K0A FAD 5.15152
30 6F9Q NAD 6.98529
31 5OVK NDP 7.42188
32 2B4Q NAP 7.6087
33 1FK8 NAD 7.7821
34 2BGM NAJ 8.27338
35 3WDM ADN 8.42912
36 1SNY NAP 10.1124
37 1MUU GDX 47.6415
38 1MV8 GDX 48.5849
Pocket No.: 2; Query (leader) PDB : 3PLN; Ligand: U5P; 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: 3pln.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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