Receptor
PDB id Resolution Class Description Source Keywords
1H7F 2.12 Å EC: 2.7.7.38 THE STRUCTURE OF CMP:2-KETO-3-DEOXY-MANNO-OCTONIC ACID SYNTHETASE AND OF ITS COMPLEXES WITH SUBSTRATES AND S UBSTRATE ANALOGUES, CMP COMPLEX ESCHERICHIA COLI NUCLEOTIDYLTRANSFERASE CMP-KDO SYNTHETASE NUCLEOSIDE MONOPHOSPHATE GLYCOSIDES LIPOPOLYSACCHARIDE BIOSYNTHESIS SUGAR-ACTIVATING ENZYMES
Ref.: THE STRUCTURE OF CMP:2-KETO-3-DEOXY-MANNO-OCTONIC ACID SYNTHETASE AND OF ITS COMPLEXES WITH SUBSTRATES AND SUBSTRATE ANALOGS J.MOL.BIOL. V. 312 143 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C5P B:1242;
Valid;
none;
submit data
323.197 C9 H14 N3 O8 P C1=CN...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1H7F 2.12 Å EC: 2.7.7.38 THE STRUCTURE OF CMP:2-KETO-3-DEOXY-MANNO-OCTONIC ACID SYNTHETASE AND OF ITS COMPLEXES WITH SUBSTRATES AND S UBSTRATE ANALOGUES, CMP COMPLEX ESCHERICHIA COLI NUCLEOTIDYLTRANSFERASE CMP-KDO SYNTHETASE NUCLEOSIDE MONOPHOSPHATE GLYCOSIDES LIPOPOLYSACCHARIDE BIOSYNTHESIS SUGAR-ACTIVATING ENZYMES
Ref.: THE STRUCTURE OF CMP:2-KETO-3-DEOXY-MANNO-OCTONIC ACID SYNTHETASE AND OF ITS COMPLEXES WITH SUBSTRATES AND SUBSTRATE ANALOGS J.MOL.BIOL. V. 312 143 2001
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1H7G - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 1H7T - C5P SIA n/a n/a
3 1H7F - C5P C9 H14 N3 O8 P C1=CN(C(=O....
4 1H7H - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1H7G - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 1H7T - C5P SIA n/a n/a
3 1H7F - C5P C9 H14 N3 O8 P C1=CN(C(=O....
4 1H7H - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2Y6P - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
2 3K8D Kd = 1.7 uM KDO C8 H14 O8 C1[C@H]([C....
3 1H7G - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
4 1H7T - C5P SIA n/a n/a
5 1H7F - C5P C9 H14 N3 O8 P C1=CN(C(=O....
6 1H7H - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C5P; Similar ligands found: 75
No: Ligand ECFP6 Tc MDL keys Tc
1 C 1 1
2 CAR 1 1
3 C5P 1 1
4 CDP 0.787879 0.985507
5 CTP 0.753623 0.985507
6 CDP MG 0.724638 0.916667
7 7XL 0.689189 0.930556
8 16B 0.676471 0.930556
9 AR3 0.672131 0.842857
10 CTN 0.672131 0.842857
11 C2G 0.662338 0.943662
12 I5A 0.634921 0.828571
13 C5G 0.634146 0.930556
14 C C 0.632911 0.942857
15 CDC 0.62963 0.8375
16 CDM 0.621951 0.881579
17 CXY 0.607143 0.930556
18 TKW 0.591549 0.985507
19 C3P 0.585714 0.956522
20 5HM 0.575342 0.944444
21 U5P 0.571429 0.941176
22 CSV 0.555556 0.917808
23 CSQ 0.555556 0.917808
24 1AA 0.554348 0.893333
25 C2P 0.541667 0.942857
26 PMT 0.540816 0.860759
27 DCM 0.540541 0.902778
28 DC 0.540541 0.902778
29 DKZ 0.521127 0.733333
30 91P 0.495146 0.839506
31 FN5 0.495146 0.858974
32 DOC 0.493333 0.902778
33 ICR 0.486842 0.861111
34 5BU 0.486842 0.876712
35 2AA 0.485714 0.683673
36 MCN 0.485714 0.807229
37 GPC 0.481481 0.829268
38 G C 0.481132 0.848101
39 5FU 0.48 0.876712
40 CSF 0.476636 0.858974
41 PCD 0.464286 0.770115
42 U A C C 0.463636 0.857143
43 C5P SIA 0.458716 0.88
44 YYY 0.451219 0.890411
45 CNU 0.45 0.915493
46 UDP 0.45 0.927536
47 44P 0.448718 0.888889
48 DCP 0.447059 0.890411
49 G G G C 0.442478 0.860759
50 A G C C 0.438596 0.858974
51 V12 0.43617 0.7375
52 NUP 0.435897 0.929577
53 GCQ 0.435294 0.890411
54 UTP 0.433735 0.927536
55 A U C C 0.429752 0.846154
56 2KH 0.428571 0.901408
57 UP6 0.428571 0.887324
58 NVG 0.427083 0.719512
59 G C C C 0.423729 0.871795
60 S5P 0.423077 0.853333
61 GEO 0.418919 0.77027
62 CH 0.417722 0.956522
63 H2U 0.415584 0.861111
64 UDP UDP 0.414634 0.898551
65 FNU 0.4125 0.88
66 JW5 0.4125 0.901408
67 8GM 0.411765 0.906667
68 DCZ 0.410959 0.77027
69 LDC 0.410959 0.77027
70 UPU 0.409091 0.9
71 BMP 0.405063 0.901408
72 BMQ 0.402597 0.885714
73 UNP 0.402299 0.901408
74 8OP 0.402299 0.853333
75 U6M 0.4 0.914286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1H7F; Ligand: C5P; Similar sites found: 34
This union binding pocket(no: 1) in the query (biounit: 1h7f.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5DQY BEZ 0.0143 0.41512 None
2 2YIP YIO 0.01882 0.40319 1.44928
3 4OWK NGA 0.0004345 0.49189 2.17391
4 2Z48 A2G 0.01253 0.41808 2.44898
5 4IRP UDP 0.0229 0.40116 2.44898
6 2PA4 UPG 0.002878 0.43705 2.85714
7 2OEG UPG 0.003098 0.42651 2.85714
8 2D7I UDP 0.01268 0.40101 2.85714
9 5JBE MAL 0.01041 0.43216 3.26531
10 2P69 PLP 0.01445 0.41363 3.26531
11 2BO4 FLC 0.0112 0.40292 3.67347
12 2QS8 MET 0.02096 0.40265 3.67347
13 3CKJ CIT 0.0001634 0.41925 5.16717
14 1I52 CTP 0.0001011 0.41489 5.9322
15 1YP4 ADQ 0.01216 0.40275 6.12245
16 3CU0 UDP 0.00787 0.40136 6.12245
17 5HS2 CTP 0.0004171 0.45992 6.46552
18 3ZF8 GDP 0.001396 0.40838 6.53061
19 1WVC CTP 0.00002679 0.45644 7.34694
20 1G7C 5GP 0.009038 0.41207 7.44681
21 2VOH CIT 0.0004702 0.5045 8.28025
22 4Y7U 2KH 0.0004632 0.40098 9.09091
23 5OFW 9TW 0.01709 0.4068 9.41704
24 4KQL 1SG 0.0006996 0.47708 10.2041
25 3IOI 1GW 0.01882 0.40165 10.2041
26 1JYL CDC 0.0005279 0.45713 11.0204
27 1HV9 UD1 0.00003184 0.43125 11.4286
28 3JUK UPG 0.01476 0.4003 11.4286
29 1P7T PYR 0.01016 0.43503 13.4694
30 1D8C GLV 0.01712 0.4086 13.4694
31 4G87 UD1 0.00007991 0.50883 18.7755
32 2XWL CTP 0.001002 0.43848 19.2825
33 1FRW GTP 0.002747 0.42342 28.3505
34 1EYR CDP 0.00008465 0.48527 29.386
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