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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: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 C5P 1 1
2 C 1 1
3 CAR 1 1
4 CDP 0.787879 0.985507
5 HF4 0.753623 0.985507
6 CTP 0.753623 0.985507
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 C C C C 0.62963 0.929577
16 CDC 0.62963 0.8375
17 CDM 0.621951 0.881579
18 CXY 0.607143 0.930556
19 TKW 0.591549 0.985507
20 C3P 0.585714 0.956522
21 5HM 0.575342 0.944444
22 U 0.571429 0.941176
23 U5P 0.571429 0.941176
24 CSV 0.555556 0.917808
25 CSQ 0.555556 0.917808
26 1AA 0.554348 0.893333
27 C2P 0.541667 0.942857
28 PMT 0.540816 0.860759
29 DCM 0.540541 0.902778
30 DC 0.540541 0.902778
31 DKZ 0.521127 0.733333
32 FN5 0.495146 0.858974
33 91P 0.495146 0.839506
34 DOC 0.493333 0.902778
35 ICR 0.486842 0.861111
36 5BU 0.486842 0.876712
37 2AA 0.485714 0.683673
38 MCN 0.485714 0.807229
39 GPC 0.481481 0.829268
40 G C 0.481132 0.848101
41 5FU 0.48 0.876712
42 A C A C 0.477064 0.846154
43 CSF 0.476636 0.858974
44 PCD 0.464286 0.770115
45 U A C C 0.463636 0.857143
46 C5P SIA 0.458716 0.88
47 YYY 0.451219 0.890411
48 CNU 0.45 0.915493
49 UDP 0.45 0.927536
50 44P 0.448718 0.888889
51 DCP 0.447059 0.890411
52 G G G C 0.442478 0.860759
53 A G C C 0.438596 0.858974
54 GTF 0.436782 0.890411
55 V12 0.43617 0.7375
56 NUP 0.435897 0.929577
57 GCQ 0.435294 0.890411
58 UTP 0.433735 0.927536
59 A U C C 0.429752 0.846154
60 2KH 0.428571 0.901408
61 UP6 0.428571 0.887324
62 NVG 0.427083 0.719512
63 G C C C 0.423729 0.871795
64 S5P 0.423077 0.853333
65 GEO 0.418919 0.77027
66 H2U 0.415584 0.861111
67 UDP UDP 0.414634 0.898551
68 FNU 0.4125 0.88
69 JW5 0.4125 0.901408
70 8GM 0.411765 0.906667
71 DCZ 0.410959 0.77027
72 LDC 0.410959 0.77027
73 UPU 0.409091 0.9
74 BMP 0.405063 0.901408
75 BMQ 0.402597 0.885714
76 8OP 0.402299 0.853333
77 UNP 0.402299 0.901408
78 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 with APoc: 68
This union binding pocket(no: 1) in the query (biounit: 1h7f.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5DQY BEZ None
2 2YIP YIO 1.44928
3 4UZI IMD 2.04082
4 4OWK NGA 2.17391
5 2Z48 A2G 2.44898
6 4DDY DN6 2.44898
7 1O7Q UDP 2.44898
8 4IRP UDP 2.44898
9 2AE2 PTO 2.69231
10 2AE2 NAP 2.69231
11 2PA4 UPG 2.85714
12 5D63 FUC GAL GLA 2.85714
13 2OEG UPG 2.85714
14 1W55 C 2.85714
15 4L80 OXL 2.85714
16 2D7I UDP 2.85714
17 5JBE MAL 3.26531
18 2P69 PLP 3.26531
19 1JV1 UD1 3.67347
20 2BO4 FLC 3.67347
21 2QS8 MET 3.67347
22 5NDF UDP 3.67347
23 5NDF LU2 3.67347
24 4DN8 BMA 3.84615
25 6H21 UD1 4.08163
26 2J0B UDP 4.08163
27 1YRO GDU 4.08163
28 1IIM TTP 4.4898
29 5VCM UDP 4.4898
30 1LVW TYD 4.4898
31 1VLJ NAP 4.4898
32 3PTG 932 4.4898
33 3CKJ CIT 5.16717
34 6GR0 F8W 5.17241
35 1V84 UDP 5.30612
36 2W5P CL8 5.36913
37 2Q4H AMP 5.71429
38 1I52 CTP 5.9322
39 3CU0 UDP 6.12245
40 1YP4 ADQ 6.12245
41 5HS2 CTP 6.46552
42 3ZF8 GDP 6.53061
43 4CT7 TRP 6.58436
44 1H5T DAU 6.93878
45 1H5S TMP 6.93878
46 1H5R THM 6.93878
47 1WVC CTP 7.34694
48 1G7C 5GP 7.44681
49 4C2W ANP 7.69231
50 4M3P HCS 7.7551
51 4DEC UDP 8.16327
52 4DEC 3PG 8.16327
53 5WKC FAD 8.16327
54 2VOH CIT 8.28025
55 4LUT DCS 8.97959
56 4Y7U 2KH 9.09091
57 5TZJ UD1 9.38776
58 5OFW 9TW 9.41704
59 4KQL 1SG 10.2041
60 2YQS UD1 10.2041
61 3IOI 1GW 10.2041
62 1HV9 UD1 11.4286
63 3JUK UPG 11.4286
64 1P7T PYR 13.4694
65 1D8C GLV 13.4694
66 2XWL CTP 19.2825
67 1FRW GTP 28.3505
68 1EYR CDP 29.386
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