Receptor
PDB id Resolution Class Description Source Keywords
1H7T 2.48 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, HERE COMPLEX WITH CMP-NEUAC, CM P-NEUAC COMPLEX ESCHERICHIA COLI NUCLEOTIDYLTRANSFERASE CMP-KDO SYNTHETASE NUCLEOSIDE MONOPHOSPHATE GLYCOSIDES LIPOPOLYSACCHARIDE BIOSYNTHESIS SUGAR-ACTIVATING ENZYMES TRANSFERASE
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 SIA B:1242;
Valid;
none;
submit data
612.438 n/a [P+](...
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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 SIA; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 C5P SIA 1 1
2 CSF 0.576923 0.923077
3 FN5 0.534351 0.923077
4 CDP MG 0.495495 0.881579
5 CAR 0.458716 0.88
6 C 0.458716 0.88
7 C5P 0.458716 0.88
8 C2G 0.458333 0.932432
9 C C 0.454545 0.931507
10 GAL SIA 0.453782 0.675676
11 CDM 0.451613 0.897436
12 CDP 0.447368 0.893333
13 SIA CMO 0.444444 0.605263
14 CDC 0.432 0.809524
15 CTP 0.423729 0.893333
16 7XL 0.421488 0.92
17 C5G 0.414062 0.945946
18 CXY 0.410853 0.945946
19 SIA SIA 0.406504 0.666667
20 SLB SIA 0.406504 0.666667
21 SIA 2FG 0.404762 0.649351
22 PMT 0.404255 0.853659
23 SLB SIA SIA 0.403226 0.666667
24 SIA SIA SIA SLB 0.403226 0.666667
25 SIA GAL 0.403226 0.684932
26 SLB SIA SIA SIA SIA 0.403226 0.666667
27 SIA SIA SIA SIA SIA SIA SIA 0.403226 0.666667
28 NAG GAL SIA 0.40146 0.68
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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