Receptor
PDB id Resolution Class Description Source Keywords
2XCU 2.42 Å EC: 2.-.-.- MEMBRANE-EMBEDDED MONOFUNCTIONAL GLYCOSYLTRANSFERASE WAAA OF AEOLICUS, COMPLEX WITH CMP AQUIFEX AEOLICUS TRANSFERASE KDTA GSEA GLYCOSYLTRANSFERASE SUPERFAMILY B
Ref.: STRUCTURAL AND MECHANISTIC ANALYSIS OF THE MEMBRANE EMBEDDED GLYCOSYLTRANSFERASE WAAA REQUIRED FOR LIPOPOLYSACCHARIDE SYNTHESIS. PROC.NATL.ACAD.SCI.USA V. 109 6253 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PE A:1353;
A:1354;
B:1353;
D:1353;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
238.278 C10 H22 O6 C(COC...
BME B:1355;
C:1354;
C:1355;
D:1355;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
C5P A:400;
B:400;
C:400;
D:400;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
323.197 C9 H14 N3 O8 P C1=CN...
CIT A:1355;
A:1356;
B:1354;
C:1353;
D:1354;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
CL B:1356;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XCU 2.42 Å EC: 2.-.-.- MEMBRANE-EMBEDDED MONOFUNCTIONAL GLYCOSYLTRANSFERASE WAAA OF AEOLICUS, COMPLEX WITH CMP AQUIFEX AEOLICUS TRANSFERASE KDTA GSEA GLYCOSYLTRANSFERASE SUPERFAMILY B
Ref.: STRUCTURAL AND MECHANISTIC ANALYSIS OF THE MEMBRANE EMBEDDED GLYCOSYLTRANSFERASE WAAA REQUIRED FOR LIPOPOLYSACCHARIDE SYNTHESIS. PROC.NATL.ACAD.SCI.USA V. 109 6253 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 2XCU - C5P C9 H14 N3 O8 P C1=CN(C(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 2XCU - C5P C9 H14 N3 O8 P C1=CN(C(=O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 2XCU - C5P C9 H14 N3 O8 P 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 : 2XCU; Ligand: C5P; Similar sites found: 5
This union binding pocket(no: 1) in the query (biounit: 2xcu.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4A0M NAD 0.049 0.40238 1.87166
2 2A9K GDP 0.01947 0.40428 3.74332
3 4IV9 TSR 0.004529 0.42871 5.34759
4 2J0W ASP 0.009548 0.40424 5.79065
5 2BJK NAD 0.01749 0.4278 7.48663
Pocket No.: 2; Query (leader) PDB : 2XCU; Ligand: C5P; Similar sites found: 2
This union binding pocket(no: 2) in the query (biounit: 2xcu.bio5) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2EW1 GNP 0.01936 0.41125 10.9453
2 2HV8 GTP 0.02859 0.40534 12.2093
Pocket No.: 3; Query (leader) PDB : 2XCU; Ligand: C5P; Similar sites found: 3
This union binding pocket(no: 3) in the query (biounit: 2xcu.bio6) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3DLS ADP 0.01395 0.40761 2.38806
2 4Y4V DAL 0.008041 0.40895 4.42478
3 3KDU NKS 0.03909 0.41173 5.77617
Pocket No.: 4; Query (leader) PDB : 2XCU; Ligand: C5P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2xcu.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2XCU; Ligand: C5P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2xcu.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2XCU; Ligand: C5P; Similar sites found: 3
This union binding pocket(no: 6) in the query (biounit: 2xcu.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5GVR LMR 0.01459 0.40639 3.4188
2 2UZI GTP 0.0356 0.40031 6.73077
3 3V1S 0LH 0.009695 0.4042 7.14286
Pocket No.: 7; Query (leader) PDB : 2XCU; Ligand: C5P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2xcu.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2XCU; Ligand: C5P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2xcu.bio4) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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