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 GLYCOSYLTRANSFERASE WAAA REQUIRED FOR LIPOPOLYSACCH 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 GLYCOSYLTRANSFERASE WAAA REQUIRED FOR LIPOPOLYSACCH 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 307 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 275 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 212 families.
1 2XCU - C5P C9 H14 N3 O8 P C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C5P; Similar ligands found: 84
No: Ligand ECFP6 Tc MDL keys Tc
1 C5P 1 1
2 CAR 1 1
3 C 1 1
4 CDP 0.787879 0.985507
5 HF4 0.753623 0.985507
6 CTP 0.753623 0.985507
7 2TM 0.732394 0.944444
8 0RC 0.689189 0.905405
9 7XL 0.689189 0.930556
10 16B 0.676471 0.930556
11 CTN 0.672131 0.842857
12 AR3 0.672131 0.842857
13 C2G 0.662338 0.943662
14 I5A 0.634921 0.828571
15 C5G 0.634146 0.930556
16 C C 0.632911 0.942857
17 C C C C 0.62963 0.929577
18 CDC 0.62963 0.8375
19 CDM 0.621951 0.881579
20 CXY 0.607143 0.930556
21 TKW 0.591549 0.985507
22 C3P 0.585714 0.956522
23 5HM 0.575342 0.944444
24 U 0.571429 0.941176
25 U5P 0.571429 0.941176
26 CSQ 0.555556 0.917808
27 CSV 0.555556 0.917808
28 1AA 0.554348 0.893333
29 C2P 0.541667 0.942857
30 PMT 0.540816 0.860759
31 DCM 0.540541 0.902778
32 DC 0.540541 0.902778
33 HQ5 0.523256 0.767442
34 DKZ 0.521127 0.733333
35 YSC 0.5 0.776471
36 91P 0.495146 0.839506
37 FN5 0.495146 0.858974
38 DOC 0.493333 0.902778
39 ICR 0.486842 0.861111
40 5BU 0.486842 0.876712
41 MCN 0.485714 0.807229
42 2AA 0.485714 0.683673
43 GPC 0.481481 0.829268
44 G C 0.481132 0.848101
45 5FU 0.48 0.876712
46 A C A C 0.477064 0.846154
47 CSF 0.476636 0.858974
48 PCD 0.464286 0.770115
49 U A C C 0.463636 0.857143
50 C5P SIA 0.458716 0.88
51 YYY 0.451219 0.890411
52 CNU 0.45 0.915493
53 UDP 0.45 0.927536
54 44P 0.448718 0.888889
55 DCP 0.447059 0.890411
56 G G G C 0.442478 0.860759
57 A G C C 0.438596 0.858974
58 GTF 0.436782 0.890411
59 V12 0.43617 0.7375
60 NUP 0.435897 0.929577
61 GCQ 0.435294 0.890411
62 UTP 0.433735 0.927536
63 A U C C 0.429752 0.846154
64 2KH 0.428571 0.901408
65 UP6 0.428571 0.887324
66 U5F 0.428571 0.927536
67 NVG 0.427083 0.719512
68 G C C C 0.423729 0.871795
69 S5P 0.423077 0.853333
70 GEO 0.418919 0.77027
71 H2U 0.415584 0.861111
72 UDP UDP 0.414634 0.898551
73 FNU 0.4125 0.88
74 JW5 0.4125 0.901408
75 8GM 0.411765 0.906667
76 DCZ 0.410959 0.77027
77 LDC 0.410959 0.77027
78 UPU 0.409091 0.9
79 BMP 0.405063 0.901408
80 BMQ 0.402597 0.885714
81 UNP 0.402299 0.901408
82 DCT 0.402299 0.890411
83 8OP 0.402299 0.853333
84 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 with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2xcu.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2XCU; Ligand: C5P; 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: 2xcu.bio5) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2XCU; Ligand: C5P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2xcu.bio6) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2XCU; Ligand: C5P; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2XCU; Ligand: C5P; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2XCU; Ligand: C5P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2xcu.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2XCU; Ligand: C5P; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2XCU; Ligand: C5P; Similar sites found with APoc: 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 Sequence Similarity
APoc FAQ
Feedback