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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 269 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 237 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 187 families.
1 2XCU - C5P C9 H14 N3 O8 P 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 : 2XCU; Ligand: C5P; Similar sites found with APoc: 72
This union binding pocket(no: 1) in the query (biounit: 2xcu.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4A0M NAD 1.87166
2 3ITJ CIT 2.07101
3 2UZ1 TPP 2.13904
4 5OGX FAD 2.38095
5 6AMI TRP 2.6738
6 3MMG GLU THR VAL ARG PHE GLN SER ASP 2.90456
7 1M2O GNP 3.15789
8 2B3D FAD 3.43137
9 1O9J NAD 3.47594
10 6EDV COA 3.60825
11 5UQW GDP 3.7037
12 2IHT TPP 3.74332
13 1UPA TPP 3.74332
14 2IHU TP9 3.74332
15 2A9K GDP 3.74332
16 3OJF IMJ 3.89105
17 3OJF NDP 3.89105
18 4RDZ MYR 4.11392
19 1U8Z GDP 4.16667
20 3PPM JG1 4.27807
21 2ZRU FMN 4.34783
22 2HK9 NAP 4.36364
23 4Y4V DAL 4.42478
24 3AB4 THR 4.49438
25 4JBI NDP 4.59459
26 5YSI NCA 4.60526
27 3EVF GTA 4.69314
28 3SBZ MLI 4.7619
29 1Z2A GDP 4.7619
30 4CRL C1I 4.81283
31 2QE0 NAP 4.81283
32 2CHG ANP 4.86726
33 3NW7 LGV 4.88599
34 3HRD MCN 5
35 2WOX NDP 5.08021
36 2WME NAP 5.08021
37 1G16 GDP 5.29412
38 5WO4 B7V 5.29801
39 5TO8 7FM 5.31915
40 4IV9 TSR 5.34759
41 2CFC NAD 5.6
42 2J0W ASP 5.79065
43 2E7Z MGD 5.88235
44 4QYS PLP SEP 5.88235
45 3RHJ NAP 5.88235
46 1RZU ADP 6.18557
47 3H86 AP5 6.25
48 4R0M FA5 6.41711
49 1WP4 NDP 6.57439
50 6EV2 BGC 6.75676
51 1T3D CYS 6.92042
52 3E3U NVC 7.21925
53 5H5F SAM 7.26496
54 6GNF ADP 7.48663
55 2BJK NAD 7.48663
56 4L8V NAP 8.90208
57 3MKH FAD 9.62567
58 1LNX URI 9.87654
59 2F9L GDP 10.0503
60 2GAG FOA 10.101
61 2V2V V12 10.3321
62 6GMN F4E 11.1111
63 5HPY GDP 11.8919
64 5J62 FMN 12.5541
65 3QWI NAP 12.5926
66 1S7N COA 12.6374
67 3I54 CMP 14.0562
68 2QTV GNP 14.2857
69 4CYD CMP 15.1111
70 6B5G CQY 15.7754
71 6B5G NAD 15.7754
72 4HBM 0Y7 27.5
Pocket No.: 2; Query (leader) PDB : 2XCU; Ligand: C5P; Similar sites found with APoc: 61
This union binding pocket(no: 2) in the query (biounit: 2xcu.bio5) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5IUW NAD 1.60428
2 4B74 1LH 1.87166
3 3IAE D7K 2.13904
4 1YZN GNP 2.16216
5 2WOJ ADP ALF 2.25989
6 2Z49 AMG 2.40642
7 2Y4O DLL 2.40642
8 3ZQ6 ADP ALF 2.6738
9 5WX3 COA 2.6738
10 1SVK ALF GDP 2.83286
11 4LHW GNP 2.87356
12 1TMO 2MD 2.94118
13 3FSJ D7K 3.20856
14 2BME GNP 3.22581
15 3AIA SAM 3.31754
16 6BSX GDP 3.37079
17 5N9X ATP 3.40265
18 5LW0 AR6 3.4632
19 2GMV UN8 3.74332
20 6MVU K4V 3.74332
21 1KY3 GDP 3.84615
22 4K81 GTP 4.09357
23 3TNF GNP 4.27807
24 4CNG SAH 4.31373
25 3AB4 LYS 4.49438
26 5XC5 GTP 4.54545
27 3ZS9 ADP ALF 5.26316
28 5L3R GCP 5.31561
29 3NKV GNP 5.71429
30 1YVD GNP 5.91716
31 4U9W COA 6.28019
32 3QBT GNP 6.42857
33 6CDO ALA VAL GLY ILE GLY ALA VAL PHE 6.52174
34 1WF3 GNP 6.97674
35 1EU1 MGD 7.75401
36 4EUU BX7 8.15047
37 4OJ8 2TQ 8.19113
38 2VZZ SCA 8.25688
39 1VG8 GNP 9.66184
40 5SZH GNP 10.4575
41 4KVG GTP 10.7143
42 2EW1 GNP 10.9453
43 1OIX GDP 10.9948
44 5JPH COA 11.1111
45 4PX9 ADP 11.3014
46 5Z2M GTP 11.3636
47 4LX0 BEF GDP 11.8644
48 2HV8 GTP 12.2093
49 5N5S NAP 12.2995
50 4RZ3 ADP 13.5593
51 3BC1 GNP 15.2542
52 4HDQ GNP 15.3846
53 1X1R GDP 15.7303
54 5K5Z ANP 16.242
55 1UPT GTP 16.6667
56 5WDR GNP 19.883
57 6EMU SAM 20.3046
58 5O2T GSP 20.8556
59 1Z0J GTP 22.0339
60 1R4A GNP 23.5294
61 1I1D COA 23.6025
Pocket No.: 3; Query (leader) PDB : 2XCU; Ligand: C5P; Similar sites found with APoc: 12
This union binding pocket(no: 3) in the query (biounit: 2xcu.bio6) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3DLS ADP 2.38806
2 1IY8 NAD 2.62172
3 3I7S PYR 2.73973
4 1U26 IHS 2.96736
5 4E03 ADP 3.39806
6 3KDU NKS 5.77617
7 6BC3 COA 6.29139
8 6BC3 SIS 6.29139
9 2YI0 YI0 9.17031
10 4EN4 GT1 11.7647
11 4EN4 ATP 11.7647
12 1I1D 16G 23.6025
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: 41
This union binding pocket(no: 6) in the query (biounit: 2xcu.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1R2Q GNP None
2 1KRH FAD 1.77515
3 4UP3 FAD 2.54777
4 5GVR LMR 3.4188
5 4L2H AR6 AR6 3.47594
6 3DDC GNP 4.21687
7 1Z06 GNP 4.2328
8 4GXQ ATP 4.54545
9 1NVV GNP 5.08021
10 6BVM GNP 5.08021
11 6D5L GNP 5.08021
12 6D56 GNP 5.08021
13 6D5H GNP 5.08021
14 6D5V GNP 5.08021
15 6D55 GNP 5.08021
16 6D5J GNP 5.08021
17 6BVJ GNP 5.08021
18 6BVI GNP 5.08021
19 6D5E GNP 5.08021
20 6D59 GNP 5.08021
21 6BVK GNP 5.08021
22 6D5M GNP 5.08021
23 6BVL GNP 5.08021
24 3ZS7 ATP 5.66667
25 2UZI GTP 6.73077
26 3TKL GTP 7.14286
27 3V1S 0LH 7.14286
28 1GJC 130 7.50988
29 1DAK ADP 7.58929
30 1DAK DPU 7.58929
31 4FUT ATP 9.89305
32 3D3W NAP 10.2459
33 5OCG GNP 10.582
34 5WS9 AMP 10.6952
35 3X1Z GNP 10.7784
36 1GUA GNP 10.7784
37 4HDO GNP 10.7784
38 1OIV GDP 10.9948
39 4EN4 GT0 11.7647
40 4PQG UDP 12.0321
41 1TU3 GNP 31.6456
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
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