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Receptor
PDB id Resolution Class Description Source Keywords
2X61 1.95 Å EC: 2.4.99.- CRYSTAL STRUCTURE OF THE SIALYLTRANSFERASE CST-II IN COMPLEX TRISACCHARIDE ACCEPTOR AND CMP CAMPYLOBACTER JEJUNI GTA TRANSFERASE GLYCOSYLTRANSFERASE
Ref.: STRUCTURAL AND KINETIC ANALYSIS OF SUBSTRATE BINDING TO THE SIALYLTRANSFERASE CST-II FROM CAMPYLOBACTER JEJUNI. J.BIOL.CHEM. V. 286 35922 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1262;
A:1265;
B:1264;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CH A:1264;
B:1262;
Valid;
Valid;
none;
none;
submit data
324.204 C9 H15 N3 O8 P C1=C(...
EDO A:1266;
B:1263;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MPD A:1263;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
NGA GAL SIA A:1259;
B:1259;
Valid;
Valid;
none;
none;
submit data
673.598 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2X61 1.95 Å EC: 2.4.99.- CRYSTAL STRUCTURE OF THE SIALYLTRANSFERASE CST-II IN COMPLEX TRISACCHARIDE ACCEPTOR AND CMP CAMPYLOBACTER JEJUNI GTA TRANSFERASE GLYCOSYLTRANSFERASE
Ref.: STRUCTURAL AND KINETIC ANALYSIS OF SUBSTRATE BINDING TO THE SIALYLTRANSFERASE CST-II FROM CAMPYLOBACTER JEJUNI. J.BIOL.CHEM. V. 286 35922 2011
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2X62 - CH C9 H15 N3 O8 P C1=C(NC(=O....
2 1RO8 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
3 2X63 - C C9 H14 N3 O8 P C1=CN(C(=O....
4 2X61 - CH C9 H15 N3 O8 P C1=C(NC(=O....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2X62 - CH C9 H15 N3 O8 P C1=C(NC(=O....
2 1RO8 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
3 2X63 - C C9 H14 N3 O8 P C1=CN(C(=O....
4 2X61 - CH C9 H15 N3 O8 P C1=C(NC(=O....
5 2WQQ - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2P2V - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
2 2X62 - CH C9 H15 N3 O8 P C1=C(NC(=O....
3 1RO8 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
4 2X63 - C C9 H14 N3 O8 P C1=CN(C(=O....
5 2X61 - CH C9 H15 N3 O8 P C1=C(NC(=O....
6 2WQQ - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CH; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CH 1 1
2 NMN 0.407407 0.849315
Ligand no: 2; Ligand: NGA GAL SIA; Similar ligands found: 86
No: Ligand ECFP6 Tc MDL keys Tc
1 NGA GAL SIA 1 1
2 SIA GAL A2G 1 1
3 SIA GAL NAG SIA 0.838384 0.981132
4 NAG SIA GAL 0.783505 1
5 SIA 2FG NAG 0.777778 0.928571
6 BGC GAL SIA 0.765306 0.961538
7 GAL BGC SIA 0.765306 0.961538
8 GLA GLC SIA 0.765306 0.961538
9 SIA GAL BGC 0.765306 0.961538
10 BGC SIA GAL 0.765306 0.961538
11 SIA GAL GLC 0.765306 0.961538
12 GAL SIA NGA GAL SIA 0.757282 1
13 SIA GAL NAG GAL 0.754902 0.981132
14 NAG FUC SIA GAL 0.745283 1
15 NDG FUC SIA GAL 0.745283 1
16 SIA GAL NAG FUC 0.745283 1
17 FUC NDG GAL SIA 0.745283 1
18 SIA GAL NDG FUC 0.745283 1
19 SIA GLA NAG FUC 0.745283 1
20 SIA GAL NAG 0.72549 0.945455
21 GAL SIA 0.725275 0.961538
22 NAG GAL NGC 0.714286 0.962264
23 SIA GAL NGS 0.71028 0.787879
24 BGC GAL SIA NGA GAL SIA 0.696429 1
25 BGC GAL SIA SIA GAL NGA 0.696429 1
26 SIA GAL NDG SIA 0.685185 0.945455
27 SIA GLA NGS FUC 0.681035 0.787879
28 SIA SIA GAL NGA GAL SIA 0.672414 0.981132
29 BGC SIA SIA GAL 0.669643 0.981132
30 SIA SIA GLA BGC 0.669643 0.981132
31 SIA 2FG 0.666667 0.892857
32 SIA GAL MAG FUC 0.666667 0.962264
33 SIA SIA GAL NGA GAL 0.666667 0.981132
34 SIA GAL NGA GAL 0.66055 1
35 GAL SIA NGA GAL 0.66055 1
36 MN0 GAL GLC 0.650943 0.924528
37 NGC GAL NGA POL AZI 0.646552 0.784615
38 GAL NGA GAL SIA 0.645455 0.981132
39 4U2 0.644231 0.980769
40 BGC GAL SIA NGA GAL 0.632479 1
41 GAL NGA GAL BGC SIA 0.632479 1
42 SIA GAL BGC NGA GAL 0.632479 1
43 GAL NGA SIA GAL BGC 0.632479 1
44 SIA SIA GAL 0.628571 0.981132
45 SLT 0.628571 0.942308
46 SIA GAL 0.622449 0.924528
47 NGC MBG 0.62 0.907407
48 SIA GAL NGA 0.59633 1
49 BGC GAL SIA NGA 0.576271 1
50 GAL BGC SIA NGA 0.576271 1
51 SIA GAL BGC NGA 0.576271 1
52 SIA NAG GAL GAL 0.560345 0.981132
53 BGC GAL CEQ SLB NGA GAL SIA SIA 0.550725 0.83871
54 SIA NAG GAL 0.54386 0.945455
55 NAG GAL SIA 0.535088 0.981132
56 SIA GAL BGC 16C 0.532847 0.83871
57 GAL TNR SIA 0.529412 0.945455
58 BGC 18C GAL SIA 0.52518 0.83871
59 SIA GAL SIA BGC NGA 0.515152 0.981132
60 SIA GAL SIA GLC NGA 0.515152 0.981132
61 SIA GAL NAG GAL BGC 0.507812 0.981132
62 SIA GAL NAG GAL GLC 0.507812 0.981132
63 BGC GAL NAG SIA GAL 0.507812 0.981132
64 GAL NAG SIA GAL 0.504065 0.981132
65 4U1 0.483051 0.962264
66 A2G GAL 0.478261 0.865385
67 GAL NGA 0.478261 0.865385
68 GAL A2G 0.478261 0.865385
69 4U0 0.474576 0.924528
70 GC4 NAG 0.46 0.903846
71 BGC 18C GAL NGA SIA GAL 0.458599 0.83871
72 MNA 0.452632 0.851852
73 SIA GAL SIA BGC NGA CEQ 0.44898 0.8
74 NAG BDP 0.44898 0.903846
75 SIA SIA 0.444444 0.962264
76 SLB SIA 0.444444 0.962264
77 SIA NAG 0.441441 0.910714
78 SLB SIA SIA 0.440367 0.962264
79 SIA SIA SIA SIA SIA SIA SIA 0.440367 0.962264
80 SIA SIA SIA 0.433628 0.962264
81 NAG A2G 0.418367 0.923077
82 NAG NGA 0.418367 0.923077
83 SIA WIA 0.415929 0.894737
84 6PZ BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.405594 0.962963
85 NAG BDP NAG BDP NAG BDP NAG 0.4 0.961538
86 UCD 0.4 0.851852
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2X61; Ligand: CH; Similar sites found with APoc: 62
This union binding pocket(no: 1) in the query (biounit: 2x61.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1UI0 URA None
2 6BQK Z1E 0.913242
3 5MB4 NAG 1.93798
4 4HA6 FAD 1.93798
5 4OWK NGA 2.17391
6 1R6D NAD 2.32558
7 1R6D DAU 2.32558
8 2WZF BGC 2.32558
9 1RTF BEN 2.38095
10 1KOL NAD 2.51256
11 2BDG PBZ 2.69058
12 4UP4 GAL NAG 2.71318
13 5KJW 53C 2.71318
14 1PIE GLA 2.71318
15 1LVW TYD 2.71318
16 3HQP OXL 2.71318
17 4UP3 FAD 3.10078
18 5JIB OIA 3.10078
19 4DBH OXL 3.48837
20 1GPE FAD 3.48837
21 4LZB URA 3.48837
22 2O66 FLC 3.7037
23 5KOD IAC 3.87597
24 1F20 NAP 3.87597
25 4CT7 TRP 3.87597
26 5LV1 78T 3.87597
27 4L80 OXL 3.87597
28 1A0J BEN 4.03587
29 6B74 BEN 4.11523
30 2JFV FLC 4.26357
31 5OC1 FAD 4.26357
32 1WD4 AHR 4.26357
33 5IN3 G1P 4.26357
34 1NXJ GLV 4.37158
35 6BA2 7KM 4.65116
36 5TCI MLI 4.65116
37 1VBO MAN MAN MAN 4.69799
38 6BYF CIT 4.70588
39 2VVL FAD 5.03876
40 2VVM FAD 5.03876
41 3ITJ CIT 5.42636
42 1PA9 CSN 5.42636
43 3ITJ FAD 5.42636
44 6F97 FAD 5.42636
45 1HSL HIS 5.46218
46 4X1Z FUC GAL NDG 6.20155
47 4B63 NAP 6.20155
48 6FOG OXL 6.25
49 6CI9 F3V 7.36434
50 5TP0 BRN 8.03571
51 5X2N ALA 8.44444
52 1F76 ORO 8.52713
53 1HXD BTN 8.52713
54 2AJ4 GLA 9.30233
55 3KDM TES 10.6667
56 6FX2 FUC C4W NAG BMA MAN NAG GAL 13.9535
57 4CCO OGA 15
58 5LXT GTP 16.7832
59 3KIH GDL 22.6804
60 3QDL FMN 24.7619
61 5BO9 CSF 27.5194
62 5BO9 SIA GAL NGS 27.5194
Pocket No.: 2; Query (leader) PDB : 2X61; Ligand: CH; 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: 2x61.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2X61; Ligand: CH; 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: 2x61.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2X61; Ligand: CH; 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: 2x61.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2X61; Ligand: NGA GAL SIA; Similar sites found with APoc: 50
This union binding pocket(no: 5) in the query (biounit: 2x61.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 1UI0 URA None
2 1C3X 8IG 1.55039
3 3HP8 SUC 1.81818
4 3ZVS MLI 1.875
5 5MB4 NAG 1.93798
6 5MB4 NDG 1.93798
7 6E0D XXX 2.12766
8 5KJW 53C 2.71318
9 4UP4 GAL NAG 2.71318
10 5A1S FLC 2.71318
11 1LVW TYD 2.71318
12 3LTW HLZ 2.71318
13 2AJH MET 3.06122
14 2J0B UDP 3.10078
15 4TQK NAG 3.48837
16 4LZB URA 3.48837
17 1ONX ASP 3.48837
18 2O66 FLC 3.7037
19 1EXF GLY 3.71901
20 5M8T 0TR 3.87597
21 5LV1 78T 3.87597
22 3LL5 IP8 4.01606
23 1A0J BEN 4.03587
24 2HHP FLC 4.26357
25 3T01 PPF 4.65116
26 1VBO MAN MAN MAN 4.69799
27 6BYF CIT 4.70588
28 4FGC PQ0 4.84848
29 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 5.03876
30 4FMS BDP 5.03876
31 3ITJ CIT 5.42636
32 1HSL HIS 5.46218
33 3E5P PPI 5.81395
34 4JMU 1ML 6.25
35 6FOG OXL 6.25
36 6CI9 F3V 7.36434
37 5VLQ ANP 7.36434
38 6F5W KG1 7.36434
39 5X2N ALA 8.44444
40 1HXD BTN 8.52713
41 2XI7 XI7 9.23913
42 1U6R IOM 10.0775
43 1TV5 ORO 10.0775
44 3KDM TES 10.6667
45 1VRP IOM 11.2403
46 6FX2 FUC C4W NAG BMA MAN NAG GAL 13.9535
47 3B6R CRN 14.3411
48 4C2W ANP 25
49 5BO9 CSF 27.5194
50 5BO9 SIA GAL NGS 27.5194
Pocket No.: 6; Query (leader) PDB : 2X61; Ligand: CH; Similar sites found with APoc: 63
This union binding pocket(no: 6) in the query (biounit: 2x61.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3U7S 017 None
2 1C3X 8IG 1.55039
3 2PEZ DAT 1.67598
4 2PEZ GGZ 1.67598
5 3HP8 SUC 1.81818
6 1LVL FAD 2.32558
7 5KMS FAD 2.32558
8 2IRY DGT 2.32558
9 4ITU 1HS 2.60223
10 4ITU NAI 2.60223
11 4DQ2 BTX 2.71318
12 5A1S FLC 2.71318
13 1I7E IBS 2.71318
14 1U3U BNF 2.71318
15 1U3U NAD 2.71318
16 3LTW HLZ 2.71318
17 4Z87 5GP 3.10078
18 2NVA PL2 3.10078
19 5AA4 6X4 3.10078
20 1N62 FAD 3.10078
21 2Q6B HR2 3.48837
22 4TQK NAG 3.48837
23 1DJN ADP 3.48837
24 1XG5 NAP 3.48837
25 3A06 FOM 3.87597
26 2P3V SRT 3.90625
27 4ZSY RW2 4.26357
28 3GF4 FAD 4.26357
29 4Z24 FAD 4.26357
30 3GRU AMP 4.40678
31 3AB1 FAD 4.65116
32 1VBO MAN 4.69799
33 3HDY GDU 5.03876
34 3Q9T FAY 5.03876
35 1RPN NDP 5.03876
36 4A2B AGS 5.42636
37 4A0S NAP 5.42636
38 5JWC FAD 6.20155
39 2DXU BT5 6.38298
40 1WPY BTN 6.38298
41 4YSX MLI 6.97674
42 2X6T NAP 6.97674
43 3EFS BTN 7.29614
44 6CI9 NAP 7.36434
45 4URF NAD 7.66129
46 5A5W GUO 7.75194
47 6H3O FAD 7.75194
48 5ITZ GTP 7.87402
49 3IHG FAD 8.13953
50 5BUK FAD 8.13953
51 5HSA FAS 8.52713
52 6C0T EE4 9.30233
53 1L3I SAH 10.4167
54 6AMI TRP 10.8527
55 5EOU ATP 12.4031
56 2WCI GSH 12.5926
57 5G3U ITW 13.1783
58 5G3U FDA 13.1783
59 1TIQ COA 16.1111
60 5GK9 ACO 18
61 4C2W ANP 25
62 4A2A ATP 31.25
63 4A62 ANP 35.2941
Pocket No.: 7; Query (leader) PDB : 2X61; Ligand: CH; 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: 2x61.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2X61; Ligand: CH; 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: 2x61.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2X61; Ligand: CH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 2x61.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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