Receptor
PDB id Resolution Class Description Source Keywords
4V3C 1.84 Å EC: 2.-.-.- THE STRUCTURE OF ALPHA2,3-SIALYLTRANSFERASE VARIANT 2 FROM P DAGMATIS IN COMPLEX WITH THE DONOR PRODUCT CMP PASTEURELLA DAGMATIS TRANSFERASE
Ref.: COMPLETE SWITCH FROM ALPHA2,3- TO ALPHA2,6-REGIOSEL IN PASTEURELLA DAGMATIS BETA-D-GALACTOSIDE SIALYLTR BY ACTIVE-SITE REDESIGN CHEM.COMMUN.(CAMB.) V. 51 3083 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C A:1386;
Valid;
none;
submit data
323.197 C9 H14 N3 O8 P C1=CN...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4V3C 1.84 Å EC: 2.-.-.- THE STRUCTURE OF ALPHA2,3-SIALYLTRANSFERASE VARIANT 2 FROM P DAGMATIS IN COMPLEX WITH THE DONOR PRODUCT CMP PASTEURELLA DAGMATIS TRANSFERASE
Ref.: COMPLETE SWITCH FROM ALPHA2,3- TO ALPHA2,6-REGIOSEL IN PASTEURELLA DAGMATIS BETA-D-GALACTOSIDE SIALYLTR BY ACTIVE-SITE REDESIGN CHEM.COMMUN.(CAMB.) V. 51 3083 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 4V3B - C C9 H14 N3 O8 P C1=CN(C(=O....
2 4V3C - C C9 H14 N3 O8 P C1=CN(C(=O....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2IHK Ki = 10.2 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
2 2EX1 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
3 3S44 - FN5 C19 H30 F N4 O14 P CC(=O)N[C@....
4 2C84 - C C9 H14 N3 O8 P C1=CN(C(=O....
5 2ILV - LBT C12 H22 O11 C([C@@H]1[....
6 2IY8 - LAT C12 H22 O11 C([C@@H]1[....
7 2IHJ Ki = 25.7 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
8 2IHZ Ki = 27.5 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
9 2IY7 - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
10 4V3B - C C9 H14 N3 O8 P C1=CN(C(=O....
11 4V3C - C C9 H14 N3 O8 P C1=CN(C(=O....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2IHK Ki = 10.2 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
2 2EX1 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
3 3S44 - FN5 C19 H30 F N4 O14 P CC(=O)N[C@....
4 2C84 - C C9 H14 N3 O8 P C1=CN(C(=O....
5 2ILV - LBT C12 H22 O11 C([C@@H]1[....
6 2IY8 - LAT C12 H22 O11 C([C@@H]1[....
7 2IHJ Ki = 25.7 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
8 2IHZ Ki = 27.5 uM CSF C20 H30 F N4 O16 P CC(=O)N[C@....
9 2IY7 - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
10 4V3B - C C9 H14 N3 O8 P C1=CN(C(=O....
11 4V3C - C C9 H14 N3 O8 P C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C; 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 : 4V3C; Ligand: C; Similar sites found: 35
This union binding pocket(no: 1) in the query (biounit: 4v3c.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2EG5 SAH 0.006663 0.408 1.07527
2 2Z9I GLY ALA THR VAL 0.0101 0.41228 1.23457
3 1W3T 3GR 0.0162 0.40832 2.04082
4 4CNK FAD 0.02256 0.41002 2.06186
5 3W68 PBU 0.01478 0.41352 2.25564
6 4M26 AKG 0.01055 0.41806 3.02198
7 3X01 AMP 0.007746 0.42371 3.09278
8 3B2Q AES 0.02704 0.40122 3.35052
9 1SQL GUN 0.008765 0.4273 3.42466
10 3GXO SAH 0.009574 0.40084 3.52304
11 3GWZ SAH 0.009853 0.40027 3.52304
12 2GL0 ADN 0.006735 0.42563 3.59281
13 3TY3 GGG 0.01031 0.4181 3.82514
14 2WOX NDP 0.003535 0.44192 3.86598
15 2WME NAP 0.004663 0.40028 3.86598
16 4BWL MN9 0.01606 0.40741 3.94737
17 2WPB ZZI 0.01998 0.40179 3.94737
18 1D4D SIN 0.0187 0.40324 4.12371
19 2F5X ASP 0.004183 0.43604 4.16667
20 3AB4 LYS 0.007935 0.41724 4.63918
21 1ZX5 LFR 0.01219 0.41893 4.66667
22 1VL1 CIT 0.01467 0.41232 5.17241
23 1UPR 4IP 0.01026 0.43036 5.69106
24 4A91 GLU 0.004712 0.43087 6.04027
25 1V7Z CRN 0.007019 0.4153 6.92308
26 3K8L CEY 0.007693 0.42645 6.95876
27 1T90 NAD 0.00657 0.42542 7.47423
28 2UYQ SAM 0.007346 0.4256 8.3871
29 1NBU PH2 0.005522 0.41587 8.40336
30 4I8P NAD 0.0146 0.41127 8.50515
31 3W6G FLC 0.02119 0.40245 8.7963
32 1UP7 NAD 0.01178 0.40678 11.3402
33 1DCP HBI 0.002751 0.43704 16.3462
34 2D3Y DU 0.01043 0.40883 19.1781
35 2ZWI C5P 0.00000000004785 0.80407 48.2574
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