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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 269 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: 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 : 4V3C; Ligand: C; Similar sites found with APoc: 111
This union binding pocket(no: 1) in the query (biounit: 4v3c.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2EG5 SAH 1.07527
2 2Z9I GLY ALA THR VAL 1.23457
3 6EJI UD2 1.34048
4 4JNA FAD 1.47059
5 3RHJ NAP 1.54639
6 2Y5D NAP 1.54639
7 1WD4 AHR 1.80412
8 6C2Z P1T 1.80412
9 2EFX NFA 1.92837
10 1W3T 3GR 2.04082
11 4CNK MEU 2.06186
12 5DBV COA 2.06186
13 5L2M 6ZY 2.06186
14 4CNK FAD 2.06186
15 1RZM E4P 2.07101
16 2YK7 CSF 2.14724
17 3VC1 GST 2.24359
18 3W68 PBU 2.25564
19 3COW 52H 2.32558
20 1O44 852 2.77778
21 3KLL MAL 2.79115
22 4PZ2 NAD 2.83505
23 4M26 AKG 3.02198
24 3X01 AMP 3.09278
25 1DMR PGD 3.09278
26 5WXU FLC 3.09278
27 1RL4 BRR 3.19149
28 5T63 ALA ALA ALA ALA 3.26975
29 1H0H MGD 3.27103
30 4TQK NAG 3.35052
31 3B2Q AES 3.35052
32 1SQL GUN 3.42466
33 3GXO SAH 3.52304
34 3GWZ SAH 3.52304
35 6E8I PTR 3.5503
36 2GL0 ADN 3.59281
37 5N5S NAP 3.60825
38 3LDW ZOL 3.60825
39 3TY3 GGG 3.82514
40 4JSR 1NQ 3.85965
41 2WOX NDP 3.86598
42 3JZ4 NAP 3.86598
43 2WME NAP 3.86598
44 2IMP NAI 3.86598
45 4LHD GLY 3.86598
46 5GWX SAR 3.87324
47 5GWX SAM 3.87324
48 4BWL MN9 3.94737
49 2WPB ZZI 3.94737
50 5L13 6ZE 4.12371
51 4PXL NAD 4.12371
52 6E1Q CFA 4.12371
53 1D4D SIN 4.12371
54 2F5X ASP 4.16667
55 2XOC ADP 4.21456
56 2Z49 AMG 4.38144
57 2Z48 NGA 4.38144
58 3AB4 LYS 4.63918
59 3VZ3 NAP 4.63918
60 3AB4 THR 4.63918
61 1ZX5 LFR 4.66667
62 5MB4 NAG 4.89691
63 2XIQ MLC 4.89691
64 4D57 ARG AMP 4.89691
65 1REQ DCA 4.89691
66 2QE0 NAP 5.15464
67 4UP4 GAL NAG 5.15464
68 1VL1 CIT 5.17241
69 5WBF LAC 5.18518
70 5UCD NAP 5.41237
71 5XHA FRU 5.6701
72 1UPR 4IP 5.69106
73 1JQD SAH 5.82192
74 5EEH SAH 5.85106
75 5EEH P9P 5.85106
76 1UO4 PIH 5.88235
77 4A91 GLU 6.04027
78 6BJO DUY 6.4
79 1KY8 NAP 6.70103
80 2BJK NAD 6.70103
81 3WLV AZA 6.73077
82 1V7Z CRN 6.92308
83 5E1M SAH 7.05394
84 5E1M PRO PRO LYS ARG ILE ALA 7.05394
85 1O9J NAD 7.2165
86 4I3V NAD 7.37705
87 5ICE 2H4 7.38636
88 1T90 NAD 7.47423
89 3A76 SPD 7.95455
90 6B5G CQY 7.98969
91 6B5G NAD 7.98969
92 4I9B NAD 8.24742
93 4A0M NAD 8.24742
94 2UYQ SAM 8.3871
95 1NBU PH2 8.40336
96 4I8P NAD 8.50515
97 3W6G FLC 8.7963
98 2PYU IMP 9.13242
99 5HGZ MLA 9.46502
100 4X60 SFG 10.0515
101 4X60 3XV 10.0515
102 1EU1 MGD 10.3093
103 4D42 NAP 10.6383
104 4D42 W0I 10.6383
105 3I53 SAH 10.8434
106 1UP7 NAD 11.3402
107 1NME 159 11.6438
108 5A9A UTP 11.9342
109 1DCP HBI 16.3462
110 2D3Y DU 19.1781
111 2ZWI C5P 48.2574
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