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Receptor
PDB id Resolution Class Description Source Keywords
4O6M 1.9 Å EC: 2.-.-.- STRUCTURE OF AF2299, A CDP-ALCOHOL PHOSPHOTRANSFERASE (CMP-B ARCHAEOGLOBUS FULGIDUS CDP-ALCOHOL PHOSPHOTRANSFERASE MEMBRANE PROTEIN STRUCTURALGENOMICS PSI-BIOLOGY NEW YORK CONSORTIUM ON MEMBRANE PROTSTRUCTURE NYCOMPS TRANSFERASE
Ref.: STRUCTURAL BASIS FOR CATALYSIS IN A CDP-ALCOHOL PHOSPHOTRANSFERASE. NAT COMMUN V. 5 4068 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:420;
A:413;
A:410;
A:412;
B:421;
B:419;
A:411;
B:418;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
MPG B:414;
B:402;
A:408;
B:406;
B:403;
A:403;
B:413;
B:415;
B:416;
A:409;
B:408;
A:406;
B:410;
B:412;
B:411;
B:405;
A:404;
B:409;
B:404;
B:407;
B:417;
A:402;
A:405;
A:407;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
356.54 C21 H40 O4 CCCCC...
C5P B:422;
 Valid;
 none;
 submit data
323.197 C9 H14 N3 O8 P C1=CN...
CA A:401;
B:401;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4O6M 1.9 Å EC: 2.-.-.- STRUCTURE OF AF2299, A CDP-ALCOHOL PHOSPHOTRANSFERASE (CMP-B ARCHAEOGLOBUS FULGIDUS CDP-ALCOHOL PHOSPHOTRANSFERASE MEMBRANE PROTEIN STRUCTURALGENOMICS PSI-BIOLOGY NEW YORK CONSORTIUM ON MEMBRANE PROTSTRUCTURE NYCOMPS TRANSFERASE
Ref.: STRUCTURAL BASIS FOR CATALYSIS IN A CDP-ALCOHOL PHOSPHOTRANSFERASE. NAT COMMUN V. 5 4068 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 4O6M - C5P C9 H14 N3 O8 P C1=CN(C(=O....
2 4O6N - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 4O6M - C5P C9 H14 N3 O8 P C1=CN(C(=O....
2 4O6N - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 4O6M - C5P C9 H14 N3 O8 P C1=CN(C(=O....
2 4O6N - CDP C9 H15 N3 O11 P2 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 : 4O6M; Ligand: C5P; Similar sites found with APoc: 87
This union binding pocket(no: 1) in the query (biounit: 4o6m.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2RBK VN4 1.14943
2 2HHP FLC 1.6129
3 2UUU FAD 1.6129
4 2UUU PL3 1.6129
5 5AE2 FYC 1.6129
6 5AE2 FAD 1.6129
7 3EZ2 ADP 1.6129
8 3E70 GDP 1.82927
9 2Z48 NGA 1.88172
10 2Z49 AMG 1.88172
11 2Z48 A2G 1.88172
12 3A1I UNU 1.88172
13 4P8K 38C 1.88172
14 4P8K FAD 1.88172
15 5AZC PGT 2
16 4KCF AKM 2.15054
17 4FC7 NAP 2.16606
18 4FC7 COA 2.16606
19 3B6C SDN 2.5641
20 4AUT FAD 2.5641
21 6BMS POV 2.6393
22 4ZBR DIF 2.95699
23 4ZBR NPS 2.95699
24 4RW3 SHV 2.98013
25 4C3Y FAD 3.01887
26 2D3Y DU 3.19635
27 2GMV PEP 3.22581
28 3VSS FRU 3.22581
29 4HBM 0Y7 3.33333
30 4PVV HO4 3.39506
31 1F0X FAD 3.49462
32 6H3O FAD 3.49462
33 4WT2 3UD 3.80952
34 2I0K FAD 4.03226
35 3X01 AMP 4.03226
36 2Q2Y ADP 4.08719
37 2Q2Y MKR 4.08719
38 4OAS 2SW 4.16667
39 5BSH PRO 4.33213
40 3AB4 THR 4.49438
41 4LWU 20U 4.70588
42 6BR8 6OU 4.7619
43 3KJS DQ1 4.79846
44 5LX9 OLB 4.83871
45 4A05 CBI 4.94506
46 1RM6 FAD 5.10753
47 2Z9I GLY ALA THR VAL 5.24691
48 1T3Q FAD 5.35714
49 2GWH PCI 5.36913
50 4AVV CD 5.39216
51 4AVV GHE 5.39216
52 4UMX VVS 5.64516
53 3U7Q HCA 5.64516
54 1L7N AF3 5.6872
55 1L7N ALF 5.6872
56 4LH7 NMN 5.88235
57 4YSW FAD 5.91398
58 4YSW NAI 5.91398
59 3KP6 SAL 5.96026
60 2J5V PCA 5.99455
61 1N62 FAD 6.0241
62 6FFI D8B 6.45161
63 4NTO 1PW 6.76329
64 4YSX E23 7.05128
65 5LWY OLB 7.56302
66 5TVI O8N 7.6087
67 3GDN FAD 7.7957
68 3GDN HBX 7.7957
69 4OIV XX9 7.9646
70 2WOR 2AN 8
71 1U1J MET 8.06452
72 5IXB LGA 9.25926
73 2W9S TOP 9.31677
74 1M2Z BOG 9.33852
75 4ARE FLC 9.94624
76 4OGQ 7PH 10.0559
77 3GUZ PAF 10.7955
78 4EHQ GBL 10.8108
79 1E8G FCR 11.5591
80 1E8G FAD 11.5591
81 4LO2 GAL BGC 12.2449
82 1T9D FAD 13.4409
83 1T9D PYD 13.4409
84 1T9D P25 13.4409
85 1T9D 1MM 13.4409
86 3TD3 GLY 15.4472
87 1LNX URI 28.3951
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