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 236 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 211 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 166 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: 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 : 4O6M; Ligand: C5P; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 4o6m.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2RBK VN4 0.02493 0.4007 1.14943
2 2HHP FLC 0.01204 0.42545 1.6129
3 2UUU FAD 0.01775 0.42073 1.6129
4 2UUU PL3 0.01775 0.42073 1.6129
5 3EZ2 ADP 0.01551 0.4049 1.6129
6 2Z48 NGA 0.002295 0.4407 1.88172
7 2Z49 AMG 0.001734 0.43844 1.88172
8 3A1I UNU 0.004395 0.42711 1.88172
9 5AZC PGT 0.00952 0.44725 2
10 4FC7 NAP 0.00493 0.43966 2.16606
11 4FC7 COA 0.00493 0.43966 2.16606
12 3B6C SDN 0.003756 0.44053 2.5641
13 4RW3 SHV 0.006581 0.43022 2.98013
14 2GMV PEP 0.01468 0.41133 3.22581
15 2Q2Y ADP 0.0368 0.41544 4.08719
16 2Q2Y MKR 0.0368 0.41544 4.08719
17 4OAS 2SW 0.003136 0.42503 4.16667
18 4LWU 20U 0.002494 0.42957 4.70588
19 2Z9I GLY ALA THR VAL 0.01096 0.42106 5.24691
20 4LH7 NMN 0.02531 0.40006 5.88235
21 1N62 FAD 0.01849 0.40829 6.0241
22 4YSX E23 0.01112 0.41666 7.05128
23 3GDN HBX 0.04442 0.40017 7.7957
24 3GDN FAD 0.03365 0.40017 7.7957
25 1U1J MET 0.01286 0.40418 8.06452
26 4L6H HCS 0.006447 0.43078 8.33333
27 1M2Z BOG 0.00562 0.44111 9.33852
28 4LO2 GAL BGC 0.01096 0.404 12.2449
29 1LNX URI 0.00961 0.42283 28.3951
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