Receptor
PDB id Resolution Class Description Source Keywords
1N1D 2 Å EC: 2.7.7.39 GLYCEROL-3-PHOSPHATE CYTIDYLYLTRANSFERASE COMPLEXED WITH CDP-GLYCEROL BACILLUS SUBTILIS ALPHA/BETA FOLD CYTIDYLYLTRANSFERASE NUCLEOTIDYLTRANSFERASE NEGATIVE COOPERATIVITY CDP-GLYCERO
Ref.: GLYCEROL-3-PHOSPHATE CYTIDYLYLTRANSFERASE. STRUCTURAL CHANGES INDUCED BY BINDING OF CDP-GLYCEROL AND THE ROLE OF LYSINE RESIDUES IN CATALYSIS J.BIOL.CHEM. V. 278 51863 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2G A:130;
B:230;
C:330;
D:430;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
477.255 C12 H21 N3 O13 P2 C1=CN...
SO4 A:701;
B:705;
D:702;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N1D 2 Å EC: 2.7.7.39 GLYCEROL-3-PHOSPHATE CYTIDYLYLTRANSFERASE COMPLEXED WITH CDP-GLYCEROL BACILLUS SUBTILIS ALPHA/BETA FOLD CYTIDYLYLTRANSFERASE NUCLEOTIDYLTRANSFERASE NEGATIVE COOPERATIVITY CDP-GLYCERO
Ref.: GLYCEROL-3-PHOSPHATE CYTIDYLYLTRANSFERASE. STRUCTURAL CHANGES INDUCED BY BINDING OF CDP-GLYCEROL AND THE ROLE OF LYSINE RESIDUES IN CATALYSIS J.BIOL.CHEM. V. 278 51863 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1N1D - C2G C12 H21 N3 O13 P2 C1=CN(C(=O....
2 1COZ - CTP C9 H16 N3 O14 P3 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 1 families.
1 1N1D - C2G C12 H21 N3 O13 P2 C1=CN(C(=O....
2 1COZ - CTP C9 H16 N3 O14 P3 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 1 families.
1 1N1D - C2G C12 H21 N3 O13 P2 C1=CN(C(=O....
2 1COZ - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C2G; Similar ligands found: 65
No: Ligand ECFP6 Tc MDL keys Tc
1 C2G 1 1
2 CDM 0.795181 0.933333
3 CDP 0.74026 0.957747
4 CTP 0.734177 0.957747
5 HF4 0.734177 0.957747
6 7XL 0.698795 0.985915
7 0RC 0.678571 0.958904
8 C 0.662338 0.943662
9 CAR 0.662338 0.943662
10 C5P 0.662338 0.943662
11 C5G 0.648352 0.958333
12 CDC 0.644444 0.817073
13 CXY 0.623656 0.958333
14 2TM 0.616279 0.945205
15 CDP MG 0.614458 0.929577
16 1AA 0.59 0.894737
17 CDP RB0 0.583333 0.958333
18 A7R 0.578431 0.918919
19 AR3 0.552632 0.871429
20 CTN 0.552632 0.871429
21 2AA 0.535714 0.721649
22 MCN 0.535714 0.809524
23 PMT 0.53211 0.8625
24 FN5 0.531532 0.909091
25 91P 0.531532 0.819277
26 I5A 0.525641 0.805556
27 FZQ 0.521277 0.831325
28 NCC 0.517544 0.958904
29 CSF 0.513043 0.909091
30 PCD 0.512605 0.772727
31 C3P 0.494118 0.929577
32 CSQ 0.485714 0.918919
33 CSV 0.485714 0.918919
34 HQ5 0.484848 0.770115
35 GPC 0.478992 0.809524
36 C2P 0.476744 0.943662
37 16B 0.460674 0.88
38 DKZ 0.458824 0.76
39 C5P SIA 0.458333 0.932432
40 G G 6MZ C 0.457627 0.82716
41 YSC 0.45283 0.77907
42 UTP 0.451613 0.901408
43 UDP 0.450549 0.901408
44 DCP 0.447917 0.891892
45 U5F 0.446809 0.901408
46 GTF 0.438776 0.866667
47 YYY 0.43617 0.891892
48 UDH 0.435644 0.881579
49 UPP 0.435644 0.876712
50 G C 0.429752 0.82716
51 5HM 0.423913 0.945205
52 UNP 0.42268 0.876712
53 GCQ 0.42268 0.866667
54 UFM 0.417476 0.902778
55 GDU 0.417476 0.902778
56 UPG 0.417476 0.902778
57 AWU 0.413462 0.876712
58 DCT 0.408163 0.866667
59 U2F 0.40566 0.855263
60 UFG 0.40566 0.855263
61 UPF 0.40566 0.855263
62 660 0.403846 0.916667
63 URM 0.403846 0.916667
64 TKW 0.402174 0.930556
65 UPU 0.4 0.901408
Similar Ligands (3D)
Ligand no: 1; Ligand: C2G; Similar ligands found: 3
No: Ligand Similarity coefficient
1 L3U 0.8976
2 YSU 0.8644
3 LSS 0.8575
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N1D; Ligand: C2G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1n1d.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1N1D; Ligand: C2G; 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: 1n1d.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1N1D; Ligand: C2G; 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: 1n1d.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1N1D; Ligand: C2G; 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: 1n1d.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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