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
Ligand no: 1; Ligand: C2G; Similar ligands found: 54
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 7XL 0.698795 0.985915
6 C5P 0.662338 0.943662
7 CAR 0.662338 0.943662
8 C 0.662338 0.943662
9 C5G 0.648352 0.958333
10 CDC 0.644444 0.817073
11 CXY 0.623656 0.958333
12 CDP MG 0.607143 0.891892
13 1AA 0.59 0.894737
14 CTN 0.552632 0.871429
15 AR3 0.552632 0.871429
16 MCN 0.535714 0.809524
17 2AA 0.535714 0.721649
18 PMT 0.53211 0.8625
19 FN5 0.531532 0.909091
20 91P 0.531532 0.819277
21 C C 0.526316 0.916667
22 I5A 0.525641 0.805556
23 CSF 0.513043 0.909091
24 PCD 0.512605 0.772727
25 C3P 0.494118 0.929577
26 CSV 0.485714 0.918919
27 CSQ 0.485714 0.918919
28 GPC 0.478992 0.809524
29 C2P 0.476744 0.943662
30 16B 0.460674 0.88
31 DKZ 0.458824 0.76
32 C5P SIA 0.458333 0.932432
33 UTP 0.451613 0.901408
34 UDP 0.450549 0.901408
35 DCP 0.447917 0.891892
36 YYY 0.43617 0.891892
37 UDH 0.435644 0.881579
38 UPP 0.435644 0.876712
39 G C 0.429752 0.82716
40 5HM 0.423913 0.945205
41 GCQ 0.42268 0.866667
42 UNP 0.42268 0.876712
43 GDU 0.417476 0.902778
44 UFM 0.417476 0.902778
45 UPG 0.417476 0.902778
46 GUD 0.417476 0.902778
47 U A C C 0.416 0.835443
48 UFG 0.40566 0.855263
49 UPF 0.40566 0.855263
50 U2F 0.40566 0.855263
51 660 0.403846 0.916667
52 URM 0.403846 0.916667
53 TKW 0.402174 0.930556
54 UPU 0.4 0.901408
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N1D; Ligand: C2G; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 1n1d.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1R6T TYM 0.001098 0.44165 3.87597
2 2PID YSA 0.0004075 0.4466 4.65116
3 2X1L ADN 0.002258 0.44281 6.20155
4 4J75 TYM 0.0007873 0.43663 6.20155
5 3C8Z 5CA 0.0007623 0.41936 6.20155
6 1PFY MSP 0.0005487 0.43793 8.52713
7 2H29 DND 0.00001209 0.51758 10.0775
8 3ZIU LSS 0.001581 0.41475 10.0775
9 1F9A ATP 0.0003733 0.42905 14.7287
10 3UC5 ATP 0.0002894 0.41913 15.5039
11 1YUM NCN 0.001828 0.40554 16.2791
12 3COW 52H 0.003558 0.42834 17.0543
13 2V0C LEU LMS 0.0003548 0.44091 17.8295
14 1QJC PNS 0.000528 0.45244 19.3798
15 3K9W 4PS 0.0006462 0.44011 19.3798
16 1KQN NAD 0.00001094 0.51938 20.155
17 5LLT DND 0.000018 0.50873 20.9302
18 1K4M NAD 0.00002765 0.49385 20.9302
19 2QTR NXX 0.0000552 0.49336 21.7054
20 1NUS NMN 0.0000385 0.51324 23.2558
21 1NUS APC 0.0000476 0.50436 23.2558
22 4NAT ADP 0.001013 0.47546 25.5814
23 4NAT 2W5 0.0006435 0.45264 25.5814
24 1R6U TYM 0.0005972 0.43645 25.5814
25 3ND6 ATP 0.0008145 0.4419 27.1318
26 1O6B ADP 0.00002993 0.42469 29.4574
27 1V47 ADX 0.0002772 0.4321 34.8837
Pocket No.: 2; Query (leader) PDB : 1N1D; Ligand: C2G; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1N1D; Ligand: C2G; Similar sites found: 6
This union binding pocket(no: 3) in the query (biounit: 1n1d.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3VV5 SLZ 0.008277 0.42865 5.42636
2 1J09 GLU 0.0006872 0.40301 7.75194
3 3AFH GSU 0.0003591 0.40289 7.75194
4 1J09 ATP 0.0007266 0.40238 7.75194
5 3KFL ME8 0.00102 0.4174 10.0775
6 2X3F APC 0.0001007 0.46133 10.8527
Pocket No.: 4; Query (leader) PDB : 1N1D; Ligand: C2G; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback