Receptor
PDB id Resolution Class Description Source Keywords
3HL4 2.2 Å EC: 2.7.7.15 CRYSTAL STRUCTURE OF A MAMMALIAN CTP:PHOSPHOCHOLINE CYTIDYLYLTRANSFERASE WITH CDP-CHOLINE RATTUS NORVEGICUS CYTIDYLYLTRANSFERASE ROSSMANN FOLD PHOSPHOLIPID SYNTHESISPHOSPHATIDYLCHOLINE PHOSPHOCHOLINE CTP CDP-CHOLINE AMPHPROTEIN LIPID METABOLISM NUCLEOTIDYLTRANSFERASE PHOSPHOPTRANSFERASE
Ref.: CRYSTAL STRUCTURE OF A MAMMALIAN CTP: PHOSPHOCHOLIN CYTIDYLYLTRANSFERASE CATALYTIC DOMAIN REVEALS NOVEL SITE RESIDUES WITHIN A HIGHLY CONSERVED NUCLEOTIDYL-TRANSFERASE FOLD J.BIOL.CHEM. V. 284 33535 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CDC A:237;
B:237;
Valid;
Valid;
none;
none;
submit data
488.324 C14 H26 N4 O11 P2 C[N+]...
FMT A:239;
A:240;
A:241;
A:242;
B:238;
B:239;
B:240;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
GOL A:238;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HL4 2.2 Å EC: 2.7.7.15 CRYSTAL STRUCTURE OF A MAMMALIAN CTP:PHOSPHOCHOLINE CYTIDYLYLTRANSFERASE WITH CDP-CHOLINE RATTUS NORVEGICUS CYTIDYLYLTRANSFERASE ROSSMANN FOLD PHOSPHOLIPID SYNTHESISPHOSPHATIDYLCHOLINE PHOSPHOCHOLINE CTP CDP-CHOLINE AMPHPROTEIN LIPID METABOLISM NUCLEOTIDYLTRANSFERASE PHOSPHOPTRANSFERASE
Ref.: CRYSTAL STRUCTURE OF A MAMMALIAN CTP: PHOSPHOCHOLIN CYTIDYLYLTRANSFERASE CATALYTIC DOMAIN REVEALS NOVEL SITE RESIDUES WITHIN A HIGHLY CONSERVED NUCLEOTIDYL-TRANSFERASE FOLD J.BIOL.CHEM. V. 284 33535 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HL4 - CDC C14 H26 N4 O11 P2 C[N+](C)(C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HL4 - CDC C14 H26 N4 O11 P2 C[N+](C)(C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HL4 - CDC C14 H26 N4 O11 P2 C[N+](C)(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CDC; Similar ligands found: 48
No: Ligand ECFP6 Tc MDL keys Tc
1 CDC 1 1
2 CDP 0.725 0.82716
3 CTP 0.678571 0.82716
4 CDP MG 0.654762 0.817073
5 7XL 0.647727 0.829268
6 C2G 0.644444 0.817073
7 C5P 0.62963 0.8375
8 CAR 0.62963 0.8375
9 C 0.62963 0.8375
10 CDM 0.610526 0.833333
11 C5G 0.587629 0.807229
12 CXY 0.581633 0.807229
13 C C 0.568421 0.8375
14 1AA 0.552381 0.8
15 2AA 0.54386 0.742574
16 MCN 0.517241 0.712766
17 91P 0.513043 0.777778
18 CTN 0.506173 0.728395
19 AR3 0.506173 0.728395
20 I5A 0.5 0.716049
21 PMT 0.474138 0.880952
22 C3P 0.47191 0.802469
23 FN5 0.462185 0.772727
24 PCD 0.460317 0.683673
25 CSV 0.454545 0.797619
26 CSQ 0.454545 0.797619
27 GPC 0.451613 0.712766
28 YYY 0.447917 0.77381
29 CSF 0.447154 0.772727
30 UDP 0.446809 0.777778
31 16B 0.44086 0.785714
32 C2P 0.43956 0.792683
33 G C 0.439024 0.744444
34 U A C C 0.436508 0.770115
35 C5P SIA 0.432 0.809524
36 DCP 0.43 0.77381
37 A G C C 0.426357 0.752809
38 DCP MG 0.421569 0.764706
39 GCQ 0.42 0.752941
40 UDH 0.419048 0.788235
41 G G G C 0.418605 0.755556
42 UTP 0.418367 0.777778
43 DKZ 0.406593 0.639535
44 UNP 0.405941 0.759036
45 UPP 0.40566 0.759036
46 G C C C 0.402985 0.764045
47 UDP UDP 0.402062 0.797468
48 TKW 0.4 0.82716
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HL4; Ligand: CDC; Similar sites found: 30
This union binding pocket(no: 1) in the query (biounit: 3hl4.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NAT 2W5 0.0002782 0.48434 1.875
2 4NAT ADP 0.001318 0.48434 1.875
3 4J75 TYM 0.0002717 0.47177 2.11864
4 3UC5 ATP 0.001503 0.41319 3.18471
5 3ZIU LSS 0.0009118 0.44199 3.38983
6 2FZW NAD 0.02096 0.40434 3.38983
7 2V0C LEU LMS 0.0004347 0.45583 3.81356
8 3ND6 ATP 0.001118 0.45059 4.09357
9 2H29 DND 0.00006788 0.50488 4.2328
10 1PFY MSP 0.0002312 0.46954 4.23729
11 3C8Z 5CA 0.0007233 0.44047 4.23729
12 1K4M NAD 0.00002555 0.51492 4.69484
13 1NUS NMN 0.004343 0.43707 5.50847
14 1NUS APC 0.004614 0.43202 5.50847
15 2X1L ADN 0.02198 0.40094 5.50847
16 2QTR NXX 0.000412 0.47272 5.82011
17 5LLT DND 0.0004353 0.46743 6.10329
18 2X3F APC 0.003627 0.42237 6.35593
19 1R6T TYM 0.0006118 0.46756 6.77966
20 1YUM NCN 0.0007685 0.44138 7.43802
21 1V47 ADX 0.002241 0.41969 7.62712
22 1R6U TYM 0.001215 0.43837 8.05085
23 1QJC PNS 0.0005097 0.46856 8.86076
24 1KQN NAD 0.004433 0.42386 8.8983
25 3K9W 4PS 0.0005497 0.45835 13.369
26 2PID YSA 0.002538 0.42768 13.5593
27 3COW 52H 0.001182 0.46333 14.4068
28 1O6B ADP 0.00006383 0.43831 15.3846
29 3X1M COA 0.02091 0.4178 20.7547
30 1F9A ATP 0.00005167 0.48893 22.0238
Pocket No.: 2; Query (leader) PDB : 3HL4; Ligand: CDC; 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: 3hl4.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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