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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: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 CDC 1 1
2 CDP 0.725 0.82716
3 CTP 0.678571 0.82716
4 HF4 0.678571 0.82716
5 7XL 0.647727 0.829268
6 C2G 0.644444 0.817073
7 CAR 0.62963 0.8375
8 C 0.62963 0.8375
9 C5P 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 C C C C 0.55102 0.82716
16 2AA 0.54386 0.742574
17 MCN 0.517241 0.712766
18 91P 0.513043 0.777778
19 AR3 0.506173 0.728395
20 CTN 0.506173 0.728395
21 I5A 0.5 0.716049
22 PMT 0.474138 0.880952
23 C3P 0.47191 0.802469
24 FN5 0.462185 0.772727
25 PCD 0.460317 0.683673
26 CSV 0.454545 0.797619
27 CSQ 0.454545 0.797619
28 GPC 0.451613 0.712766
29 YYY 0.447917 0.77381
30 CSF 0.447154 0.772727
31 UDP 0.446809 0.777778
32 16B 0.44086 0.785714
33 C2P 0.43956 0.792683
34 G C 0.439024 0.744444
35 U A C C 0.436508 0.770115
36 C5P SIA 0.432 0.809524
37 DCP 0.43 0.77381
38 A G C C 0.426357 0.752809
39 A C A C 0.425197 0.761364
40 GCQ 0.42 0.752941
41 UDH 0.419048 0.788235
42 G G G C 0.418605 0.755556
43 UTP 0.418367 0.777778
44 GTF 0.407767 0.752941
45 DKZ 0.406593 0.639535
46 UNP 0.405941 0.759036
47 UPP 0.40566 0.759036
48 G C C C 0.402985 0.764045
49 UDP UDP 0.402062 0.797468
50 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 with APoc: 58
This union binding pocket(no: 1) in the query (biounit: 3hl4.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4YDX TCE None
2 4NAT ADP 1.875
3 4NAT 2W5 1.875
4 4J75 TYM 2.11864
5 5XET ME8 2.11864
6 1DDU DDU 2.9661
7 3UC5 ATP 3.18471
8 1UPR 4IP 3.25203
9 3ZIU LSS 3.38983
10 2FZW NAD 3.38983
11 1PCA CIT 3.38983
12 3K0T BGC 3.4965
13 2X0K PPV 3.81356
14 2V0C LEU LMS 3.81356
15 1PDZ PGA 3.81356
16 3QTP 2PG 3.81356
17 3ND6 ATP 4.09357
18 2H29 DND 4.2328
19 5ZDK ATP 4.23729
20 1PFY MSP 4.23729
21 3C8Z 5CA 4.23729
22 5DK4 5BX 4.23729
23 5DK4 ATP 4.23729
24 3NBK PNS 4.51977
25 1YID ATP 4.5584
26 5Y0T TAT 4.66102
27 1K4M NAD 4.69484
28 4NTO 1PW 4.83092
29 4FHT DHB 5.09554
30 2X1L ADN 5.50847
31 2QTR NXX 5.82011
32 3FXU TSU 5.9322
33 5LLT DND 6.10329
34 2X3F APC 6.35593
35 1R6T TYM 6.77966
36 1VMK GUN 6.77966
37 1WPQ 13P 6.77966
38 1OD6 PNS 6.875
39 1YUM NCN 7.43802
40 5N5U AMP 7.62712
41 1V47 ADX 7.62712
42 5Y0Q APC 8.05085
43 5Y0N ATP 8.05085
44 1R6U TYM 8.05085
45 5O0B 9FE 8.64198
46 6CHP F0Y 8.69565
47 1KQN NAD 8.8983
48 1T0S BML 9.32203
49 4TVD BGC 9.32203
50 3K9W 4PS 13.369
51 3K9W ADE 13.369
52 2PID YSA 13.5593
53 3COW 52H 14.4068
54 1O6B ADP 15.3846
55 3X1M COA 20.7547
56 1F9A ATP 22.0238
57 5X3D 7XL 27.5
58 4KJU 1RH 36.0465
Pocket No.: 2; Query (leader) PDB : 3HL4; Ligand: CDC; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 3hl4.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2PTZ PAH 2.11864
2 1UI0 URA 2.43902
3 6FK3 PPI 4.66102
4 4KRG OPE 6.35593
5 5KK4 44E 16.6667
6 4RJD TFP 18.1818
7 1SQL GUN 19.1781
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