Receptor
PDB id Resolution Class Description Source Keywords
2CFI 1.85 Å EC: 1.5.1.6 THE HYDROLASE DOMAIN OF HUMAN 10-FTHFD IN COMPLEX WITH 6- FORMYLTETRAHYDROPTERIN HOMO SAPIENS TETRAHYDROFOLATE FOLATE BINDING NADP ONE-CARBON METABOLISOXIDOREDUCTASE PHOSPHOPANTETHEINE
Ref.: STRUCTURES OF THE HYDROLASE DOMAIN OF HUMAN 10-FORMYLTETRAHYDROFOLATE DEHYDROGENASE AND ITS COMPLE SUBSTRATE ANALOGUE. ACTA CRYSTALLOGR.,SECT.D V. 62 1294 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1308;
A:1309;
A:1310;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZZZ A:1311;
Valid;
none;
submit data
195.179 C7 H9 N5 O2 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CFI 1.85 Å EC: 1.5.1.6 THE HYDROLASE DOMAIN OF HUMAN 10-FTHFD IN COMPLEX WITH 6- FORMYLTETRAHYDROPTERIN HOMO SAPIENS TETRAHYDROFOLATE FOLATE BINDING NADP ONE-CARBON METABOLISOXIDOREDUCTASE PHOSPHOPANTETHEINE
Ref.: STRUCTURES OF THE HYDROLASE DOMAIN OF HUMAN 10-FORMYLTETRAHYDROFOLATE DEHYDROGENASE AND ITS COMPLE SUBSTRATE ANALOGUE. ACTA CRYSTALLOGR.,SECT.D V. 62 1294 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2CFI - ZZZ C7 H9 N5 O2 C1[C@@H](N....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4TT8 - 6DD C22 H21 N5 O7 c1cc(ccc1C....
2 4QPD - THG C19 H23 N7 O6 c1cc(ccc1C....
3 4TTS - 6DD C22 H21 N5 O7 c1cc(ccc1C....
4 2CFI - ZZZ C7 H9 N5 O2 C1[C@@H](N....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4TT8 - 6DD C22 H21 N5 O7 c1cc(ccc1C....
2 4QPD - THG C19 H23 N7 O6 c1cc(ccc1C....
3 4TTS - 6DD C22 H21 N5 O7 c1cc(ccc1C....
4 2CFI - ZZZ C7 H9 N5 O2 C1[C@@H](N....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZZZ; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 ZZZ 1 1
2 44V 0.54717 0.927273
3 B62 0.54717 0.927273
4 2K8 0.527273 0.913793
5 H4B 0.508475 0.852459
6 BHS 0.508475 0.852459
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CFI; Ligand: ZZZ; Similar sites found: 36
This union binding pocket(no: 1) in the query (biounit: 2cfi.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4AGQ P96 0.01423 0.40861 1.36986
2 4BHN BH9 0.01414 0.41053 2.12766
3 3MGB PAP 0.02117 0.40175 3.03951
4 1XS1 DUT 0.0219 0.40267 3.10881
5 1YQC GLV 0.01658 0.40955 3.52941
6 4HDQ GNP 0.02258 0.40795 5.2795
7 1N07 ADP 0.005739 0.4282 5.52147
8 1N07 FMN 0.01288 0.4282 5.52147
9 5WDR GNP 0.02008 0.41057 5.84795
10 4YLL 4E3 0.0219 0.40425 6.38298
11 4K81 GTP 0.02581 0.4063 6.58915
12 3NK7 SAM 0.02155 0.40137 6.85921
13 1U7Z PMT 0.02474 0.41442 7.07965
14 5UOX 8GY 0.01542 0.41035 7.74908
15 1MH1 GNP 0.03021 0.40144 8.06452
16 5UWS GNP 0.02757 0.40481 9.70464
17 5UWU GNP 0.02722 0.40377 9.70464
18 5UWP GNP 0.02999 0.40292 9.70464
19 5UWW GNP 0.02869 0.4026 9.70464
20 5DIF GNP 0.0292 0.4022 9.70464
21 5DHF GNP 0.02999 0.4016 9.70464
22 5DI9 GNP 0.03205 0.40143 9.70464
23 5UWR GNP 0.03055 0.40119 9.70464
24 5UWI GNP 0.03173 0.40033 9.70464
25 2CB8 MYA 0.002768 0.43753 11.4943
26 5VYR B62 0.00000528 0.60094 18.0077
27 5VYR GMP 0.00000528 0.60094 18.0077
28 3DCJ THH 0.00006847 0.51814 18.1395
29 5UIJ TYD 0.0001158 0.54448 18.541
30 4YFY 1YJ 0.000003091 0.58691 22.8346
31 5VYQ FON 0.00002823 0.53095 26.2745
32 4LXQ FON 0.00001769 0.58205 30.3951
33 4LXQ TYD 0.00001769 0.58205 30.3951
34 1RC0 KT5 0.000004526 0.60439 36.3636
35 2BLN FON 0.00001516 0.57903 41.9672
36 2BLN U5P 0.00003707 0.55721 41.9672
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