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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 B62 0.54717 0.927273
3 44V 0.54717 0.927273
4 2K8 0.527273 0.913793
5 BHS 0.508475 0.852459
6 H4B 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 with APoc: 66
This union binding pocket(no: 1) in the query (biounit: 2cfi.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5O1I 9GH 1.36986
2 1E8G FCR 2.43161
3 1E8G FAD 2.43161
4 5O96 SAM 2.44898
5 4D42 W0I 2.48227
6 4D42 NAP 2.48227
7 6D5G GNP 2.73556
8 2E7Z MGD 2.73556
9 6D5E GNP 2.73556
10 6ES0 BW8 2.83912
11 1TZD ADP 2.90909
12 3A06 NDP 3.03951
13 3MGB PAP 3.03951
14 1XS1 DUT 3.10881
15 1R27 MGD 3.34347
16 1YQC GLV 3.52941
17 2ZRU FMN 3.64742
18 3TTI KBI 3.64742
19 4B7X NAP 3.64742
20 1MXI SAH 3.75
21 4JAL SAH 4.19162
22 1IWE IMP 4.55927
23 5N26 CPT 4.94506
24 4CNE SAH 5.24345
25 4HDQ GNP 5.2795
26 4C5N ACP 5.43478
27 1N07 ADP 5.52147
28 1N07 FMN 5.52147
29 4R1S NAP 5.77508
30 5WDR GNP 5.84795
31 1Z08 GNP 5.88235
32 4K81 GTP 6.58915
33 3NK7 SAM 6.85921
34 1V0O INR 7.29167
35 6FA4 GNP 7.51445
36 1MH1 GNP 8.06452
37 3SXS PP2 8.58209
38 5N2I NAP 9.48276
39 1SQL GUN 9.58904
40 5UWS GNP 9.70464
41 6CIT GNP 9.70464
42 5UWU GNP 9.70464
43 5UWP GNP 9.70464
44 5UWW GNP 9.70464
45 5DIF GNP 9.70464
46 5DHF GNP 9.70464
47 5DI9 GNP 9.70464
48 5UWR GNP 9.70464
49 5UWI GNP 9.70464
50 2CB8 MYA 11.4943
51 1GUA GNP 12.3457
52 5VYR B62 18.0077
53 5VYR GMP 18.0077
54 3DCJ THH 18.1395
55 5UIJ TYD 18.541
56 4YFY 1YJ 22.8346
57 5VYQ FON 26.2745
58 4LXQ TYD 30.3951
59 4LXQ FON 30.3951
60 1GAR U89 31.1321
61 4XCZ FON 31.307
62 4XCZ T3Q 31.307
63 1RC0 KT5 36.3636
64 6EDK 1YA 37.3272
65 2BLN U5P 41.9672
66 2BLN FON 41.9672
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