Receptor
PDB id Resolution Class Description Source Keywords
3THR 2 Å EC: 2.1.1.20 CRYSTAL STRUCTURE OF RAT NATIVE LIVER GLYCINE N-METHYLTRANSF COMPLEXED WITH 5-METHYLTETRAHYDROFOLATE MONOGLUTAMATE RATTUS NORVEGICUS GLYCINE N-METHYLTRANSFERASE GNMT FOLATE METHYLTRANSFERASEBINDING LIVER CYTOSOL TRANSFERASE-TRANSFERASE INHIBITOR C
Ref.: DIFFERENCES IN FOLATE-PROTEIN INTERACTIONS RESULT I DIFFERING INHIBITION OF NATIVE RAT LIVER AND RECOMB GLYCINE N-METHYLTRANSFERASE BY 5-METHYLTETRAHYDROFO BIOCHIM.BIOPHYS.ACTA V.1824 286 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2F A:1100;
B:1700;
C:1410;
D:1200;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
459.456 C20 H25 N7 O6 C[N@@...
TAM A:1500;
C:1600;
D:1400;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
163.215 C7 H17 N O3 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3THR 2 Å EC: 2.1.1.20 CRYSTAL STRUCTURE OF RAT NATIVE LIVER GLYCINE N-METHYLTRANSF COMPLEXED WITH 5-METHYLTETRAHYDROFOLATE MONOGLUTAMATE RATTUS NORVEGICUS GLYCINE N-METHYLTRANSFERASE GNMT FOLATE METHYLTRANSFERASEBINDING LIVER CYTOSOL TRANSFERASE-TRANSFERASE INHIBITOR C
Ref.: DIFFERENCES IN FOLATE-PROTEIN INTERACTIONS RESULT I DIFFERING INHIBITION OF NATIVE RAT LIVER AND RECOMB GLYCINE N-METHYLTRANSFERASE BY 5-METHYLTETRAHYDROFO BIOCHIM.BIOPHYS.ACTA V.1824 286 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3THR - C2F C20 H25 N7 O6 C[N@@]1[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3THR - C2F C20 H25 N7 O6 C[N@@]1[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3THR - C2F C20 H25 N7 O6 C[N@@]1[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C2F; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 C2F 1 1
2 FFO 0.739583 0.957747
3 TLL 0.635514 0.972603
4 THG 0.623762 0.887324
5 1YJ 0.623762 0.887324
6 THH 0.571429 0.84
7 MEF 0.555556 0.848101
8 FON 0.550459 0.957747
9 THF 0.509091 0.905405
10 1YA 0.486726 0.929577
11 9L9 0.460784 0.819444
12 3TZ 0.456897 0.696203
13 DHF 0.454545 0.887324
14 DZF 0.446429 0.756757
15 GHC 0.446429 0.658537
16 29D 0.444444 0.75
17 28Z 0.444444 0.75
18 29C 0.444444 0.75
19 83A 0.442478 0.74026
20 GHW 0.428571 0.666667
21 FOL 0.421053 0.77027
22 MHF 0.420168 0.848101
23 LYA 0.414414 0.701299
24 NHS 0.40708 0.712329
25 21V 0.405172 0.813333
26 DDF 0.405172 0.813333
27 TMF 0.403361 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3THR; Ligand: C2F; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3thr.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3THR; Ligand: C2F; 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: 3thr.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3THR; Ligand: C2F; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3thr.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3THR; Ligand: C2F; Similar sites found: 62
This union binding pocket(no: 4) in the query (biounit: 3thr.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5KJZ PCG 0.003005 0.41951 None
2 5KJW 53C 0.01688 0.40706 1.36519
3 4N9I PCG 0.008993 0.43152 1.42857
4 4XV1 904 0.003678 0.43864 1.71233
5 2XK9 XK9 0.02229 0.40351 2.04778
6 1TU3 GNP 0.01202 0.40638 2.33918
7 5MRH Q9Z 0.002697 0.44019 2.38908
8 2H8H H8H 0.005155 0.41121 2.38908
9 5ML3 DL3 0.01196 0.41869 2.68456
10 2G30 ALA ALA PHE 0.00004496 0.53072 2.71318
11 4NFN 2KC 0.001684 0.43066 2.73038
12 2VFT SOR 0.01042 0.4071 2.73038
13 3OCP CMP 0.002045 0.44084 2.8777
14 2XVD AS6 0.00705 0.42002 3.07167
15 1GPM AMP 0.003687 0.4362 3.41297
16 3SXF BK5 0.005362 0.43207 3.41297
17 3ZJX BOG 0.005626 0.43268 3.46021
18 4OFG PCG 0.00233 0.4333 3.47222
19 4S1D 41M 0.01669 0.40575 3.73832
20 4WOE ADP 0.005318 0.43479 3.75427
21 5BV6 35G 0.009381 0.4015 3.94737
22 5FBN 5WF 0.01233 0.41362 4.05904
23 3SHR CMP 0.002317 0.43825 4.09556
24 4FHD 0TT 0.01796 0.40465 4.43686
25 4FHD EEM 0.01796 0.40465 4.43686
26 3BRN SRO 0.0218 0.40246 4.4586
27 5UR1 YY9 0.01246 0.4218 4.77816
28 2YAK OSV 0.00726 0.42078 5.26316
29 4ASE AV9 0.01167 0.40838 5.46075
30 5X7Q GLC GLC GLC GLC GLC 0.02617 0.40188 5.46075
31 5X7Q GLC GLC GLC GLC 0.02629 0.4018 5.46075
32 2ET1 GLV 0.01151 0.41715 5.47264
33 1T27 PCW 0.0341 0.40114 5.53506
34 2AGC DAO 0.01298 0.40675 5.55556
35 5C8W PCG 0.001237 0.40894 5.59441
36 3PE2 E1B 0.02816 0.40696 5.80205
37 1C1L GAL BGC 0.002524 0.45759 5.83942
38 1KGI T4A 0.004027 0.42525 6.29921
39 1ZB6 GST 0.005919 0.42495 6.48464
40 1ZB6 DIN 0.005533 0.42495 6.48464
41 3KCC CMP 0.005536 0.41181 6.53846
42 4KBA 1QM 0.01287 0.40694 6.82594
43 3OF1 CMP 0.004366 0.42514 7.31707
44 1LN1 DLP 0.004281 0.43551 7.47664
45 2XIQ MLC 0.009441 0.4154 7.50853
46 4KU7 PCG 0.003721 0.42384 7.84314
47 3ZGJ RMN 0.01577 0.40698 8.19113
48 3PNA CMP 0.00262 0.44081 8.44156
49 5HES 032 0.001789 0.43781 8.53242
50 1REQ DCA 0.0244 0.40921 8.53242
51 4Y8D 49J 0.001627 0.42323 8.57143
52 5JAX 6J7 0.005667 0.40729 8.88889
53 3E7O 35F 0.01173 0.41223 9.21502
54 5T7I LAT NAG GAL 0.007989 0.42564 9.67742
55 2XG5 EC2 0.01555 0.4072 9.82659
56 2XG5 EC5 0.01555 0.4072 9.82659
57 1ULE GLA GAL NAG 0.007583 0.41947 10
58 4XMF HSM 0.01378 0.40624 10.3261
59 5D9G GLU ASN LEU TYR PHE GLN 0.01323 0.40634 10.9756
60 5KEW 6SB 0.0007055 0.47854 14.5833
61 1WAP TRP 0.008253 0.40378 14.6667
62 5H9Q TD2 0.01972 0.40123 14.8387
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