Receptor
PDB id Resolution Class Description Source Keywords
4PAB 1.85 Å EC: 1.5.8.4 CRYSTAL STRUCTURE OF THE PRECURSOR FORM OF RAT DMGDH COMPLEX TETRAHYDROFOLATE RATTUS NORVEGICUS DIMETHYLGLYCINE DEHYDROGENASE RAT TETRAHYDROFOLATE OXIDOR
Ref.: FOLATE IN DEMETHYLATION: THE CRYSTAL STRUCTURE OF T DIMETHYLGLYCINE DEHYDROGENASE COMPLEXED WITH TETRAHYDROFOLATE. BIOCHEM.BIOPHYS.RES.COMMUN. V. 449 392 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SCN B:906;
A:906;
B:905;
A:904;
B:904;
B:903;
A:905;
A:903;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
58.082 C N S C(#N)...
FAD B:901;
A:901;
Invalid;
Invalid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
THG A:902;
B:902;
Valid;
Valid;
none;
none;
submit data
445.429 C19 H23 N7 O6 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PAB 1.85 Å EC: 1.5.8.4 CRYSTAL STRUCTURE OF THE PRECURSOR FORM OF RAT DMGDH COMPLEX TETRAHYDROFOLATE RATTUS NORVEGICUS DIMETHYLGLYCINE DEHYDROGENASE RAT TETRAHYDROFOLATE OXIDOR
Ref.: FOLATE IN DEMETHYLATION: THE CRYSTAL STRUCTURE OF T DIMETHYLGLYCINE DEHYDROGENASE COMPLEXED WITH TETRAHYDROFOLATE. BIOCHEM.BIOPHYS.RES.COMMUN. V. 449 392 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PAB - THG C19 H23 N7 O6 c1cc(ccc1C....
2 4PAA - THG C19 H23 N7 O6 c1cc(ccc1C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PAB - THG C19 H23 N7 O6 c1cc(ccc1C....
2 4PAA - THG C19 H23 N7 O6 c1cc(ccc1C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PAB - THG C19 H23 N7 O6 c1cc(ccc1C....
2 4PAA - THG C19 H23 N7 O6 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: THG; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 THG 1 1
2 1YJ 1 1
3 1YA 0.66 0.954545
4 C2F 0.623762 0.887324
5 FFO 0.617647 0.926471
6 FON 0.518182 0.926471
7 THF 0.490909 0.873239
8 9L9 0.484848 0.892308
9 TLL 0.478632 0.863014
10 MEF 0.469027 0.84
11 DHF 0.462963 1
12 THH 0.455357 0.733333
13 GHC 0.454545 0.684211
14 3TZ 0.452174 0.774648
15 29C 0.452174 0.838235
16 29D 0.452174 0.838235
17 28Z 0.452174 0.838235
18 83A 0.45045 0.826087
19 GHW 0.449541 0.693333
20 FOL 0.428571 0.863636
21 DZF 0.428571 0.848485
22 LYA 0.422018 0.782609
23 DXZ 0.401786 0.777778
24 DXY 0.401786 0.777778
25 21V 0.4 0.910448
26 DDF 0.4 0.910448
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PAB; Ligand: THG; Similar sites found: 47
This union binding pocket(no: 1) in the query (biounit: 4pab.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1K0E TRP 0.01197 0.4002 1.3245
2 5HCY 60D 0.01495 0.41884 1.51057
3 5MRH Q9Z 0.0156 0.40281 2.01149
4 1OFL NGK GCD 0.0129 0.4178 2.079
5 3G5D 1N1 0.04328 0.40356 2.0979
6 1G51 AMP 0.006276 0.43501 2.41379
7 1VJY 460 0.009559 0.41769 2.64026
8 1ULE GLA GAL NAG 0.01882 0.41868 2.66667
9 1VMK GUN 0.01229 0.41451 2.88809
10 5IXG OTP 0.03901 0.4007 2.95858
11 3QPB URA 0.0117 0.4172 3.19149
12 3A16 PXO 0.006648 0.42975 3.21716
13 4KBA 1QM 0.003333 0.43569 3.32326
14 5W4W 9WG 0.009879 0.41576 3.32326
15 4ITH RCM 0.00283 0.40055 3.40136
16 5MX4 HPA 0.01341 0.41362 3.43348
17 5EWK P34 0.01127 0.41719 3.5
18 2GU8 796 0.0449 0.40274 3.56083
19 2OS2 OGA 0.01673 0.40874 3.67454
20 3C6K MTA 0.02613 0.40016 3.67454
21 2Q8E OGA 0.01446 0.41207 3.97727
22 4DSU BZI 0.009502 0.42311 4.2328
23 2G30 ALA ALA PHE 0.00004192 0.55691 4.26357
24 3CBC DBS 0.01165 0.41403 4.54545
25 4P5Z Q7M 0.003981 0.44176 4.70914
26 2XG5 EC5 0.01516 0.40122 5.50459
27 2XG5 EC2 0.01516 0.40122 5.50459
28 3SAO DBH 0.003956 0.43861 5.625
29 3ESS 18N 0.002779 0.45288 6.52174
30 2VDF OCT 0.0005196 0.483 7.90514
31 5ECP ATP 0.01695 0.41704 8.07175
32 5ECP JAA 0.0174 0.41468 8.07175
33 5ECP MET 0.0174 0.41468 8.07175
34 1Y7P RIP 0.02297 0.40078 8.52018
35 3E7O 35F 0.01572 0.40741 8.88889
36 5TVM PUT 0.02744 0.40062 9.41177
37 4TWP AXI 0.01911 0.41447 9.9631
38 1MFI FHC 0.01164 0.4152 12.2807
39 4FK7 P34 0.005037 0.42994 12.6638
40 4CQE CQE 0.008994 0.42468 14.0288
41 5F7Y GLC GAL NAG GAL FUC A2G 0.005613 0.41553 15
42 4K55 H6P 0.00488 0.43653 16.129
43 5F7J ADE 0.006195 0.43024 19.375
44 5X1M THG 0.002685 0.44383 30.5907
45 5X1M DHB 0.003195 0.43892 30.5907
46 3TFJ THG 0.000001142 0.49749 41.1924
47 1PJ6 FOL 0.000000003012 0.63651 49.8795
Pocket No.: 2; Query (leader) PDB : 4PAB; Ligand: THG; Similar sites found: 27
This union binding pocket(no: 2) in the query (biounit: 4pab.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NRT 2NG 0.004624 0.4497 1.71103
2 4ZH7 FUC GAL NAG GAL FUC 0.0005126 0.42086 1.84162
3 4YRD 3IT 0.02625 0.40561 2.50696
4 2OG7 SIN 0.00867 0.4302 2.52101
5 4WOE ADP 0.02046 0.40467 2.65363
6 4FXQ G9L 0.01985 0.40613 2.82609
7 5TH5 MET 0.01713 0.40712 3.04183
8 5BVE 4VG 0.01049 0.43489 3.04709
9 3VKX T3 0.006829 0.4225 3.06513
10 3LGS ADE 0.02028 0.4057 3.37079
11 3E7S AT2 0.02126 0.41017 3.48028
12 2YBP 2HG 0.0216 0.40465 3.67454
13 1I1E DM2 0.01766 0.40644 3.91254
14 1OUK 084 0.0449 0.41935 4.37158
15 4QM9 CYS 0.02367 0.40202 5.78035
16 3TW1 AHN 0.02354 0.4019 6.75105
17 5XDT MB3 0.006295 0.42507 7.14286
18 1L5Y BEF 0.004374 0.42608 8.3871
19 3BJE URA 0.0107 0.41374 8.59599
20 1BC5 ACE ASN TRP GLU THR PHE 0.00747 0.42058 10.4089
21 3QXV MTX 0.009976 0.40204 11.1111
22 1GZF NIR 0.01174 0.41545 13.2701
23 4XV1 904 0.02015 0.40025 13.6986
24 5F7N NAG GAL FUC FUC A2G 0.005166 0.41653 15
25 5L2J 70E 0.02741 0.41767 22.449
26 3RV5 DXC 0.005558 0.45661 25.8427
27 2FKA BEF 0.006029 0.43968 46.6667
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