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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 28Z 0.452174 0.838235
16 29D 0.452174 0.838235
17 29C 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 DXY 0.401786 0.777778
24 DXZ 0.401786 0.777778
25 DDF 0.4 0.910448
26 21V 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 with APoc: 82
This union binding pocket(no: 1) in the query (biounit: 4pab.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4RF7 ARG 1.11421
2 1K0E TRP 1.3245
3 5HCY 60D 1.51057
4 1GPM AMP 1.52381
5 4ZH7 FUC GAL NAG GAL FUC 1.84162
6 3VRY B43 1.98238
7 5MRH Q9Z 2.01149
8 3IGO ANP 2.05761
9 1OFL NGK GCD 2.079
10 3G5D 1N1 2.0979
11 5KJW 53C 2.10773
12 1G51 AMP 2.41379
13 5YJS SAL 2.5641
14 1VJY 460 2.64026
15 4WOE ADP 2.65363
16 1ULE GLA GAL NAG 2.66667
17 4B2Z P5S 2.67857
18 6GWR FEW 2.85714
19 1VMK GUN 2.88809
20 5IXG OTP 2.95858
21 5BVE 4VG 3.04709
22 3QPB URA 3.19149
23 3A16 PXO 3.21716
24 4KBA 1QM 3.32326
25 5W4W 9WG 3.32326
26 5OF1 SAL 3.33333
27 4ITH RCM 3.40136
28 2GU8 796 3.56083
29 5LX6 78P 3.66492
30 2OS2 OGA 3.67454
31 3C6K MTA 3.67454
32 3C6K SPD 3.67454
33 2Q8E OGA 3.97727
34 5W75 SUC 4.08163
35 2G30 ALA ALA PHE 4.26357
36 4TVD BGC 4.48792
37 3CBC DBS 4.54545
38 6FA4 D1W 4.62428
39 4P5Z Q7M 4.70914
40 2XG5 EC2 5.50459
41 2XG5 EC5 5.50459
42 4YJK URA 5.55556
43 3SAO DBH 5.625
44 5VKM GAL SIA 5.8642
45 2E5A LAQ 6.34006
46 5L9O GOP 6.34328
47 3ESS 18N 6.52174
48 6GNO XDI 6.66667
49 4YEF 4CQ 6.74157
50 5ZRR 9J3 6.79245
51 6C74 PC 7.20721
52 6ACS CIT 7.36434
53 2VDF OCT 7.90514
54 5ECP ATP 8.07175
55 5ECP JAA 8.07175
56 5ECP MET 8.07175
57 5F6U 5VK 8.28025
58 1Y7P RIP 8.52018
59 3E7O 35F 8.88889
60 5TVM PUT 9.41177
61 5XVG 8FX 9.89761
62 4TWP AXI 9.9631
63 5HWV MBN 10.7692
64 6EK3 OUL 11.7647
65 1RJW ETF 11.7994
66 5LX9 OLB 11.9718
67 1MFI FHC 12.2807
68 4FK7 P34 12.6638
69 4CQE CQE 14.0288
70 5F7Y GLC GAL NAG GAL FUC A2G 15
71 5F7N NAG GAL FUC FUC A2G 15
72 4K55 H6P 16.129
73 5F7J ADE 19.375
74 4WO4 JLS 22
75 3HUJ AGH 22.2222
76 5YSI NCA 23.0263
77 1ELI PYC 23.6504
78 43CA NPO 24.7788
79 5X1M THG 30.5907
80 5X1M DHB 30.5907
81 3TFJ THG 41.1924
82 1PJ6 FOL 49.8795
Pocket No.: 2; Query (leader) PDB : 4PAB; Ligand: THG; Similar sites found with APoc: 47
This union binding pocket(no: 2) in the query (biounit: 4pab.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4NRT 2NG 1.71103
2 4YRD 3IT 2.50696
3 2OG7 SIN 2.52101
4 4FXQ G9L 2.82609
5 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 2.85714
6 5TH5 MET 3.04183
7 3VKX T3 3.06513
8 5G48 1FL 3.20856
9 3KVY URA 3.23625
10 3LGS ADE 3.37079
11 3E7S AT2 3.48028
12 5GLT BGC GAL NAG GAL 3.52113
13 2JIG PD2 3.57143
14 2YBP 2HG 3.67454
15 1I1E DM2 3.91254
16 2P5B OGA 3.97727
17 5EJL C2E 4.03226
18 1C3X 8IG 4.13534
19 5OCG 9R5 4.2328
20 1ODJ GMP 4.25532
21 1OUK 084 4.37158
22 2BJU IH4 4.41501
23 4WHZ 3NL 5.71429
24 4QM9 CYS 5.78035
25 3PPQ CHT 6.10932
26 5YSN 5AD 6.18102
27 5J75 6GQ 6.43939
28 5DYO FLU 6.60377
29 3TW1 AHN 6.75105
30 5IFK HPA 7.05128
31 5XDT MB3 7.14286
32 2P7Q GG6 7.5188
33 1L5Y BEF 8.3871
34 3BJE URA 8.59599
35 1BC5 ACE ASN TRP GLU THR PHE 10.4089
36 4LIT AKG 10.8108
37 3QXV MTX 11.1111
38 5YRV 5AD 13.1387
39 1GZF NIR 13.2701
40 4XV1 904 13.6986
41 5CLO NS8 15.2542
42 5VNF VAL THR SER VAL VAL 19.7452
43 5WL1 D3D 22.2222
44 5WL1 CUY 22.2222
45 3RV5 DXC 25.8427
46 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 26.3158
47 2FKA BEF 46.6667
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