Receptor
PDB id Resolution Class Description Source Keywords
3IQE 1.8 Å EC: 1.5.99.9 STRUCTURE OF F420 DEPENDENT METHYLENE-TETRAHYDROMETHANOPTERI DEHYDROGENASE IN COMPLEX WITH METHYLENE-TETRAHYDROMETHANOPTC OENZYME F420 METHANOPYRUS KANDLERI TERNARY COMPLEX OF PROTEIN SUBSTRATE AND CO-SUBSTRATE METHANOGENESIS ONE-CARBON METABOLISM OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS OF THE HYDRIDE TRANSFER MECHANISM F(420)-DEPENDENT METHYLENETETRAHYDROMETHANOPTERIN DEHYDROGENASE BIOCHEMISTRY V. 48 10098 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:286;
B:287;
C:286;
D:286;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
F42 A:285;
B:285;
C:285;
D:285;
E:285;
F:285;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
773.593 C29 H36 N5 O18 P C[C@@...
H4M A:284;
B:284;
C:284;
D:284;
E:284;
F:284;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
788.693 C31 H45 N6 O16 P C[C@H...
NA C:287;
D:287;
E:286;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IQE 1.8 Å EC: 1.5.99.9 STRUCTURE OF F420 DEPENDENT METHYLENE-TETRAHYDROMETHANOPTERI DEHYDROGENASE IN COMPLEX WITH METHYLENE-TETRAHYDROMETHANOPTC OENZYME F420 METHANOPYRUS KANDLERI TERNARY COMPLEX OF PROTEIN SUBSTRATE AND CO-SUBSTRATE METHANOGENESIS ONE-CARBON METABOLISM OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS OF THE HYDRIDE TRANSFER MECHANISM F(420)-DEPENDENT METHYLENETETRAHYDROMETHANOPTERIN DEHYDROGENASE BIOCHEMISTRY V. 48 10098 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3IQZ - H4M C31 H45 N6 O16 P C[C@H]1[C@....
2 3IQE - F42 C29 H36 N5 O18 P C[C@@H](C(....
3 3IQF - E4M C31 H44 N6 O16 P C[C@H]1[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3IQZ - H4M C31 H45 N6 O16 P C[C@H]1[C@....
2 3IQE - F42 C29 H36 N5 O18 P C[C@@H](C(....
3 3IQF - E4M C31 H44 N6 O16 P C[C@H]1[C@....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3IQZ - H4M C31 H45 N6 O16 P C[C@H]1[C@....
2 3IQE - F42 C29 H36 N5 O18 P C[C@@H](C(....
3 3IQF - E4M C31 H44 N6 O16 P C[C@H]1[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: F42; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 F42 1 1
2 6J4 1 1
3 FO1 0.508333 0.833333
4 HDF 0.508333 0.833333
Ligand no: 2; Ligand: H4M; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 H4M 1 1
2 E4M 0.653595 0.94382
3 H4Z 0.645161 0.931818
4 N4M 0.559006 0.897727
5 F4M 0.554878 0.931818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IQE; Ligand: F42; Similar sites found: 37
This union binding pocket(no: 1) in the query (biounit: 3iqe.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.00591 0.46984 None
2 2Q8H TF4 0.02567 0.41108 2.12014
3 3X01 AMP 0.01889 0.42478 2.29008
4 1IYB 5GP 0.03497 0.40427 2.40385
5 5IKI A9H 0.02181 0.41505 2.4735
6 5DCH 1YO 0.02866 0.4155 2.60417
7 3DTU DXC 0.02477 0.41692 2.67176
8 3VPQ GSH 0.0156 0.43101 2.94118
9 4DKX GDP 0.01468 0.41599 3.24074
10 2ZO9 MLI 0.02107 0.42114 3.28467
11 2BP1 FLC 0.01947 0.42229 3.53357
12 1MT1 AG2 0.0246 0.41953 3.53982
13 2OHV NHL 0.03814 0.40228 3.78788
14 1GUI BGC BGC BGC BGC BGC BGC 0.01703 0.42503 3.87097
15 4FXQ G9L 0.008099 0.44387 3.88693
16 1VPD TLA 0.01178 0.43791 4.24028
17 3KP6 SAL 0.02004 0.42686 4.63576
18 3U3U EAH 0.01639 0.40019 4.72103
19 3W68 4PT 0.04048 0.40049 5.26316
20 2J5V PCA 0.04228 0.4 5.30035
21 3E3U NVC 0.02548 0.40062 5.58376
22 3GUZ PAF 0.03936 0.40586 5.68182
23 4GLW NMN 0.03771 0.41174 6.00707
24 5UDS ATP 0.02981 0.40416 6.36042
25 1PZL MYR 0.01246 0.40885 6.71378
26 4J0Q GDP 0.03869 0.40195 7.3903
27 4MRP GSH 0.01445 0.43781 7.42049
28 1EJH M7G 0.04245 0.40452 7.89474
29 4CVN ADP 0.04612 0.40168 8.0292
30 3RV5 DXC 0.0001632 0.43458 8.98876
31 3KYQ DPV 0.02552 0.4156 9.04523
32 3WMX THR 0.02377 0.4083 12.2905
33 1N13 AG2 0.03073 0.41158 13.2743
34 2QQC AG2 0.02474 0.41768 13.3929
35 2QQD AG2 0.02864 0.41289 13.3929
36 2V57 PRL 0.01002 0.44246 13.6842
37 3CM2 X23 0.04748 0.40319 19.2308
Pocket No.: 2; Query (leader) PDB : 3IQE; Ligand: F42; 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: 3iqe.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3IQE; Ligand: F42; 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: 3iqe.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3IQE; Ligand: H4M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3iqe.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3IQE; Ligand: F42; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3iqe.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3IQE; Ligand: H4M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3iqe.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3IQE; Ligand: H4M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3iqe.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3IQE; Ligand: H4M; Similar sites found: 19
This union binding pocket(no: 8) in the query (biounit: 3iqe.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.003122 0.47986 None
2 3BP1 GUN 0.02703 0.40457 0.706714
3 2HYV UAP SGN IDS SGN IDS 0.02737 0.40491 1.76678
4 2C91 TLA 0.0349 0.40487 1.76678
5 2Q8H TF4 0.01475 0.41713 2.12014
6 3X01 AMP 0.01761 0.41591 2.29008
7 3DTU DXC 0.02343 0.40734 2.67176
8 2BP1 FLC 0.01081 0.42607 3.53357
9 1MT1 AG2 0.0206 0.41582 3.53982
10 1VPD TLA 0.006545 0.44229 4.24028
11 3KP6 SAL 0.009969 0.42896 4.63576
12 3GUZ PAF 0.0313 0.40033 5.68182
13 1PZL MYR 0.007597 0.40736 6.71378
14 4MRP GSH 0.008051 0.44283 7.42049
15 3RV5 DXC 0.0001258 0.4075 8.98876
16 1N13 AG2 0.01997 0.41133 13.2743
17 2QQC AG2 0.02291 0.40812 13.3929
18 2QQD AG2 0.02746 0.40334 13.3929
19 2V57 PRL 0.00694 0.44046 13.6842
Pocket No.: 9; Query (leader) PDB : 3IQE; Ligand: H4M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3iqe.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3IQE; Ligand: F42; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 3iqe.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3IQE; Ligand: H4M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 3iqe.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3IQE; Ligand: F42; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 3iqe.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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