Receptor
PDB id Resolution Class Description Source Keywords
4ZFL 1.7 Å EC: 3.5.1.- ERGOTHIONEINE-BIOSYNTHETIC NTN HYDROLASE VARIANT EGTC_C2A WI SUBSTRATE MYCOBACTERIUM SMEGMATIS (STRAIN ATCC 7MC(2)155) NTN HYDROLASE ERGOTHIONEINE BIOSYNTHESIS SULFUR CHEMISTRYMYCOBACTERIA HYDROLASE
Ref.: STRUCTURE OF THE ERGOTHIONEINE-BIOSYNTHESIS AMIDOHY EGTC. CHEMBIOCHEM V. 16 1490 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4NK K:301;
J:301;
C:301;
D:301;
L:301;
A:301;
G:301;
B:301;
F:301;
I:301;
E:301;
H:301;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
463.506 C17 H29 N5 O8 S C[N+]...
GOL I:302;
K:302;
G:302;
E:302;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZFL 1.7 Å EC: 3.5.1.- ERGOTHIONEINE-BIOSYNTHETIC NTN HYDROLASE VARIANT EGTC_C2A WI SUBSTRATE MYCOBACTERIUM SMEGMATIS (STRAIN ATCC 7MC(2)155) NTN HYDROLASE ERGOTHIONEINE BIOSYNTHESIS SULFUR CHEMISTRYMYCOBACTERIA HYDROLASE
Ref.: STRUCTURE OF THE ERGOTHIONEINE-BIOSYNTHESIS AMIDOHY EGTC. CHEMBIOCHEM V. 16 1490 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 4ZFK - GLN C5 H10 N2 O3 C(CC(=O)N)....
2 4ZFL - 4NK C17 H29 N5 O8 S C[N+](C)(C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 4ZFK - GLN C5 H10 N2 O3 C(CC(=O)N)....
2 4ZFL - 4NK C17 H29 N5 O8 S C[N+](C)(C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4ZFK - GLN C5 H10 N2 O3 C(CC(=O)N)....
2 4ZFL - 4NK C17 H29 N5 O8 S C[N+](C)(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4NK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4NK 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZFL; Ligand: 4NK; 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: 4zfl.bio3) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ZFL; Ligand: 4NK; Similar sites found: 28
This union binding pocket(no: 2) in the query (biounit: 4zfl.bio3) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1VL0 NAI 0.002178 0.42202 None
2 5TH5 MET 0.02328 0.40928 2.5641
3 1RSG FAD 0.01419 0.40574 2.5641
4 4J56 FAD 0.01524 0.40609 2.63158
5 2YYY NAP 0.00301 0.42059 2.99145
6 1M0S CIT 0.01876 0.40766 3.19635
7 1SQL GUN 0.02474 0.4076 3.42466
8 1U1I NAD 0.006643 0.41219 3.84615
9 5CG1 NAD BBN 0.02455 0.40736 3.84615
10 1NC4 DOF 0.032 0.40346 4.18605
11 4FWE FAD 0.01201 0.40988 4.2735
12 4GUT FAD 0.01469 0.40846 4.2735
13 1N13 AG2 0.007707 0.43476 4.42478
14 3UOY FAD 0.02417 0.41064 5.12821
15 3UOY NAP 0.02417 0.41064 5.12821
16 4JDR FAD 0.01668 0.4017 5.12821
17 4XG0 CIT 0.03236 0.40124 5.12821
18 2Z3Y F2N 0.008738 0.41606 5.55556
19 3QFA FAD 0.009541 0.41345 5.98291
20 1CT9 GLN 0.0001536 0.41249 5.98291
21 1CF2 NAP 0.007421 0.40118 6.41026
22 2PD4 NAD 0.01279 0.4009 7.26496
23 1LUA NAP 0.001537 0.41947 9.82906
24 2Y91 98J 0.005031 0.44711 10.6838
25 3IT7 TLA 0.02074 0.41407 10.989
26 4YGM URA 0.01886 0.42102 11.1111
27 5EOO CIT 0.003603 0.45368 11.5385
28 1XFF GLU 0.00006381 0.4354 18.8034
Pocket No.: 3; Query (leader) PDB : 4ZFL; Ligand: 4NK; 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: 4zfl.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4ZFL; Ligand: 4NK; 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: 4zfl.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4ZFL; Ligand: 4NK; Similar sites found: 3
This union binding pocket(no: 5) in the query (biounit: 4zfl.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3PA8 621 0.0286 0.40241 1.7094
2 4CS9 AMP 0.02685 0.41093 5.82011
3 4E5N NAD 0.01034 0.40033 11.5385
Pocket No.: 6; Query (leader) PDB : 4ZFL; Ligand: 4NK; 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: 4zfl.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4ZFL; Ligand: 4NK; 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: 4zfl.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4ZFL; Ligand: 4NK; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4zfl.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4ZFL; Ligand: 4NK; 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: 4zfl.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4ZFL; Ligand: 4NK; Similar sites found: 3
This union binding pocket(no: 10) in the query (biounit: 4zfl.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GU8 796 0.02723 0.4 3.4188
2 4ISS TAR 0.02905 0.40312 4.70085
3 2H88 TEO 0.02606 0.40041 15.534
Pocket No.: 11; Query (leader) PDB : 4ZFL; Ligand: 4NK; 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: 4zfl.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4ZFL; Ligand: 4NK; 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: 4zfl.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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