Receptor
PDB id Resolution Class Description Source Keywords
4BS0 1.09 Å EC: 4.-.-.- CRYSTAL STRUCTURE OF KEMP ELIMINASE HG3.17 E47N,N300D COMPLE TRANSITION STATE ANALOG 6-NITROBENZOTRIAZOLE THERMOASCUS AURANTIACUS LYASE-LYASE INHIBITOR COMPLEX COMPUTATIONAL PROTEIN DESIGNTRANSFER KEMP ELIMINATION DIRECTED EVOLUTION TRANSITION TUNING BOTTOM-UP ENZYME CONSTRUCTION ELEMENTARY CHEMICAL CATALYSIS
Ref.: PRECISION IS ESSENTIAL FOR EFFICIENT CATALYSIS IN A EVOLVED KEMP ELIMINASE NATURE V. 503 418 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:1304;
B:1303;
A:1304;
A:1303;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
6NT B:1305;
A:1305;
Valid;
Valid;
none;
none;
Ki = 2 uM
164.122 C6 H4 N4 O2 c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BS0 1.09 Å EC: 4.-.-.- CRYSTAL STRUCTURE OF KEMP ELIMINASE HG3.17 E47N,N300D COMPLE TRANSITION STATE ANALOG 6-NITROBENZOTRIAZOLE THERMOASCUS AURANTIACUS LYASE-LYASE INHIBITOR COMPLEX COMPUTATIONAL PROTEIN DESIGNTRANSFER KEMP ELIMINATION DIRECTED EVOLUTION TRANSITION TUNING BOTTOM-UP ENZYME CONSTRUCTION ELEMENTARY CHEMICAL CATALYSIS
Ref.: PRECISION IS ESSENTIAL FOR EFFICIENT CATALYSIS IN A EVOLVED KEMP ELIMINASE NATURE V. 503 418 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 4BS0 Ki = 2 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1B30 - XYP XYP XYP n/a n/a
2 1B3V - XYS C5 H10 O5 C1[C@H]([C....
3 1B3Y - XYS C5 H10 O5 C1[C@H]([C....
4 1B3X - XYP XYP XYP n/a n/a
5 1B3Z - XYP XYP XYP n/a n/a
6 4BS0 Ki = 2 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
7 2BNJ - XYP XYP AHR FER n/a n/a
8 1GOR - XYP XYS n/a n/a
9 3NYD - 3NY C6 H4 N4 O2 c1cc2c(cc1....
10 1GOQ - XYP XYP n/a n/a
50% Homology Family (53)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1V0M - XDN XYP n/a n/a
2 1V0N - XIF XYP n/a n/a
3 1V0K Ki = 50 uM XYP XDN n/a n/a
4 1V0L Ki = 480 nM XIF XYP n/a n/a
5 1OD8 - XDL XYP n/a n/a
6 3W25 - XYP XYP n/a n/a
7 3W27 - XYP XYS n/a n/a
8 3W26 - XYP XYP XYP n/a n/a
9 3W29 - XYP XYP XYP XYS n/a n/a
10 3W28 - XYP XYP XYS n/a n/a
11 1B30 - XYP XYP XYP n/a n/a
12 1B3V - XYS C5 H10 O5 C1[C@H]([C....
13 1B3Y - XYS C5 H10 O5 C1[C@H]([C....
14 1B3X - XYP XYP XYP n/a n/a
15 1B3Z - XYP XYP XYP n/a n/a
16 1ISY - BGC C6 H12 O6 C([C@@H]1[....
17 1V6W - XYP C5 H10 O5 C1[C@H]([C....
18 1ISX - XYP XYP n/a n/a
19 1ISZ - GAL C6 H12 O6 C([C@@H]1[....
20 1V6U - XYP C5 H10 O5 C1[C@H]([C....
21 1V6X - XYP C5 H10 O5 C1[C@H]([C....
22 1V6V - XYP AHR XYP XYP n/a n/a
23 2D24 - XYS XYS n/a n/a
24 2D23 - XYS XYS AZI n/a n/a
25 1IT0 - LAT C12 H22 O11 C([C@@H]1[....
26 1ISW - XYP XYP n/a n/a
27 2D20 - NPO C6 H5 N O3 c1cc(ccc1[....
28 1ISV - XYP C5 H10 O5 C1[C@H]([C....
29 4BS0 Ki = 2 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
30 3EMZ - HXH C19 H21 N O4 c1ccc(cc1)....
31 3WUE - XYP C5 H10 O5 C1[C@H]([C....
32 3WUG - XYP C5 H10 O5 C1[C@H]([C....
33 1FH7 Ki = 5.8 uM XYP XDN n/a n/a
34 1FHD Ki = 0.15 uM XYP XIM n/a n/a
35 1FH8 Ki = 0.13 uM XYP XIF n/a n/a
36 1J01 Ki = 0.34 uM XIL C10 H17 N O7 C1CNC(=O)[....
37 1FH9 Ki = 0.37 uM XYP LOX n/a n/a
38 5D4Y - BXP C10 H18 O9 C1[C@H]([C....
39 2FGL - XYS XYS n/a n/a
40 3NJ3 - XYP XYP n/a n/a
41 1VBR - XYS XYP n/a n/a
42 2BNJ - XYP XYP AHR FER n/a n/a
43 1GOR - XYP XYS n/a n/a
44 3NYD - 3NY C6 H4 N4 O2 c1cc2c(cc1....
45 1GOQ - XYP XYP n/a n/a
46 1UQY - XYP XYP XYP XYP n/a n/a
47 1UR1 - XYS XYP AHR n/a n/a
48 1UQZ - XYP XYP XYP GCV n/a n/a
49 3RDK - GCV XYP XYP XYS n/a n/a
50 5OFK - XYP XYP XYP XYP XYP XYP XYP n/a n/a
51 5OFL Ka = 17500 M^-1 BGC BGC BGC BGC BGC BGC n/a n/a
52 1R87 - XYP XYP n/a n/a
53 1HIZ - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6NT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 6NT 1 1
2 3NY 0.5 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BS0; Ligand: 6NT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4bs0.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4BS0; Ligand: 6NT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4bs0.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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