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Receptor
PDB id Resolution Class Description Source Keywords
4UBP 1.55 Å EC: 3.5.1.5 STRUCTURE OF BACILLUS PASTEURII UREASE INHIBITED WITH ACETOH ACID AT 1.55 A RESOLUTION SPOROSARCINA PASTEURII UREASE BACILLUS PASTEURII NICKEL ACETOHYDROXAMIC ACID METALLOENZYME HYDROLASE
Ref.: THE COMPLEX OF BACILLUS PASTEURII UREASE WITH ACETOHYDROXAMATE ANION FROM X-RAY DATA AT 1.55 A RE J.BIOL.INORG.CHEM. V. 5 110 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HAE C:800;
Valid;
none;
Ki = 2.6 uM
75.067 C2 H5 N O2 CC(=O...
NI C:798;
C:799;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UBP 1.55 Å EC: 3.5.1.5 STRUCTURE OF BACILLUS PASTEURII UREASE INHIBITED WITH ACETOH ACID AT 1.55 A RESOLUTION SPOROSARCINA PASTEURII UREASE BACILLUS PASTEURII NICKEL ACETOHYDROXAMIC ACID METALLOENZYME HYDROLASE
Ref.: THE COMPLEX OF BACILLUS PASTEURII UREASE WITH ACETOHYDROXAMATE ANION FROM X-RAY DATA AT 1.55 A RE J.BIOL.INORG.CHEM. V. 5 110 2000
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5OL4 - 9XN H4 N O2 P S NP(=S)(O)O
2 4UBP Ki = 2.6 uM HAE C2 H5 N O2 CC(=O)NO
3 4AC7 - FLC C6 H5 O7 C(C(=O)[O-....
4 4CEX - F F [F-]
5 3UBP - 2PA H5 N2 O2 P NP(=O)(N)O
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5OL4 - 9XN H4 N O2 P S NP(=S)(O)O
2 4UBP Ki = 2.6 uM HAE C2 H5 N O2 CC(=O)NO
3 4AC7 - FLC C6 H5 O7 C(C(=O)[O-....
4 4CEX - F F [F-]
5 3UBP - 2PA H5 N2 O2 P NP(=O)(N)O
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FWE - HAE C2 H5 N O2 CC(=O)NO
2 5OL4 - 9XN H4 N O2 P S NP(=S)(O)O
3 4UBP Ki = 2.6 uM HAE C2 H5 N O2 CC(=O)NO
4 4AC7 - FLC C6 H5 O7 C(C(=O)[O-....
5 4CEX - F F [F-]
6 3UBP - 2PA H5 N2 O2 P NP(=O)(N)O
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HAE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 HAE 1 1
2 NHY 0.466667 0.633333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UBP; Ligand: HAE; Similar sites found with APoc: 24
This union binding pocket(no: 1) in the query (biounit: 4ubp.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5HSA FAS 4.9505
2 3HGM ATP 6.12245
3 3ICS FAD 7.92079
4 3ICR FAD 7.92079
5 4LS3 HIS 7.92079
6 4GBD MCF 7.93651
7 3NTA FAD 8.73016
8 2A8X FAD 8.91089
9 4C6F DOR 9.90099
10 4C6F NCD 9.90099
11 3GIQ G01 10.8911
12 2RIO ADP 10.8911
13 6H3O FAD 11.1111
14 4GJ3 0XP 11.2583
15 2HJ9 AI2 12.2172
16 2F5Z FAD 12.6984
17 4LCQ URQ 12.6984
18 3RNM FAD 13.4921
19 3URB DPF 13.4921
20 2EG7 OTD 13.8614
21 4EMJ FAD 21.4953
22 2GMH BHG 23.0159
23 2FVK DUC 23.7624
24 2A1X AKG 27.7228
Pocket No.: 2; Query (leader) PDB : 4UBP; Ligand: HAE; 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: 4ubp.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4UBP; Ligand: HAE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4ubp.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4UBP; Ligand: HAE; Similar sites found with APoc: 3
This union binding pocket(no: 4) in the query (biounit: 4ubp.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1O5R FR9 9.90099
2 4EMI FAD 12.8713
3 4ZJS 4P0 20.6349
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