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Receptor
PDB id Resolution Class Description Source Keywords
1FWE 2 Å EC: 3.5.1.5 KLEBSIELLA AEROGENES UREASE, C319A VARIANT WITH ACETOHYDROXA (AHA) BOUND KLEBSIELLA AEROGENES HYDROLASE(UREA AMIDO) MUTANT INHIBITOR-BOUND NICKEL METALHYDROLASE
Ref.: STRUCTURES OF CYS319 VARIANTS AND ACETOHYDROXAMATE-KLEBSIELLA AEROGENES UREASE. BIOCHEMISTRY V. 36 8164 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HAE C:989;
Valid;
none;
submit data
75.067 C2 H5 N O2 CC(=O...
NI C:574;
C:575;
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
1FWE 2 Å EC: 3.5.1.5 KLEBSIELLA AEROGENES UREASE, C319A VARIANT WITH ACETOHYDROXA (AHA) BOUND KLEBSIELLA AEROGENES HYDROLASE(UREA AMIDO) MUTANT INHIBITOR-BOUND NICKEL METALHYDROLASE
Ref.: STRUCTURES OF CYS319 VARIANTS AND ACETOHYDROXAMATE-KLEBSIELLA AEROGENES UREASE. BIOCHEMISTRY V. 36 8164 1997
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1FWE - HAE C2 H5 N O2 CC(=O)NO
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1FWE - HAE C2 H5 N O2 CC(=O)NO
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 : 1FWE; Ligand: HAE; Similar sites found with APoc: 21
This union binding pocket(no: 1) in the query (biounit: 1fwe.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3URB DPF 5
2 2P53 NNG 6.80628
3 3MTW M3R 7
4 4LAM 5CU 8
5 4C6F DOR 9.43396
6 4C6F NCD 9.43396
7 3EW2 BTN 11.1111
8 2EG7 OTD 12
9 3GIQ G01 12
10 4RDZ MYR 12
11 2WM1 13P 12.2642
12 4B0T ADP 13
13 4RDH AMP 13.1944
14 4GBD MCF 13.2075
15 4D79 ATP 14.1304
16 3RLF ANP 20
17 4LCQ URQ 20.7547
18 2FVK DUC 23
19 6DXS HJ7 25.4717
20 3K5X P8D 27
21 1O5R FR9 36
Pocket No.: 2; Query (leader) PDB : 1FWE; 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: 1fwe.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1FWE; 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: 1fwe.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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