Receptor
PDB id Resolution Class Description Source Keywords
4CEX 1.59 Å EC: 3.5.1.5 1.59 A RESOLUTION FLUORIDE INHIBITED SPOROSARCINA PASTEURII SPOROSARCINA PASTEURII HYDROLASE NAF
Ref.: FLUORIDE INHIBITION OF SPOROSARCINA PASTEURII UREAS STRUCTURE AND THERMODYNAMICS. J.BIOL.INORG.CHEM. V. 19 1243 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1103;
A:1101;
C:1578;
A:1102;
C:1576;
C:1577;
B:1128;
C:1573;
C:1574;
B:1127;
C:1575;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
NI C:601;
C:600;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
58.693 Ni [Ni+2...
SO4 C:1579;
B:1129;
C:1580;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
F C:1572;
C:1571;
 Valid;
Valid;
 none;
none;
 submit data
18.998 F [F-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6H8J 1.45 Å EC: 3.5.1.5 1.45 A RESOLUTION OF SPOROSARCINA PASTEURII UREASE INHIBITED PRESENCE OF NBPTO SPOROSARCINA PASTEURII HYDROLASE
Ref.: INSIGHTS INTO UREASE INHIBITION BY N-( N-BUTYL) PHO TRIAMIDE THROUGH AN INTEGRATED STRUCTURAL AND KINET APPROACH. J.AGRIC.FOOD CHEM. V. 67 2127 2019
Members (8)
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 6H8J Ki = 0.62 nM 2PA H5 N2 O2 P NP(=O)(N)O
4 4AC7 - FLC C6 H5 O7 C(C(=O)[O-....
5 4CEX - F F [F-]
6 6RKG - 2PA H5 N2 O2 P NP(=O)(N)O
7 6RP1 - 2PA H5 N2 O2 P NP(=O)(N)O
8 3UBP - 2PA H5 N2 O2 P NP(=O)(N)O
70% Homology Family (8)
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 6H8J Ki = 0.62 nM 2PA H5 N2 O2 P NP(=O)(N)O
4 4AC7 - FLC C6 H5 O7 C(C(=O)[O-....
5 4CEX - F F [F-]
6 6RKG - 2PA H5 N2 O2 P NP(=O)(N)O
7 6RP1 - 2PA H5 N2 O2 P NP(=O)(N)O
8 3UBP - 2PA H5 N2 O2 P NP(=O)(N)O
50% Homology Family (9)
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 6H8J Ki = 0.62 nM 2PA H5 N2 O2 P NP(=O)(N)O
5 4AC7 - FLC C6 H5 O7 C(C(=O)[O-....
6 4CEX - F F [F-]
7 6RKG - 2PA H5 N2 O2 P NP(=O)(N)O
8 6RP1 - 2PA H5 N2 O2 P NP(=O)(N)O
9 3UBP - 2PA H5 N2 O2 P NP(=O)(N)O
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: F; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 F 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: F; Similar ligands found: 7
No: Ligand Similarity coefficient
1 RU 1.0000
2 AM 1.0000
3 ZCM 1.0000
4 LA 1.0000
5 4PU 1.0000
6 CD 1.0000
7 YB 1.0000
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6H8J; Ligand: 2PA; 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: 6h8j.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6H8J; Ligand: 2PA; 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: 6h8j.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6H8J; Ligand: 2PA; 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: 6h8j.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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