Receptor
PDB id Resolution Class Description Source Keywords
3UBP 2 Å EC: 3.5.1.5 DIAMIDOPHOSPHATE INHIBITED BACILLUS PASTEURII UREASE SPOROSARCINA PASTEURII UREASE BACILLUS PASTEURII NICKEL DIAMIDOPHOSPHATE METALLHYDROLASE
Ref.: A NEW PROPOSAL FOR UREASE MECHANISM BASED ON THE CR STRUCTURES OF THE NATIVE AND INHIBITED ENZYME FROM PASTEURII: WHY UREA HYDROLYSIS COSTS TWO NICKELS. STRUCTURE FOLD.DES. V. 7 205 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2PA C:902;
 Valid;
 none;
 submit data
96.026 H5 N2 O2 P NP(=O...
NI C:900;
C:901;
 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
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: 2PA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2PA 1 1
2 9XN 0.454545 0.758621
Similar Ligands (3D)
Ligand no: 1; Ligand: 2PA; Similar ligands found: 59
No: Ligand Similarity coefficient
1 GB 1.0000
2 BF4 1.0000
3 FPO 1.0000
4 WO6 1.0000
5 TBU 1.0000
6 PO4 1.0000
7 03S 1.0000
8 2HP 1.0000
9 FUS 1.0000
10 PEJ 1.0000
11 ART 1.0000
12 TMO 0.9970
13 HSW 0.9609
14 CNH 0.9582
15 TAN 0.9562
16 TB0 0.9508
17 VSO 0.9468
18 8FH 0.9441
19 2A3 0.9366
20 MMQ 0.9349
21 ETF 0.9312
22 LAC 0.9196
23 BEF 0.9128
24 GOL 0.9111
25 GXV 0.9111
26 78T 0.9089
27 2PO 0.9088
28 GOA 0.9079
29 IPA 0.9077
30 MCH 0.9041
31 AF3 0.9014
32 PPI 0.9010
33 F50 0.9003
34 HVB 0.8983
35 FAH 0.8969
36 PYR 0.8930
37 NIE 0.8919
38 HBS 0.8881
39 F3V 0.8881
40 ALA 0.8879
41 ACM 0.8870
42 ACT 0.8861
43 GLY 0.8840
44 2OP 0.8834
45 SEY 0.8826
46 TSZ 0.8823
47 ALQ 0.8812
48 AKR 0.8779
49 HBR 0.8765
50 DZZ 0.8744
51 R3W 0.8737
52 GLV 0.8731
53 OXM 0.8727
54 VN4 0.8726
55 HAE 0.8676
56 DAL 0.8666
57 2A1 0.8662
58 KCS 0.8622
59 TAY 0.8603
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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