Receptor
PDB id Resolution Class Description Source Keywords
5OL4 1.28 Å EC: 3.5.1.5 1.28 A RESOLUTION OF SPOROSARCINA PASTEURII UREASE INHIBITED PRESENCE OF NBPT SPOROSARCINA PASTEURII UREASE NICKEL NBPT ENZYME HYDROLASE
Ref.: UREASE INHIBITION IN THE PRESENCE OF N-(N-BUTYL)THIOPHOSPHORIC TRIAMIDE, A SUICIDE SUBST STRUCTURE AND KINETICS. BIOCHEMISTRY V. 56 5391 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO C:606;
C:607;
B:202;
A:203;
C:609;
C:608;
A:204;
C:603;
A:206;
C:605;
C:604;
A:207;
B:201;
A:205;
A:201;
B:203;
A:202;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
NI C:602;
C:601;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
58.693 Ni [Ni+2...
9XN C:612;
 Valid;
 none;
 submit data
113.076 H4 N O2 P S NP(=S...
SO4 C:610;
B:204;
C:611;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
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: 9XN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 9XN 1 1
2 2PA 0.454545 0.758621
Similar Ligands (3D)
Ligand no: 1; Ligand: 9XN; Similar ligands found: 49
No: Ligand Similarity coefficient
1 03S 1.0000
2 PEJ 0.9953
3 ART 0.9926
4 GB 0.9918
5 WO6 0.9916
6 2HP 0.9880
7 FUS 0.9851
8 TBU 0.9793
9 PO4 0.9777
10 FPO 0.9767
11 BF4 0.9719
12 TMO 0.9700
13 CNH 0.9541
14 TAN 0.9532
15 TB0 0.9527
16 HSW 0.9358
17 VSO 0.9308
18 8FH 0.9236
19 MMQ 0.9218
20 ETF 0.9198
21 1BP 0.9179
22 2A3 0.9162
23 MCH 0.9060
24 LAC 0.9015
25 HVB 0.8918
26 PPI 0.8914
27 78T 0.8893
28 BEF 0.8870
29 GOA 0.8866
30 TSZ 0.8863
31 2PO 0.8853
32 FAH 0.8837
33 IPA 0.8836
34 F50 0.8823
35 GXV 0.8820
36 GLY 0.8811
37 AKR 0.8790
38 ALA 0.8789
39 NIE 0.8724
40 F3V 0.8713
41 VN4 0.8713
42 DZZ 0.8711
43 AF3 0.8705
44 PYR 0.8677
45 GLV 0.8660
46 ACM 0.8627
47 HBR 0.8625
48 SEY 0.8620
49 ACT 0.8581
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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