Receptor
PDB id Resolution Class Description Source Keywords
1NKI 0.95 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF THE FOSFOMYCIN RESISTANCE PROTEIN A (FO CONTAINING BOUND PHOSPHONOFORMATE PSEUDOMONAS AERUGINOSA POTASSIUM BINDING LOOP MANGANESE BINDING TRANSFERASE
Ref.: PHOSPHONOFORMATE: A MINIMAL TRANSITION STATE ANALOG INHIBITOR OF THE FOSFOMYCIN RESISTANCE PROTEIN, FOS BIOCHEMISTRY V. 43 13666 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:3002;
B:3001;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
MN A:4004;
B:4003;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
PPF A:5001;
B:5002;
Valid;
Valid;
none;
none;
Kd ~ 0.2 uM
126.005 C H3 O5 P C(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NKI 0.95 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF THE FOSFOMYCIN RESISTANCE PROTEIN A (FO CONTAINING BOUND PHOSPHONOFORMATE PSEUDOMONAS AERUGINOSA POTASSIUM BINDING LOOP MANGANESE BINDING TRANSFERASE
Ref.: PHOSPHONOFORMATE: A MINIMAL TRANSITION STATE ANALOG INHIBITOR OF THE FOSFOMYCIN RESISTANCE PROTEIN, FOS BIOCHEMISTRY V. 43 13666 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 54 families.
1 1NKI Kd ~ 0.2 uM PPF C H3 O5 P C(=O)(O)P(....
2 1LQP - FCN C3 H7 O4 P C[C@H]1[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 1NKI Kd ~ 0.2 uM PPF C H3 O5 P C(=O)(O)P(....
2 1LQP - FCN C3 H7 O4 P C[C@H]1[C@....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1NKI Kd ~ 0.2 uM PPF C H3 O5 P C(=O)(O)P(....
2 1LQP - FCN C3 H7 O4 P C[C@H]1[C@....
3 5V3D - FCN C3 H7 O4 P C[C@H]1[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PPF; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PPF 1 1
2 PAE 0.444444 0.724138
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NKI; Ligand: PPF; Similar sites found: 64
This union binding pocket(no: 1) in the query (biounit: 1nki.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MNS 2AX 0.001569 0.49714 None
2 2BOS GLA GAL GLC 0.00357 0.43809 None
3 2BOS GLA GAL 0.003612 0.43695 None
4 2Z77 HE7 0.01272 0.42802 None
5 5IXH OTP 0.02326 0.42784 None
6 4MA6 28E 0.005365 0.41815 None
7 1Y7P RIP 0.003308 0.42456 1.48148
8 5ML3 DL3 0.02641 0.42013 1.48148
9 4FE2 ASP 0.01357 0.40061 1.48148
10 4CNO 9PY 0.00368 0.42857 2.22222
11 5HV0 AKG 0.01316 0.40888 2.22222
12 1FDQ HXA 0.01796 0.42009 2.29008
13 5T7I LAT NAG GAL 0.001437 0.44868 2.96296
14 4LIT AKG 0.005024 0.42227 2.96296
15 3NNT DQA 0.004781 0.40468 2.96296
16 4BVM PLM 0.01898 0.41009 3.00752
17 4BVM VCA 0.02962 0.40162 3.00752
18 4FHD EEM 0.01878 0.42276 3.7037
19 5DEY 59T 0.03795 0.42227 3.7037
20 5T8U LPA 0.01254 0.40772 3.7037
21 4YLZ LAT NAG GAL 0.002881 0.42229 4.44444
22 5BYZ 4WE 0.02333 0.41652 4.44444
23 5DQ8 FLF 0.02086 0.41109 4.44444
24 2GJ5 VD3 0.04394 0.40797 4.44444
25 2R5V HHH 0.0001612 0.45906 5.18518
26 3MTX PGT 0.01458 0.42865 5.18518
27 4XIZ LPP 0.0348 0.40943 5.18518
28 4D2S DYK 0.0144 0.40472 5.18518
29 4WN5 MVC 0.02916 0.40197 5.21739
30 5BVB DOG 0.007486 0.42332 5.30303
31 2XMY CDK 0.00274 0.49408 5.7047
32 1REQ DCA 0.02064 0.4316 5.92593
33 1GP6 DH2 0.01164 0.42584 5.92593
34 1GP6 SIN 0.01164 0.42584 5.92593
35 1GP6 QUE 0.01241 0.42584 5.92593
36 4EE7 PIS 0.004743 0.41814 5.92593
37 5EPQ OLA 0.01483 0.40835 5.92593
38 4D06 NAR 0.02601 0.403 5.92593
39 1SQI 869 0.00004599 0.45517 6.66667
40 4UHL VFV 0.04254 0.40574 7.40741
41 3OYW TDG 0.006977 0.41261 7.46269
42 2HZQ STR 0.006407 0.41669 8.04598
43 5ISY NAD 0.01146 0.40968 8.14815
44 3ZGJ RMN 0.00007235 0.50876 8.88889
45 4IGQ OGA 0.003178 0.43834 8.88889
46 1F1V DHY 0.005734 0.4124 8.88889
47 1TFZ 869 0.00009685 0.42166 9.62963
48 5KWY C3S 0.02092 0.40077 9.62963
49 2WL9 MBD 0.003832 0.42707 10.3704
50 4QJP V1F 0.03048 0.40388 10.3704
51 5U98 1KX 0.01218 0.44148 11.1111
52 4DC2 ADE 0.01251 0.40336 11.1111
53 1KW6 BPY 0.003945 0.41667 11.8519
54 3HPY MCT 0.005152 0.419 12.5926
55 4Y24 TD2 0.008367 0.41407 12.5926
56 2VFT SOR 0.00312 0.41632 14.0741
57 3GM5 CIT 0.01037 0.40556 14.8148
58 1QY1 PRZ 0.01626 0.41357 18.5185
59 4P25 FUC GAL NAG FUC 0.005979 0.43031 27.4074
60 3OUM TOF 0.004326 0.42364 33.3333
61 2IGA XX3 0.001602 0.45922 35.5556
62 2IGA XXP 0.009505 0.41372 35.5556
63 2P7Q GG6 0.000005496 0.56297 45.8647
64 4JH6 FCN 0.000000004873 0.68287 48.8889
Pocket No.: 2; Query (leader) PDB : 1NKI; Ligand: PPF; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1nki.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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