Receptor
PDB id Resolution Class Description Source Keywords
2F9W 1.9 Å EC: 2.7.1.33 STRUCTURE OF THE TYPE III COAA FROM PSEUDOMONAS AERUGINOSA PSEUDOMONAS AERUGINOSA PANTOTHENATE KINASE COAA PAN PANTOTHENATE TRANSFERASE
Ref.: PROKARYOTIC TYPE II AND TYPE III PANTOTHENATE KINAS SAME MONOMER FOLD CREATES DIMERS WITH DISTINCT CATA PROPERTIES. STRUCTURE V. 14 1251 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:4001;
B:4002;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GOL B:5002;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PAU A:6001;
A:6002;
Valid;
Valid;
none;
none;
submit data
219.235 C9 H17 N O5 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2F9W 1.9 Å EC: 2.7.1.33 STRUCTURE OF THE TYPE III COAA FROM PSEUDOMONAS AERUGINOSA PSEUDOMONAS AERUGINOSA PANTOTHENATE KINASE COAA PAN PANTOTHENATE TRANSFERASE
Ref.: PROKARYOTIC TYPE II AND TYPE III PANTOTHENATE KINAS SAME MONOMER FOLD CREATES DIMERS WITH DISTINCT CATA PROPERTIES. STRUCTURE V. 14 1251 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2F9W - PAU C9 H17 N O5 CC(C)(CO)[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2F9W - PAU C9 H17 N O5 CC(C)(CO)[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2F9W - PAU C9 H17 N O5 CC(C)(CO)[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PAU; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 PAU 1 1
2 PNY 0.604167 0.857143
3 PAZ 0.58 0.811321
4 PCO 0.568627 0.875
5 PN4 0.557692 0.823529
6 ENV 0.517857 0.84
7 ENW 0.5 0.843137
8 0JR 0.453125 0.777778
9 OPI 0.423729 0.86
10 SH2 0.42029 0.704918
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2F9W; Ligand: PAU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2f9w.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2F9W; Ligand: PAU; Similar sites found: 34
This union binding pocket(no: 2) in the query (biounit: 2f9w.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LW4 TLP 0.02081 0.40039 0.738007
2 2HK5 1BM 0.01448 0.41002 1.11111
3 5HCY 60D 0.02921 0.41831 1.47601
4 4QTB 38Z 0.01936 0.41408 1.84502
5 4J75 TYM 0.0332 0.4019 2.21402
6 1V47 ADX 0.009145 0.42 2.58303
7 4IJP 1EH 0.01104 0.4159 2.58303
8 1V0O INR 0.01796 0.40358 2.58303
9 4GBM A3P 0.02595 0.40051 2.95203
10 4H3Q ANP 0.009583 0.4224 3.03867
11 5N87 N66 0.02377 0.41641 3.32103
12 4E93 GUI 0.02567 0.41134 3.32103
13 1Q8Y ADP 0.02187 0.40104 3.32103
14 1VHT BA3 0.01244 0.40556 3.66972
15 1KZN CBN 0.02119 0.4 3.90244
16 5O4J PJL 0.02179 0.41734 4.05904
17 5O4J 9KH 0.02549 0.4148 4.05904
18 5O4J SAH 0.02549 0.4148 4.05904
19 4LOO SB4 0.01367 0.4076 4.05904
20 5FBN 5WF 0.03484 0.40655 4.42804
21 3VGL ANP 0.01729 0.40062 4.42804
22 2GKS ADP 0.01517 0.41071 4.79705
23 2XVD AS6 0.0257 0.40769 4.79705
24 2GSD NAD 0.03691 0.40727 5.16605
25 5KO1 6UY 0.007786 0.41765 5.90406
26 4ADC PLP 0.02806 0.40027 6.89655
27 4E3Q PMP 0.009706 0.4062 7.01107
28 3IHG VAK 0.01712 0.40277 7.01107
29 4OCT AKG 0.005095 0.41964 7.20721
30 5HSA FAS 0.04477 0.40822 8.11808
31 4WHZ 3NL 0.02011 0.43049 8.31169
32 4J4V SVR 0.01281 0.40704 9.27419
33 1GQ2 OXL 0.01504 0.40217 10.3321
34 5UKL SIX 0.0211 0.41082 18.8192
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