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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: 11
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 8H6 0.467742 0.777778
9 0JR 0.453125 0.777778
10 OPI 0.423729 0.86
11 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 with APoc: 59
This union binding pocket(no: 1) in the query (biounit: 2f9w.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5H68 AGS 0.738007
2 2HK5 1BM 1.11111
3 4V03 ADP 1.55642
4 2OG7 SIN 1.84502
5 5NUF NAD 1.84502
6 5CMK GLU 1.9305
7 1JS8 MAN MAN BMA 2.21402
8 5XFV FMN 2.21402
9 1CZI PRO PHI SMC NOR 2.21402
10 3DLS ADP 2.21402
11 5JZJ AN2 2.21402
12 6CMJ F6J 2.21402
13 2VHJ ADP 2.58303
14 4MIG G3F 2.58303
15 6GAS FAD 2.58303
16 5X68 FAD 2.58303
17 1ZH8 NAP 2.58303
18 4EUU BX7 2.58303
19 1RRM APR 2.58303
20 2FLI DX5 2.72727
21 4Z87 5GP 2.95203
22 2CSN CKI 2.95203
23 2WOE AR6 2.95203
24 3C3N FMN 2.95203
25 6FRN FMN 3.32103
26 1IR3 ANP 3.32103
27 2YPI PGA 3.64372
28 1WAP TRP 4
29 3Q9T FAY 4.05904
30 5O4J SAH 4.05904
31 5O4J 9KH 4.05904
32 5O4J PJL 4.05904
33 5T8O 76Z 4.05904
34 4CNK FAD 4.79705
35 6FYL 3NG 4.79705
36 2WU6 DKI 4.79705
37 5GZ9 ANP 4.79705
38 3AFH GSU 5.16605
39 2RGH FAD 5.53506
40 1Q3Q ANP 5.53506
41 2Z6C FMN 6.20155
42 5TPR NAD 6.53153
43 4E3Q PMP 7.01107
44 6AMI TRP 7.01107
45 4E5N NAD 7.74908
46 1YNH SUO 7.74908
47 1QAW TRP 8.10811
48 5LXT GTP 8.11808
49 5HSA FAS 8.11808
50 5J60 FAD 8.11808
51 2JLD AG1 8.48709
52 2QTR NXX 8.99471
53 4J4V SVR 9.27419
54 3FV1 DYH 9.76562
55 1JCM 137 10.0386
56 4J56 FAD 11.4035
57 2IO8 ADP 11.8081
58 2OHH FMN 11.8081
59 6GG9 FMN 12.963
Pocket No.: 2; Query (leader) PDB : 2F9W; Ligand: PAU; Similar sites found with APoc: 40
This union binding pocket(no: 2) in the query (biounit: 2f9w.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1LW4 TLP 0.738007
2 5HCY 60D 1.47601
3 4QTB 38Z 1.84502
4 1P1C SAH 2.01005
5 6BQC LOP 2.21402
6 6GW4 CHO 2.21402
7 4J75 TYM 2.21402
8 1V47 ADX 2.58303
9 4IJP 1EH 2.58303
10 1V0O INR 2.58303
11 2NVA PL2 2.95203
12 4GBM A3P 2.95203
13 1JGT APC 2.95203
14 4H3Q ANP 3.03867
15 5N87 N66 3.32103
16 4E93 GUI 3.32103
17 5W4W 9WG 3.32103
18 2B9I ADP 3.32103
19 1Q8Y ADP 3.32103
20 1VHT BA3 3.66972
21 2H29 DND 3.7037
22 4LOO SB4 4.05904
23 6GVZ CHO 4.42804
24 5FBN 5WF 4.42804
25 3VGL ANP 4.42804
26 2GKS ADP 4.79705
27 5TS5 FAD 4.79705
28 4XYB NDP 4.79705
29 2GSD NAD 5.16605
30 6G28 AR6 5.16605
31 2J3M PRI 5.53506
32 5KO1 6UY 5.90406
33 4ADC PLP 6.89655
34 3IHG VAK 7.01107
35 4OCT AKG 7.20721
36 4UX9 ANP 8.11808
37 4WHZ 3NL 8.31169
38 1GQ2 OXL 10.3321
39 2V2G BEZ 11.588
40 5UKL SIX 18.8192
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