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 (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: PAU; Similar ligands found: 142
No: Ligand Similarity coefficient
1 P4F 0.9301
2 4BX 0.9022
3 AGP 0.9007
4 ZZU 0.8995
5 CIR 0.8992
6 E8U 0.8983
7 EYJ 0.8971
8 GHQ 0.8939
9 CSN 0.8914
10 ARG 0.8905
11 GGB 0.8900
12 0A9 0.8897
13 NPI 0.8893
14 ITW 0.8890
15 0A1 0.8883
16 MLY 0.8882
17 3CX 0.8881
18 DX5 0.8867
19 DTR 0.8867
20 AAN 0.8856
21 GVA 0.8855
22 YOF 0.8854
23 DAH 0.8852
24 KYN 0.8851
25 BSA 0.8842
26 TAG 0.8836
27 4FE 0.8820
28 RES 0.8820
29 M5E 0.8814
30 DED 0.8811
31 DHC 0.8810
32 TRP 0.8806
33 NIY 0.8800
34 API 0.8792
35 IPE 0.8787
36 PML 0.8785
37 FHC 0.8779
38 SOR 0.8772
39 EYY 0.8758
40 HLP 0.8758
41 2OR 0.8756
42 HPP 0.8755
43 IPR 0.8752
44 EIP 0.8752
45 S7A 0.8749
46 J4K 0.8748
47 XI7 0.8747
48 TA6 0.8745
49 26P 0.8743
50 5SP 0.8739
51 XDK 0.8734
52 HFA 0.8734
53 ILO 0.8722
54 DUR 0.8719
55 EYV 0.8715
56 G6Q 0.8709
57 S6P 0.8709
58 SNR 0.8699
59 NFZ 0.8699
60 MLZ 0.8696
61 58X 0.8692
62 3EB 0.8689
63 PPT 0.8689
64 GNW 0.8686
65 P93 0.8685
66 DTY 0.8685
67 F6R 0.8675
68 3LJ 0.8674
69 6C5 0.8673
70 78U 0.8673
71 HC4 0.8668
72 IOS 0.8668
73 JZA 0.8660
74 DPN 0.8659
75 DXP 0.8659
76 R5P 0.8658
77 GZ2 0.8658
78 Q06 0.8656
79 5TO 0.8655
80 PA5 0.8655
81 33S 0.8653
82 FUD 0.8651
83 HL4 0.8651
84 IOP 0.8649
85 5DS 0.8648
86 27L 0.8646
87 6C9 0.8639
88 SYE 0.8639
89 6PG 0.8636
90 DDU 0.8636
91 DCZ 0.8635
92 1PS 0.8633
93 ENO 0.8633
94 TSR 0.8633
95 TMG 0.8632
96 8YH 0.8627
97 5O5 0.8627
98 YIH 0.8627
99 5AD 0.8624
100 DE3 0.8623
101 THU 0.8622
102 27K 0.8619
103 MES 0.8619
104 N1E 0.8618
105 K80 0.8615
106 PHE 0.8614
107 DMA 0.8613
108 36M 0.8612
109 DHY 0.8612
110 R10 0.8611
111 HL6 0.8608
112 37E 0.8606
113 6TZ 0.8606
114 IAR 0.8605
115 WVV 0.8605
116 R9V 0.8604
117 TZP 0.8603
118 PMV 0.8598
119 MD6 0.8596
120 9BF 0.8596
121 LL2 0.8595
122 ATX 0.8594
123 G3M 0.8594
124 5LI 0.8590
125 6FR 0.8587
126 0QA 0.8583
127 EUH 0.8583
128 NCT 0.8583
129 SG3 0.8576
130 FCD 0.8576
131 3IB 0.8575
132 4ZD 0.8574
133 PTB 0.8574
134 TYR 0.8563
135 HNM 0.8562
136 E0O 0.8562
137 0XR 0.8558
138 4TP 0.8557
139 X6P 0.8547
140 289 0.8547
141 CTN 0.8530
142 5GT 0.8523
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: 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 Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2F9W; Ligand: PAU; 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: 2f9w.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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