Receptor
PDB id Resolution Class Description Source Keywords
1XK9 2.1 Å EC: 2.4.2.- PSEUDOMANAS EXOTOXIN A IN COMPLEX WITH THE PJ34 INHIBITOR PSEUDOMONAS AERUGINOSA TOXIN ADP-RIBOSYLATION INHIBITOR TRANSFERASE
Ref.: STRUCTURE-FUNCTION ANALYSIS OF WATER-SOLUBLE INHIBI THE CATALYTIC DOMAIN OF EXOTOXIN A FROM PSEUDOMONAS AERUGINOSA BIOCHEM.J. V. 385 667 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P34 A:1001;
B:2001;
Valid;
Valid;
none;
none;
Ki = 140 nM
295.336 C17 H17 N3 O2 CN(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XK9 2.1 Å EC: 2.4.2.- PSEUDOMANAS EXOTOXIN A IN COMPLEX WITH THE PJ34 INHIBITOR PSEUDOMONAS AERUGINOSA TOXIN ADP-RIBOSYLATION INHIBITOR TRANSFERASE
Ref.: STRUCTURE-FUNCTION ANALYSIS OF WATER-SOLUBLE INHIBI THE CATALYTIC DOMAIN OF EXOTOXIN A FROM PSEUDOMONAS AERUGINOSA BIOCHEM.J. V. 385 667 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1AER - TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
2 1XK9 Ki = 140 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
3 6EDG - P34 C17 H17 N3 O2 CN(C)CC(=O....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1AER - TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
2 1XK9 Ki = 140 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
3 6EDG - P34 C17 H17 N3 O2 CN(C)CC(=O....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3NY6 - V30 C12 H15 N3 O3 S2 Cc1c(sc2c1....
2 3ESS ic50 = 411 nM 18N C12 H7 N O2 c1cc2cccc3....
3 2Q6M Kd = 0.51 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
4 1AER - TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
5 1XK9 Ki = 140 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
6 6EDG - P34 C17 H17 N3 O2 CN(C)CC(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: P34; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 P34 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: P34; Similar ligands found: 202
No: Ligand Similarity coefficient
1 5TQ 0.9314
2 OAQ 0.9222
3 IRH 0.9175
4 9X0 0.9159
5 QUE 0.9117
6 OUA 0.9106
7 KMP 0.9101
8 OUG 0.9097
9 5MX 0.9096
10 338 0.9078
11 FO2 0.9063
12 BHF 0.9060
13 J8G 0.9049
14 BZC 0.9048
15 HWB 0.9046
16 3TI 0.9033
17 0RB 0.9032
18 MYU 0.9032
19 DH2 0.9030
20 M16 0.8997
21 QAD 0.8996
22 7LU 0.8984
23 64F 0.8982
24 0O7 0.8979
25 C96 0.8962
26 LU2 0.8952
27 MYC 0.8951
28 OT4 0.8945
29 2UV 0.8938
30 MRI 0.8933
31 7FC 0.8931
32 BO1 0.8924
33 H32 0.8920
34 5XK 0.8919
35 34L 0.8918
36 OSY 0.8916
37 X8E 0.8910
38 F08 0.8909
39 NAR 0.8906
40 SDN 0.8898
41 CWE 0.8895
42 32F 0.8889
43 6B5 0.8884
44 76Z 0.8881
45 A64 0.8879
46 6JP 0.8872
47 T5J 0.8870
48 1V0 0.8868
49 1UR 0.8868
50 DQH 0.8867
51 AGI 0.8855
52 SNP 0.8853
53 8E3 0.8850
54 29F 0.8845
55 6JM 0.8842
56 06R 0.8838
57 907 0.8835
58 KWD 0.8835
59 FX5 0.8831
60 SAK 0.8831
61 3JD 0.8830
62 6BK 0.8828
63 J8D 0.8827
64 BUX 0.8827
65 DTQ 0.8826
66 8EC 0.8826
67 RNP 0.8825
68 GJW 0.8824
69 BBO 0.8824
70 X2L 0.8821
71 O9T 0.8821
72 J2W 0.8820
73 ECZ 0.8815
74 334 0.8812
75 5EZ 0.8810
76 TCW 0.8809
77 5WW 0.8808
78 8E6 0.8804
79 PW8 0.8803
80 C17 0.8799
81 HUL 0.8798
82 GA6 0.8796
83 IY5 0.8795
84 KXN 0.8794
85 O9Q 0.8791
86 2ZI 0.8789
87 MXM 0.8785
88 YEX 0.8782
89 X8I 0.8779
90 1UW 0.8779
91 0NH 0.8777
92 TOL 0.8776
93 BL4 0.8776
94 3WL 0.8776
95 6X1 0.8773
96 O9Z 0.8772
97 PMU 0.8769
98 3G5 0.8768
99 1CE 0.8766
100 F36 0.8765
101 7FZ 0.8764
102 4HG 0.8763
103 KC6 0.8761
104 WUL 0.8754
105 FNT 0.8751
106 2OO 0.8749
107 NU3 0.8742
108 57U 0.8737
109 D64 0.8737
110 35K 0.8735
111 SGW 0.8734
112 4KN 0.8732
113 0H5 0.8730
114 C3G 0.8729
115 123 0.8727
116 EBB 0.8724
117 MRE 0.8724
118 BJ4 0.8723
119 F70 0.8722
120 1R5 0.8719
121 Q7U 0.8718
122 1UA 0.8717
123 1V8 0.8716
124 6XR 0.8712
125 GN5 0.8709
126 DN8 0.8705
127 YJX 0.8701
128 4B8 0.8698
129 S1C 0.8697
130 1UT 0.8690
131 97K 0.8689
132 797 0.8689
133 5XM 0.8679
134 UN9 0.8678
135 802 0.8677
136 B06 0.8677
137 0HV 0.8675
138 HCC 0.8671
139 MN QAY 0.8670
140 4AJ 0.8670
141 DX8 0.8665
142 6QX 0.8665
143 68C 0.8664
144 FSE 0.8661
145 CC6 0.8660
146 9PP 0.8660
147 OSG 0.8659
148 3XL 0.8658
149 C95 0.8656
150 8M5 0.8653
151 YK9 0.8652
152 3MI 0.8652
153 AO 0.8650
154 D7D 0.8649
155 Q11 0.8644
156 6FX 0.8643
157 08C 0.8641
158 KWK 0.8638
159 XZ1 0.8637
160 PNW 0.8631
161 E3U 0.8630
162 5LP 0.8628
163 M3W 0.8625
164 IE6 0.8625
165 AX1 0.8621
166 36K 0.8616
167 79X 0.8615
168 A63 0.8615
169 PNJ 0.8613
170 74Z 0.8609
171 TXS 0.8609
172 Q12 0.8608
173 F38 0.8607
174 88S 0.8606
175 ICD 0.8605
176 W2E 0.8600
177 Q92 0.8598
178 0SX 0.8596
179 57D 0.8593
180 ML1 0.8592
181 O53 0.8589
182 QDR 0.8589
183 68Q 0.8588
184 6XC 0.8582
185 HAN 0.8581
186 3JC 0.8580
187 5YA 0.8579
188 E9L 0.8579
189 DX2 0.8579
190 OSD 0.8576
191 2QV 0.8574
192 FL8 0.8571
193 3RC 0.8569
194 A92 0.8567
195 K8W 0.8563
196 041 0.8560
197 3I6 0.8555
198 JZR 0.8554
199 6JO 0.8554
200 CDJ 0.8552
201 AP6 0.8534
202 147 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XK9; Ligand: P34; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1xk9.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4BUY F37 None
Pocket No.: 2; Query (leader) PDB : 1XK9; Ligand: P34; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 1xk9.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1TOX NAD 26.0465
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