Receptor
PDB id Resolution Class Description Source Keywords
2VZT 2.2 Å EC: 3.2.1.165 COMPLEX OF AMYCOLATOPSIS ORIENTALIS EXO-CHITOSANASE CSXA E54 PNP-BETA-D-GLUCOSAMINE AMYCOLATOPSIS ORIENTALIS GH2 CSXA PNP-GLUCOSAMINE GLYCOSIDE HYDROLASE EXO-BETA-D-GLUCOSAMINIDASE HYDROLASE
Ref.: THE STRUCTURAL BASIS OF SUBSTRATE RECOGNITION IN AN EXO-BETA-D-GLUCOSAMINIDASE INVOLVED IN CHITOSAN HYD J.MOL.BIOL. V. 385 131 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT B:1903;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CD A:1899;
A:1900;
B:1899;
B:1900;
B:1901;
B:1902;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
PNJ A:1901;
B:1904;
Valid;
Valid;
none;
none;
submit data
300.265 C12 H16 N2 O7 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2X05 2.3 Å EC: 3.2.1.165 INHIBITION OF THE EXO-BETA-D-GLUCOSAMINIDASE CSXA BY A GLUCOSAMINE-CONFIGURED CASTANOSPERMINE AND AN AMINO- A USTRALINE ANALOGUE AMYCOLATOPSIS ORIENTALIS EXO-BETA-D-GLUCOSAMINIDASE GLYCOSIDE HYDROLASE GH2 CSXA HYDROLASE GLYCOSIDASE
Ref.: INHIBITION OF THE EXO-BETA-D-GLUCOSAMINIDASE CSXA BY A GLUCOSAMINE-CONFIGURED CASTANOSPERMINE AND AN AMINO-AUSTRALINE ANALOGUE. ORG.BIOMOL.CHEM. V. 7 4169 2009
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2VZU - PNJ C12 H16 N2 O7 c1cc(ccc1[....
2 2VZS - GCS C6 H13 N O5 C([C@@H]1[....
3 2X09 Ki = 175 uM X09 C8 H16 N2 O3 C1C[N@]2[C....
4 2VZT - PNJ C12 H16 N2 O7 c1cc(ccc1[....
5 2X05 Ki = 610 nM X05 C8 H16 N2 O3 C1C[N@@]2C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2VZU - PNJ C12 H16 N2 O7 c1cc(ccc1[....
2 2VZS - GCS C6 H13 N O5 C([C@@H]1[....
3 2X09 Ki = 175 uM X09 C8 H16 N2 O3 C1C[N@]2[C....
4 2VZT - PNJ C12 H16 N2 O7 c1cc(ccc1[....
5 2X05 Ki = 610 nM X05 C8 H16 N2 O3 C1C[N@@]2C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2VZU - PNJ C12 H16 N2 O7 c1cc(ccc1[....
2 2VZS - GCS C6 H13 N O5 C([C@@H]1[....
3 2X09 Ki = 175 uM X09 C8 H16 N2 O3 C1C[N@]2[C....
4 2VZT - PNJ C12 H16 N2 O7 c1cc(ccc1[....
5 2X05 Ki = 610 nM X05 C8 H16 N2 O3 C1C[N@@]2C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PNJ; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 PNJ 1 1
2 KHP 0.709091 0.844828
3 PNW 0.644068 0.910714
4 MBE 0.644068 0.910714
5 GLA NPO 0.644068 0.910714
6 147 0.644068 0.910714
7 PNA 0.644068 0.910714
8 PNG 0.644068 0.910714
9 NBZ GLA 0.644068 0.910714
10 6ZC 0.542857 0.887097
11 LEC 0.542857 0.887097
12 RCB 0.534247 0.87931
13 NGB 0.527778 0.87931
14 NPJ 0.527778 0.87931
15 NSQ 0.5 0.680556
16 A2G NPO GAL 0.475 0.859375
17 JFZ 0.461538 0.77193
18 LEC NGA 0.457831 0.846154
19 6Y2 0.457831 0.846154
20 C3G 0.455882 0.758621
21 GAA 0.442857 0.928571
22 LAM 0.426966 0.836066
23 XTG 0.419753 0.793651
24 3XN 0.416667 0.776119
25 GP1 0.409836 0.677419
26 NFG 0.407895 0.828125
27 M2F 0.407895 0.828125
28 GAT 0.4 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: PNJ; Similar ligands found: 193
No: Ligand Similarity coefficient
1 BO1 0.9521
2 GAL PHB 0.9457
3 GAL NPO 0.9445
4 40W 0.9335
5 6T5 0.9189
6 KVQ 0.9186
7 BJ4 0.9165
8 KVN 0.9152
9 KVW 0.9145
10 MRE 0.9130
11 5YA 0.9109
12 338 0.9105
13 TYP 0.9103
14 6MY 0.9100
15 KUQ 0.9056
16 INI 0.9050
17 73E 0.9043
18 5WW 0.9029
19 3TI 0.9022
20 205 0.9019
21 CT7 0.9015
22 ECZ 0.9014
23 88X 0.9009
24 J90 0.8980
25 M3W 0.8979
26 VT3 0.8977
27 697 0.8972
28 IY5 0.8965
29 1V0 0.8950
30 2ZI 0.8948
31 GLC BGC 0.8942
32 QC1 0.8939
33 1UR 0.8937
34 8QE 0.8937
35 1UT 0.8932
36 NAR 0.8926
37 E9L 0.8913
38 QTJ 0.8911
39 F0C 0.8909
40 97K 0.8908
41 NU3 0.8903
42 NPZ 0.8898
43 3WJ 0.8898
44 1V8 0.8889
45 BXZ 0.8887
46 MHB 0.8886
47 T5J 0.8884
48 0QX 0.8882
49 CDJ 0.8876
50 TCW 0.8872
51 6BK 0.8867
52 IDD 0.8864
53 W8L 0.8862
54 H2W 0.8861
55 08C 0.8843
56 7ZO 0.8835
57 121 0.8826
58 801 0.8826
59 SGW 0.8820
60 SQM 0.8820
61 1FL 0.8818
62 122 0.8816
63 XYP XYP 0.8811
64 ZZ1 GAL 0.8810
65 BUX 0.8806
66 KTM 0.8802
67 9W7 0.8799
68 JFS 0.8797
69 OSY 0.8793
70 F36 0.8791
71 120 0.8785
72 P1Y 0.8783
73 EMU 0.8782
74 TH1 0.8782
75 TVZ 0.8779
76 KS2 0.8775
77 B1W 0.8775
78 NW1 0.8773
79 ZT4 0.8773
80 2UV 0.8771
81 QRP 0.8771
82 XYP XIM 0.8771
83 AUY 0.8769
84 VXM 0.8768
85 BNY 0.8766
86 GLA BEZ 0.8765
87 B1N 0.8762
88 WG8 0.8762
89 FD7 0.8757
90 GLA GAL 0.8756
91 NQK 0.8756
92 YEX 0.8756
93 56N 0.8755
94 D64 0.8754
95 MQ1 0.8754
96 YJX 0.8753
97 1UZ 0.8752
98 B7H 0.8751
99 U55 0.8738
100 7FC 0.8738
101 135 0.8738
102 XYS XYS 0.8738
103 TVC 0.8737
104 DE7 0.8736
105 4L2 0.8734
106 LOX XYP 0.8734
107 X8E 0.8731
108 3G5 0.8729
109 FL9 0.8729
110 GVI 0.8723
111 AP6 0.8721
112 LI4 0.8718
113 5TU 0.8711
114 JVB 0.8710
115 22M 0.8709
116 334 0.8709
117 O9Z 0.8706
118 LKS 0.8705
119 5XM 0.8705
120 FLF 0.8701
121 CWP 0.8700
122 T98 0.8699
123 LI7 0.8697
124 9W8 0.8697
125 FKG 0.8696
126 6WL 0.8696
127 LVE 0.8695
128 100 0.8694
129 ACJ 0.8694
130 KTV 0.8694
131 G2V 0.8689
132 O9T 0.8688
133 581 0.8685
134 4K2 0.8684
135 HO6 0.8679
136 1V1 0.8676
137 J8D 0.8675
138 06R 0.8675
139 3CA 0.8675
140 5ZM 0.8674
141 GYZ 0.8672
142 7WD 0.8672
143 7W7 0.8671
144 FKJ 0.8670
145 LU2 0.8667
146 GEN 0.8665
147 4JV 0.8664
148 JE7 0.8663
149 3F4 0.8661
150 RGK 0.8660
151 SZ5 0.8656
152 AGI 0.8656
153 20D 0.8655
154 TMP 0.8651
155 MF5 0.8642
156 7NU 0.8641
157 J45 0.8640
158 8E3 0.8636
159 H0V 0.8630
160 5GP 0.8629
161 272 0.8627
162 LVY 0.8623
163 P34 0.8613
164 Q92 0.8613
165 IMK 0.8607
166 3WL 0.8607
167 9ME 0.8606
168 DFL 0.8604
169 ON1 0.8603
170 BFS 0.8600
171 MRI 0.8598
172 4KN 0.8597
173 LVP 0.8594
174 3GX 0.8594
175 25F 0.8594
176 SIJ 0.8588
177 27F 0.8588
178 XAV 0.8587
179 1R5 0.8583
180 PTQ 0.8565
181 BGK 0.8565
182 4ZF 0.8563
183 5NN 0.8562
184 KMP 0.8559
185 5CX 0.8555
186 E6Q 0.8555
187 ELH 0.8555
188 FE5 0.8549
189 6H2 0.8545
190 QUE 0.8540
191 B4L 0.8531
192 15I 0.8527
193 LZK 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2X05; Ligand: X05; 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: 2x05.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2X05; Ligand: X05; 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: 2x05.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback