Receptor
PDB id Resolution Class Description Source Keywords
5B2E 1.8 Å NON-ENZYME: OTHER N,N'-DIACETYLCHITOBIOSE DEACETYLASE FROM PYROCOCCUS HORIKOSH COMPLEXED WITH ITS INHIBITOR MPG (ACETATE-CONTAINING CONDIT PYROCOCCUS HORIKOSHII OT3 DEACETYLASE CARBOHYDRATE ESTERASE 14 INHIBITOR COMPLEX HYDRHYDROLASE INHIBITOR COMPLEX
Ref.: SUBSTRATE RECOGNITION OF N,N'-DIACETYLCHITOBIOSE DE FROM PYROCOCCUS HORIKOSHII J.STRUCT.BIOL. V. 195 286 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEZ C:304;
B:303;
A:304;
C:303;
A:303;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
118.174 C6 H14 O2 C(CCC...
MQG A:302;
C:302;
B:302;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
257.178 C7 H16 N O7 P CP(=O...
ZN A:301;
B:301;
C:301;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5B2E 1.8 Å NON-ENZYME: OTHER N,N'-DIACETYLCHITOBIOSE DEACETYLASE FROM PYROCOCCUS HORIKOSH COMPLEXED WITH ITS INHIBITOR MPG (ACETATE-CONTAINING CONDIT PYROCOCCUS HORIKOSHII OT3 DEACETYLASE CARBOHYDRATE ESTERASE 14 INHIBITOR COMPLEX HYDRHYDROLASE INHIBITOR COMPLEX
Ref.: SUBSTRATE RECOGNITION OF N,N'-DIACETYLCHITOBIOSE DE FROM PYROCOCCUS HORIKOSHII J.STRUCT.BIOL. V. 195 286 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5B2F - MQG C7 H16 N O7 P CP(=O)(N[C....
2 5B2E - MQG C7 H16 N O7 P CP(=O)(N[C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5B2F - MQG C7 H16 N O7 P CP(=O)(N[C....
2 5B2E - MQG C7 H16 N O7 P CP(=O)(N[C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5B2F - MQG C7 H16 N O7 P CP(=O)(N[C....
2 5B2E - MQG C7 H16 N O7 P CP(=O)(N[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MQG; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 MQG 1 1
2 NNG 0.645833 0.924528
3 NDG 0.5 0.698113
4 NAG 0.5 0.698113
5 HSQ 0.5 0.698113
6 BM3 0.5 0.698113
7 NGA 0.5 0.698113
8 A2G 0.5 0.698113
9 BGN 0.436364 0.637931
10 YX1 0.428571 0.758065
11 SIZ 0.425926 0.642857
12 STZ 0.421053 0.730159
13 ALX 0.4 0.730769
14 BNX 0.4 0.730769
Similar Ligands (3D)
Ligand no: 1; Ligand: MQG; Similar ligands found: 193
No: Ligand Similarity coefficient
1 MAG 0.9471
2 GDL 0.9452
3 LOG 0.9420
4 NOK 0.9354
5 SNG 0.9307
6 68A 0.9270
7 HHS 0.9249
8 9H2 0.9244
9 PH2 0.9231
10 8NB 0.9225
11 FDR 0.9194
12 Y0V 0.9175
13 LIP 0.9154
14 HHR 0.9151
15 H5B 0.9142
16 I4D 0.9139
17 GJP 0.9124
18 PMP 0.9121
19 PLP 0.9106
20 QMS 0.9104
21 BBK 0.9097
22 5NS 0.9093
23 IPD 0.9072
24 HBI 0.9060
25 S0G 0.9049
26 APS 0.9046
27 PRF 0.9043
28 4RU 0.9043
29 RH1 0.9038
30 ARP 0.9018
31 2F8 0.9012
32 LZ2 0.8998
33 GF4 0.8979
34 CTE 0.8977
35 I2E 0.8976
36 2K8 0.8973
37 SG2 0.8970
38 F5C 0.8962
39 4NP 0.8962
40 KGK 0.8958
41 86L 0.8954
42 4KL 0.8953
43 6HP 0.8946
44 YO5 0.8936
45 DNA 0.8931
46 ST2 0.8930
47 21D 0.8924
48 X04 0.8920
49 OQC 0.8919
50 2CZ 0.8910
51 LAO 0.8910
52 MNS 0.8909
53 1BW 0.8907
54 DJN 0.8905
55 UA5 0.8904
56 54Z 0.8891
57 H4B 0.8889
58 CG 0.8885
59 2KA 0.8884
60 G6P 0.8879
61 IOS 0.8877
62 AMR 0.8874
63 K82 0.8864
64 BIO 0.8860
65 A5P 0.8860
66 B62 0.8860
67 AU8 0.8855
68 HNT 0.8852
69 0J4 0.8849
70 MP5 0.8845
71 EE8 0.8844
72 G1P 0.8844
73 88L 0.8842
74 GC2 0.8842
75 L1Q 0.8841
76 505 0.8838
77 JTH 0.8833
78 BA5 0.8832
79 MD6 0.8831
80 27B 0.8829
81 9ZE 0.8826
82 UQ1 0.8822
83 ZPF 0.8818
84 UFO 0.8818
85 GLP 0.8815
86 0FN 0.8814
87 7AP 0.8810
88 BHQ 0.8810
89 SYE 0.8805
90 SY4 0.8804
91 BHS 0.8801
92 54X 0.8800
93 4MB 0.8793
94 IBM 0.8792
95 BG6 0.8790
96 H2B 0.8789
97 GO8 0.8786
98 657 0.8786
99 0J5 0.8785
100 X0T 0.8783
101 S8A 0.8779
102 3N1 0.8777
103 4NS 0.8765
104 NBG 0.8765
105 MUR 0.8764
106 44V 0.8762
107 5WU 0.8761
108 3TV 0.8761
109 5RO 0.8759
110 5GV 0.8756
111 4R1 0.8752
112 PNP 0.8749
113 L7T 0.8746
114 92O 0.8743
115 PXP 0.8742
116 E3D 0.8735
117 8WO 0.8733
118 9BF 0.8732
119 3LJ 0.8730
120 RVE 0.8729
121 E7R 0.8728
122 XFE 0.8726
123 YTX 0.8726
124 PZP 0.8724
125 DDU 0.8722
126 1FD 0.8721
127 IAC 0.8721
128 JF2 0.8720
129 TRP 0.8718
130 TWO 0.8716
131 3Y7 0.8714
132 DHY 0.8708
133 NFM 0.8707
134 3C4 0.8706
135 JXK 0.8705
136 JYT 0.8704
137 IOP 0.8700
138 JXW 0.8691
139 GSY 0.8688
140 7MX 0.8686
141 MPP 0.8684
142 AC2 0.8683
143 B56 0.8683
144 NEU 0.8682
145 57O 0.8682
146 GRX 0.8679
147 NCV 0.8679
148 7B3 0.8677
149 JXZ 0.8675
150 HHT 0.8672
151 GWM 0.8668
152 K68 0.8666
153 KF5 0.8665
154 L1O 0.8662
155 4OG 0.8660
156 3XR 0.8658
157 THM 0.8657
158 ST3 0.8656
159 P0P 0.8654
160 ST1 0.8651
161 M5H 0.8648
162 MCY 0.8644
163 CFA 0.8643
164 B86 0.8641
165 4AB 0.8639
166 6DP 0.8628
167 CR1 0.8628
168 MPU 0.8627
169 NVU 0.8625
170 2QC 0.8624
171 1HN 0.8622
172 M6P 0.8622
173 YKG 0.8617
174 DTE 0.8614
175 S24 0.8611
176 3D1 0.8611
177 VPU 0.8611
178 A6P 0.8609
179 PTS 0.8609
180 9GP 0.8594
181 SDF 0.8578
182 D6G 0.8575
183 5MD 0.8573
184 PQK 0.8562
185 ZYX 0.8554
186 JY2 0.8554
187 2O8 0.8552
188 K3Q 0.8549
189 EUH 0.8545
190 EXL 0.8537
191 DY5 0.8535
192 BY5 0.8530
193 ID2 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5B2E; Ligand: MQG; 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: 5b2e.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5B2E; Ligand: MQG; 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: 5b2e.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5B2E; Ligand: MQG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5b2e.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback