Receptor
PDB id Resolution Class Description Source Keywords
2WVZ 2.4 Å EC: 3.-.-.- STRUCTURE OF THE FAMILY GH92 INVERTING MANNOSIDASE BT3990 FROM BACTEROIDES THETAIOTAOMICRON VPI-5482 BACTEROIDES THETAIOTAOMICRON HYDROLASE GH92 BT3990 GLYCOSIDE HYDROLASE FAMILY 92
Ref.: MECHANISTIC INSIGHTS INTO A CA2+-DEPENDENT FAMILY OF A-MANNOSIDASES IN A HUMAN GUT SYMBIONT. NAT.CHEM.BIOL. V. 6 125 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:800;
B:800;
C:800;
D:800;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
GOL A:802;
B:802;
B:803;
C:802;
D:802;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
KIF A:801;
B:801;
C:801;
D:801;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 96 uM
232.191 C8 H12 N2 O6 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WVZ 2.4 Å EC: 3.-.-.- STRUCTURE OF THE FAMILY GH92 INVERTING MANNOSIDASE BT3990 FROM BACTEROIDES THETAIOTAOMICRON VPI-5482 BACTEROIDES THETAIOTAOMICRON HYDROLASE GH92 BT3990 GLYCOSIDE HYDROLASE FAMILY 92
Ref.: MECHANISTIC INSIGHTS INTO A CA2+-DEPENDENT FAMILY OF A-MANNOSIDASES IN A HUMAN GUT SYMBIONT. NAT.CHEM.BIOL. V. 6 125 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 2WW3 - Z5L MAN n/a n/a
2 2WZS Ki = 140 uM MVL C8 H12 N2 O4 c1cn2c(n1)....
3 2WW1 - Z5L MAN n/a n/a
4 2WVZ Ki = 96 uM KIF C8 H12 N2 O6 C([C@@H]1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 2WW3 - Z5L MAN n/a n/a
2 2WZS Ki = 140 uM MVL C8 H12 N2 O4 c1cn2c(n1)....
3 2WW1 - Z5L MAN n/a n/a
4 2WVZ Ki = 96 uM KIF C8 H12 N2 O6 C([C@@H]1[....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6F90 - MVL C8 H12 N2 O4 c1cn2c(n1)....
2 2WW3 - Z5L MAN n/a n/a
3 2WZS Ki = 140 uM MVL C8 H12 N2 O4 c1cn2c(n1)....
4 2WW1 - Z5L MAN n/a n/a
5 2WVZ Ki = 96 uM KIF C8 H12 N2 O6 C([C@@H]1[....
6 6F92 - MVL C8 H12 N2 O4 c1cn2c(n1)....
7 2WW2 Ki = 14 uM SWA C8 H15 N O3 C1C[C@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KIF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 KIF 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: KIF; Similar ligands found: 251
No: Ligand Similarity coefficient
1 GIM 0.9494
2 HTP 0.9494
3 NTZ 0.9479
4 AEZ 0.9455
5 CFF 0.9296
6 FLV 0.9265
7 K32 0.9237
8 MT5 0.9216
9 TEP 0.9201
10 MVL 0.9199
11 680 0.9190
12 MXX 0.9150
13 NDM 0.9132
14 VK3 0.9126
15 BGC 0.9099
16 K17 0.9088
17 4KL 0.9072
18 GI3 0.9062
19 PFB 0.9060
20 94E 0.9058
21 209 0.9049
22 7B3 0.9048
23 GLC 0.9040
24 LI6 0.9037
25 TVP 0.9028
26 9KT 0.9018
27 7ZE 0.9011
28 HQD 0.9005
29 2D3 0.8998
30 PX7 0.8994
31 H33 0.8993
32 XQK 0.8992
33 GCU 0.8987
34 8XQ 0.8984
35 18N 0.8973
36 PHH 0.8966
37 DNC 0.8966
38 UAN 0.8960
39 CLZ 0.8953
40 NGO 0.8950
41 K2P 0.8950
42 5NS 0.8946
43 582 0.8935
44 NBG 0.8933
45 7FF 0.8930
46 226 0.8927
47 IBM 0.8926
48 GCV 0.8923
49 ZB1 0.8913
50 9FQ 0.8911
51 Q7A 0.8911
52 I6G 0.8907
53 TTL 0.8906
54 HNQ 0.8904
55 SYA 0.8901
56 MT8 0.8896
57 B57 0.8892
58 4HC 0.8889
59 QX4 0.8888
60 4AN 0.8887
61 5WY 0.8886
62 8VE 0.8878
63 5VJ 0.8874
64 64C 0.8872
65 X09 0.8869
66 SWA 0.8867
67 CBF 0.8863
68 95Z 0.8860
69 Z5P 0.8857
70 B62 0.8856
71 28N 0.8854
72 RPQ 0.8852
73 DQU 0.8849
74 DPZ 0.8846
75 9PY 0.8845
76 OA3 0.8845
77 GAL 0.8845
78 ZVO 0.8844
79 GCS 0.8844
80 2M5 0.8843
81 MMA 0.8838
82 5WX 0.8838
83 8WQ 0.8835
84 EJZ 0.8832
85 X8D 0.8830
86 GOX 0.8830
87 URC 0.8829
88 K22 0.8820
89 1XA 0.8819
90 PRF 0.8819
91 4V6 0.8818
92 FOT 0.8818
93 GTZ 0.8817
94 ZZ8 0.8817
95 4ME 0.8816
96 TQU 0.8815
97 5QX 0.8811
98 57O 0.8810
99 UFO 0.8802
100 BDP 0.8800
101 329 0.8798
102 ADA 0.8796
103 7M6 0.8796
104 G3F 0.8793
105 TIY 0.8791
106 XFE 0.8790
107 GCB 0.8788
108 IJZ 0.8788
109 60Q 0.8786
110 MM6 0.8782
111 8S0 0.8782
112 B60 0.8780
113 6BL 0.8778
114 CTS 0.8777
115 G1P 0.8777
116 3GQ 0.8776
117 NQ 0.8774
118 JUO 0.8773
119 3TJ 0.8772
120 AMG 0.8771
121 AZ9 0.8767
122 39U 0.8767
123 61O 0.8767
124 BNT 0.8762
125 7VJ 0.8762
126 0N7 0.8762
127 GLT 0.8758
128 RXA 0.8754
129 GLA 0.8753
130 JKZ 0.8753
131 1FF 0.8750
132 2FQ 0.8750
133 PH2 0.8748
134 TTY 0.8746
135 H62 0.8745
136 G1O 0.8745
137 9UG 0.8744
138 MM1 0.8744
139 TBS 0.8740
140 SXS 0.8738
141 AIN 0.8735
142 APZ 0.8735
143 2ZQ 0.8733
144 BSP 0.8733
145 GYP 0.8732
146 5RO 0.8732
147 R8V 0.8731
148 44V 0.8730
149 BEA 0.8730
150 3MG 0.8730
151 GCW 0.8727
152 7D2 0.8726
153 FLC 0.8726
154 X05 0.8724
155 NAG 0.8724
156 UQ 0.8722
157 06B 0.8722
158 1WC 0.8721
159 5WU 0.8717
160 XM5 0.8714
161 MAN 0.8711
162 HLZ 0.8711
163 LGC 0.8706
164 JUG 0.8701
165 FXH 0.8698
166 12B 0.8697
167 MAQ 0.8694
168 K3Q 0.8693
169 UEG 0.8693
170 S7B 0.8689
171 4MU 0.8689
172 537 0.8683
173 SHG 0.8679
174 8TX 0.8677
175 2KA 0.8674
176 67X 0.8671
177 SOR 0.8671
178 3C1 0.8670
179 NSG 0.8667
180 GOG 0.8667
181 GT0 0.8667
182 EVA 0.8665
183 30G 0.8664
184 Q6T 0.8664
185 LOG 0.8662
186 GJS 0.8661
187 A9O 0.8659
188 DC5 0.8655
189 M3S 0.8650
190 HBO 0.8649
191 FH2 0.8647
192 GNL 0.8647
193 5FN 0.8646
194 S3B 0.8640
195 42C 0.8639
196 KDO 0.8638
197 Q71 0.8635
198 NGT 0.8634
199 37T 0.8630
200 H6B 0.8629
201 MBG 0.8629
202 TOF 0.8628
203 5VL 0.8626
204 2MN 0.8626
205 FDK 0.8626
206 1Z8 0.8624
207 6ME 0.8619
208 GC3 0.8618
209 790 0.8617
210 OIA 0.8615
211 GAF 0.8606
212 VNL 0.8604
213 PRZ 0.8602
214 QPR 0.8601
215 2H5 0.8600
216 PYQ 0.8600
217 HZQ 0.8593
218 GSY 0.8591
219 3N4 0.8591
220 GV9 0.8589
221 AKH 0.8588
222 MT0 0.8581
223 DHK 0.8578
224 CKX 0.8572
225 GM7 0.8570
226 8GK 0.8565
227 HHA 0.8565
228 7ME 0.8564
229 SQ7 0.8564
230 LT2 0.8563
231 MUA 0.8561
232 R6T 0.8560
233 5QY 0.8560
234 3C2 0.8560
235 HKD 0.8559
236 23J 0.8556
237 QAT 0.8555
238 XHP 0.8553
239 OTW 0.8551
240 NZ2 0.8550
241 MHK 0.8550
242 54X 0.8548
243 5PX 0.8543
244 495 0.8537
245 GLY PRO 0.8534
246 GIV 0.8533
247 A9P 0.8531
248 XXP 0.8529
249 2J9 0.8522
250 GZ8 0.8517
251 44W 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WVZ; Ligand: KIF; 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: 2wvz.bio4) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WVZ; Ligand: KIF; 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: 2wvz.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2WVZ; Ligand: KIF; 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: 2wvz.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2WVZ; Ligand: KIF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2wvz.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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