Receptor
PDB id Resolution Class Description Source Keywords
3HPF 1.8 Å EC: 5.-.-.- CRYSTAL STRUCTURE OF THE MUTANT Y90F OF DIVERGENT GALACTARATE DEHYDRATASE FROM OCEANOBACILLUS IHEYENSIS C OMPLEXED WITH MG AND GALACTARATE OCEANOBACILLUS IHEYENSIS HTE831 GALACTARATE DEHYDRATASE GALACTARATE X-RAY STRUCTURE ISOMERASE
Ref.: COMPUTATION-FACILITATED ASSIGNMENT OF THE FUNCTION IN THE ENOLASE SUPERFAMILY: A REGIOCHEMICALLY DISTINCT GALACTARATE DEHYDRATASE FROM OCEANOBACILLUS IHEYENSIS . BIOCHEMISTRY V. 48 11546 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GAE A:411;
B:411;
Valid;
Valid;
none;
none;
submit data
210.139 C6 H10 O8 [C@H]...
MG A:401;
A:402;
B:401;
B:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HPF 1.8 Å EC: 5.-.-.- CRYSTAL STRUCTURE OF THE MUTANT Y90F OF DIVERGENT GALACTARATE DEHYDRATASE FROM OCEANOBACILLUS IHEYENSIS C OMPLEXED WITH MG AND GALACTARATE OCEANOBACILLUS IHEYENSIS HTE831 GALACTARATE DEHYDRATASE GALACTARATE X-RAY STRUCTURE ISOMERASE
Ref.: COMPUTATION-FACILITATED ASSIGNMENT OF THE FUNCTION IN THE ENOLASE SUPERFAMILY: A REGIOCHEMICALLY DISTINCT GALACTARATE DEHYDRATASE FROM OCEANOBACILLUS IHEYENSIS . BIOCHEMISTRY V. 48 11546 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 3ES8 - LMR C4 H6 O5 C([C@@H](C....
2 3ES7 - LMR C4 H6 O5 C([C@@H](C....
3 3HPF - GAE C6 H10 O8 [C@H]([C@H....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 3ES8 - LMR C4 H6 O5 C([C@@H](C....
2 3ES7 - LMR C4 H6 O5 C([C@@H](C....
3 3HPF - GAE C6 H10 O8 [C@H]([C@H....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 3ES8 - LMR C4 H6 O5 C([C@@H](C....
2 3ES7 - LMR C4 H6 O5 C([C@@H](C....
3 3HPF - GAE C6 H10 O8 [C@H]([C@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GAE; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 LGT 1 1
2 GAE 1 1
3 RAT 0.666667 1
4 LFC 0.636364 0.777778
5 TAR 0.588235 1
6 SRT 0.588235 1
7 TLA 0.588235 1
8 REL 0.56 0.941176
9 FIX 0.444444 0.941176
10 LAC 0.421053 0.611111
11 2OP 0.421053 0.611111
12 IPM 0.416667 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: GAE; Similar ligands found: 247
No: Ligand Similarity coefficient
1 DXG 0.9349
2 LLH 0.9326
3 GCO 0.9235
4 SOR 0.9230
5 PPY 0.9207
6 HDL 0.9166
7 E79 0.9156
8 PSJ 0.9129
9 56D 0.9124
10 TAG 0.9119
11 DER 0.9094
12 UN1 0.9080
13 DA3 0.9052
14 DXP 0.9050
15 HFA 0.9046
16 XCG 0.9041
17 M5E 0.9039
18 GLR 0.9031
19 ARG 0.9028
20 R2P 0.9022
21 LX1 0.9012
22 36M 0.9011
23 7UC 0.9010
24 DED 0.9007
25 PHE 0.9005
26 AOS 0.8998
27 OOG 0.8996
28 ENO 0.8993
29 FUD 0.8993
30 41K 0.8992
31 TMG 0.8981
32 TYR 0.8981
33 TRP 0.8975
34 DPN 0.8974
35 9SE 0.8970
36 NFA 0.8967
37 DZA 0.8956
38 CS2 0.8955
39 TZM 0.8950
40 SSC 0.8932
41 S7A 0.8927
42 0OL 0.8927
43 PRO GLY 0.8922
44 SOL 0.8918
45 3QO 0.8917
46 A5P 0.8911
47 2NP 0.8910
48 P4F 0.8906
49 LPK 0.8905
50 HPP 0.8895
51 LY0 0.8894
52 XYH 0.8893
53 7O4 0.8889
54 QUS 0.8888
55 1L5 0.8887
56 4LW 0.8885
57 BZQ 0.8882
58 M6H 0.8881
59 2D8 0.8880
60 TX4 0.8879
61 3LR 0.8868
62 11C 0.8866
63 7QD 0.8864
64 2UB 0.8863
65 ISC 0.8863
66 E4P 0.8862
67 KDG 0.8861
68 SDD 0.8860
69 DAH 0.8859
70 3VW 0.8859
71 GLO 0.8851
72 Q06 0.8847
73 5SP 0.8846
74 PFF 0.8843
75 E1P 0.8842
76 5LD 0.8841
77 HGA 0.8841
78 B3U 0.8838
79 4TP 0.8837
80 AHC 0.8834
81 DTY 0.8833
82 KYN 0.8832
83 LVD 0.8831
84 YIE 0.8830
85 RES 0.8829
86 FOC 0.8827
87 C5A 0.8826
88 DHC 0.8825
89 M74 0.8823
90 61M 0.8820
91 JZA 0.8819
92 6HO 0.8817
93 SNO 0.8816
94 6MW 0.8814
95 12T 0.8814
96 AOT 0.8814
97 N9J 0.8812
98 PUE 0.8809
99 7QS 0.8808
100 HF2 0.8807
101 EQA 0.8806
102 HNL 0.8804
103 3BU 0.8803
104 DHI 0.8798
105 IAC 0.8798
106 EGV 0.8796
107 4LV 0.8796
108 CIR 0.8795
109 C53 0.8794
110 3YP 0.8793
111 4FP 0.8788
112 BVA 0.8785
113 EN1 0.8784
114 5RP 0.8784
115 M72 0.8782
116 MTL 0.8779
117 5OY 0.8778
118 TZP 0.8778
119 ODK 0.8777
120 LXP 0.8776
121 K80 0.8776
122 HJH 0.8774
123 DEZ 0.8773
124 G14 0.8772
125 HLP 0.8771
126 AAN 0.8771
127 9W5 0.8770
128 DLT 0.8770
129 DAR 0.8770
130 FPL 0.8764
131 6KT 0.8763
132 TSR 0.8761
133 HX8 0.8761
134 BRH 0.8757
135 BSA 0.8753
136 XI7 0.8752
137 HS7 0.8751
138 LL2 0.8745
139 TYC 0.8743
140 ATX 0.8741
141 1SV 0.8738
142 D5X 0.8738
143 KPA 0.8735
144 PQT 0.8735
145 D1G 0.8735
146 HHI 0.8732
147 E8U 0.8727
148 HL4 0.8726
149 QLI 0.8725
150 ZZA 0.8723
151 152 0.8722
152 LZ5 0.8717
153 9C2 0.8715
154 EYJ 0.8715
155 EYV 0.8713
156 PA5 0.8712
157 3CR 0.8711
158 ZZU 0.8709
159 Z70 0.8706
160 1PS 0.8703
161 RNT 0.8702
162 1BN 0.8701
163 GZ2 0.8701
164 4NP 0.8700
165 0A1 0.8700
166 0NX 0.8698
167 O45 0.8696
168 HAR 0.8696
169 I2E 0.8695
170 CUW 0.8693
171 3VQ 0.8692
172 HNK 0.8692
173 6J5 0.8692
174 JGB 0.8691
175 FWD 0.8689
176 XRS 0.8686
177 2UZ 0.8685
178 MJ5 0.8680
179 5DS 0.8680
180 1VK 0.8679
181 K4V 0.8678
182 6L6 0.8677
183 GNW 0.8676
184 IVL 0.8674
185 2JJ 0.8673
186 N2Y 0.8673
187 XRX 0.8672
188 0OY 0.8668
189 YZM 0.8668
190 YOF 0.8668
191 D2G 0.8664
192 SOJ 0.8663
193 2PV 0.8659
194 2OR 0.8659
195 GLY GLY GLY 0.8659
196 2C0 0.8659
197 C82 0.8659
198 MF3 0.8658
199 4NS 0.8657
200 C0H 0.8655
201 GGB 0.8654
202 2PK 0.8653
203 R5P 0.8649
204 848 0.8646
205 5DL 0.8643
206 IPE 0.8643
207 SG3 0.8642
208 HIC 0.8638
209 D3G 0.8638
210 MJW 0.8638
211 PBA 0.8636
212 9YT 0.8626
213 54Z 0.8626
214 EF9 0.8624
215 CWD 0.8624
216 HWD 0.8623
217 MVH 0.8622
218 EQW 0.8618
219 TOH 0.8617
220 LYS 0.8617
221 BGT 0.8615
222 Q04 0.8609
223 HJ7 0.8606
224 1SS 0.8603
225 LUQ 0.8601
226 R9J 0.8596
227 PPN 0.8591
228 AVO 0.8589
229 J0Z 0.8586
230 LTT 0.8585
231 P80 0.8583
232 4OG 0.8579
233 IWD 0.8579
234 549 0.8577
235 M5B 0.8574
236 3TC 0.8572
237 EGR 0.8564
238 46M 0.8563
239 1KN 0.8556
240 2ED 0.8548
241 3QM 0.8548
242 78U 0.8547
243 IAR 0.8541
244 Y4L 0.8534
245 657 0.8525
246 9UL 0.8520
247 ITW 0.8507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HPF; Ligand: GAE; 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: 3hpf.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3HPF; Ligand: GAE; 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: 3hpf.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3HPF; Ligand: GAE; 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: 3hpf.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3HPF; Ligand: GAE; 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: 3hpf.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3HPF; Ligand: GAE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3hpf.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3HPF; Ligand: GAE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3hpf.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3HPF; Ligand: GAE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3hpf.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3HPF; Ligand: GAE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3hpf.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3HPF; Ligand: GAE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3hpf.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3HPF; Ligand: GAE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 3hpf.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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