Receptor
PDB id Resolution Class Description Source Keywords
3HEE 2 Å EC: 5.3.1.6 STRUCTURAL STUDY OF CLOSTRIDIUM THERMOCELLUM RIBOSE-5-PHOSPH ISOMERASE B AND RIBOSE-5-PHOSPHATE CLOSTRIDIUM THERMOCELLUM D-RIBOSE PHOSPHATE ISOMERASE CTRPI B ISOMERIZATION RIBOSEPHOSPHATE ISOMERASE
Ref.: CRYSTAL STRUCTURE OF CLOSTRIDIUM THERMOCELLUM RIBOSE-5-PHOSPHATE ISOMERASE B REVEALS PROPERTIES C FOR FAST ENZYME KINETICS. APPL.MICROBIOL.BIOTECHNOL. V. 90 517 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
R5P A:651;
B:0;
Valid;
Valid;
none;
none;
submit data
230.11 C5 H11 O8 P C(C(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HEE 2 Å EC: 5.3.1.6 STRUCTURAL STUDY OF CLOSTRIDIUM THERMOCELLUM RIBOSE-5-PHOSPH ISOMERASE B AND RIBOSE-5-PHOSPHATE CLOSTRIDIUM THERMOCELLUM D-RIBOSE PHOSPHATE ISOMERASE CTRPI B ISOMERIZATION RIBOSEPHOSPHATE ISOMERASE
Ref.: CRYSTAL STRUCTURE OF CLOSTRIDIUM THERMOCELLUM RIBOSE-5-PHOSPHATE ISOMERASE B REVEALS PROPERTIES C FOR FAST ENZYME KINETICS. APPL.MICROBIOL.BIOTECHNOL. V. 90 517 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3HEE - R5P C5 H11 O8 P C(C(C(C(C=....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3PH3 - RB5 C5 H10 O5 C([C@H]([C....
2 3PH4 - AOS C6 H12 O6 C([C@H]([C....
3 3HEE - R5P C5 H11 O8 P C(C(C(C(C=....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3PH3 - RB5 C5 H10 O5 C([C@H]([C....
2 3PH4 - AOS C6 H12 O6 C([C@H]([C....
3 2VVQ - R10 C5 H11 O9 P C([C@H]([C....
4 2VVO ic50 = 6.3 mM A6P C6 H13 O9 P C([C@@H]1[....
5 2VVP - R52 C5 H11 O8 P C([C@H]([C....
6 2BES Ki = 0.057 mM RES C4 H10 N O8 P C([C@H]([C....
7 2BET Ki = 1.7 mM DEZ C4 H9 O8 P C([C@H]([C....
8 3HEE - R5P C5 H11 O8 P C(C(C(C(C=....
9 3K8C - RES C4 H10 N O8 P C([C@H]([C....
10 3K7S - R52 C5 H11 O8 P C([C@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: R5P; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 R52 1 1
2 R5P 1 1
3 G6Q 0.722222 1
4 E4P 0.647059 0.939394
5 GOS 0.606061 0.941176
6 M2P 0.606061 0.941176
7 DX5 0.540541 0.861111
8 A5P 0.540541 0.861111
9 LX1 0.540541 0.885714
10 LXP 0.540541 0.861111
11 S6P 0.526316 0.885714
12 6PG 0.5 0.970588
13 LG6 0.5 0.970588
14 TX4 0.5 0.673913
15 HG3 0.5 0.852941
16 DG6 0.5 0.837838
17 R10 0.487805 0.970588
18 PA5 0.487805 0.970588
19 LRY 0.479167 0.767442
20 AGP 0.47619 0.72093
21 M6R 0.47619 0.72093
22 TG6 0.465116 0.942857
23 F6R 0.465116 0.942857
24 G3H 0.459459 0.909091
25 FQ8 0.454545 0.888889
26 H4P 0.446809 0.744186
27 P6F 0.444444 0.970588
28 PAN 0.444444 0.717391
29 2FP 0.444444 0.970588
30 I22 0.444444 0.942857
31 P6T 0.444444 0.970588
32 KD0 0.434783 0.970588
33 9C2 0.434783 0.702128
34 5SP 0.418605 0.916667
35 HMS 0.418605 0.916667
36 5RP 0.418605 0.916667
37 52L 0.416667 0.733333
38 DEZ 0.414634 0.970588
39 DER 0.414634 0.970588
40 PAI 0.411765 0.727273
41 G3P 0.405405 0.828571
42 1GP 0.405405 0.828571
43 DXP 0.404762 0.885714
44 XDP 0.4 0.888889
Similar Ligands (3D)
Ligand no: 1; Ligand: R5P; Similar ligands found: 232
No: Ligand Similarity coefficient
1 RES 0.9798
2 D5X 0.9204
3 HC4 0.9175
4 PLP 0.9174
5 4TP 0.9170
6 YI6 0.9166
7 HSX 0.9156
8 9GB 0.9127
9 A6P 0.9116
10 AZM 0.9090
11 ATX 0.9083
12 SG3 0.9077
13 F98 0.9065
14 PMV 0.9063
15 1PS 0.9063
16 2JJ 0.9060
17 4NS 0.9053
18 S0W 0.9042
19 E8U 0.9039
20 KPA 0.9031
21 MP5 0.9029
22 RYV 0.9024
23 ABF 0.9014
24 P9E 0.9011
25 STT 0.9011
26 P81 0.9004
27 BG6 0.8996
28 PTB 0.8990
29 MVH 0.8983
30 DHC 0.8979
31 GLY GLY GLY 0.8979
32 UA5 0.8970
33 ZEC 0.8968
34 64Z 0.8964
35 HPP 0.8961
36 AM4 0.8958
37 GRQ 0.8958
38 FER 0.8956
39 2OR 0.8952
40 EVF 0.8950
41 GGG 0.8949
42 HSA 0.8949
43 GRF 0.8949
44 3W8 0.8949
45 RP3 0.8948
46 RP5 0.8939
47 KPC 0.8936
48 1AE 0.8929
49 3VS 0.8929
50 AES 0.8924
51 4FE 0.8924
52 5LD 0.8923
53 5OY 0.8921
54 MRU 0.8921
55 PLR 0.8911
56 GB5 0.8910
57 GLR 0.8909
58 BL0 0.8908
59 ZYX 0.8908
60 4JE 0.8907
61 S0E 0.8904
62 5OO 0.8903
63 TZP 0.8902
64 M3L 0.8901
65 4CM 0.8898
66 M1T 0.8892
67 F1P 0.8891
68 F6P 0.8890
69 5WN 0.8888
70 IS2 0.8887
71 SKF 0.8886
72 8SZ 0.8879
73 P80 0.8878
74 S8G 0.8876
75 CFA 0.8875
76 1X4 0.8870
77 LO1 0.8865
78 TA6 0.8860
79 3W6 0.8860
80 VFG 0.8860
81 G6P 0.8858
82 11C 0.8857
83 TU0 0.8857
84 3W3 0.8856
85 N4E 0.8855
86 ARG 0.8853
87 AHL 0.8850
88 2QC 0.8847
89 FOM 0.8846
90 OOG 0.8846
91 JFM 0.8842
92 Z13 0.8838
93 LUQ 0.8837
94 D6P 0.8835
95 MZM 0.8833
96 M6P 0.8829
97 JQ5 0.8828
98 PMP 0.8828
99 MF3 0.8826
100 D6G 0.8824
101 5O6 0.8821
102 14W 0.8820
103 4BY 0.8814
104 5DL 0.8810
105 F1X 0.8804
106 DZA 0.8803
107 RCV 0.8802
108 F4K 0.8802
109 AHC 0.8799
110 6FG 0.8797
111 MAJ 0.8794
112 EZL 0.8790
113 DHM 0.8789
114 QIV 0.8786
115 A5Q 0.8786
116 CIR 0.8785
117 DA3 0.8780
118 ZZU 0.8778
119 PPT 0.8776
120 F90 0.8775
121 5PV 0.8775
122 7MW 0.8774
123 IPE 0.8774
124 ALA GLU 0.8773
125 BCH 0.8772
126 EE8 0.8771
127 EUH 0.8768
128 ENV 0.8767
129 DI6 0.8767
130 DAH 0.8766
131 SSC 0.8765
132 XRX 0.8754
133 3ZB 0.8752
134 DXG 0.8746
135 XI7 0.8745
136 UNJ 0.8745
137 FBF 0.8744
138 88L 0.8741
139 DJN 0.8740
140 DAR 0.8739
141 GCO 0.8737
142 API 0.8736
143 PC 0.8735
144 Q9Z 0.8735
145 GGB 0.8731
146 3VR 0.8717
147 TZM 0.8716
148 ILO 0.8715
149 9VQ 0.8712
150 EXY 0.8710
151 HJH 0.8710
152 6C4 0.8706
153 4CF 0.8704
154 M5B 0.8703
155 1FD 0.8702
156 EPE 0.8701
157 2FM 0.8701
158 HNT 0.8700
159 HCA 0.8700
160 MES 0.8697
161 GB4 0.8693
162 UN1 0.8691
163 1FE 0.8688
164 LGT 0.8687
165 8V8 0.8685
166 TEG 0.8682
167 2NP 0.8680
168 5TO 0.8679
169 9J6 0.8676
170 MLY 0.8675
171 CUW 0.8674
172 492 0.8672
173 WT2 0.8671
174 P7Y 0.8671
175 NK5 0.8669
176 PAU 0.8658
177 M28 0.8652
178 NNH 0.8651
179 4R1 0.8650
180 GAE 0.8649
181 PXP 0.8646
182 IPR 0.8646
183 GLP 0.8645
184 1HS 0.8642
185 JX7 0.8640
186 26P 0.8634
187 HPO 0.8632
188 JBZ 0.8630
189 3LJ 0.8626
190 VD9 0.8625
191 YOF 0.8624
192 PRO GLY 0.8623
193 REL 0.8622
194 MMS 0.8618
195 D1Y 0.8617
196 GHQ 0.8615
197 RA7 0.8613
198 ENW 0.8610
199 P4F 0.8609
200 PML 0.8607
201 CIY 0.8604
202 9W5 0.8601
203 GVA 0.8600
204 ISC 0.8600
205 0A1 0.8599
206 011 0.8596
207 4JK 0.8595
208 RGP 0.8595
209 LSQ 0.8593
210 ENG 0.8590
211 SIZ 0.8587
212 X1R 0.8587
213 BGT 0.8586
214 Z70 0.8586
215 9YT 0.8586
216 IYR 0.8585
217 4AF 0.8584
218 LLH 0.8584
219 A7N 0.8583
220 IVL 0.8582
221 E9P 0.8573
222 A7Q 0.8553
223 DED 0.8548
224 DMA 0.8545
225 Q06 0.8543
226 LPA 0.8542
227 3VQ 0.8537
228 JPQ 0.8529
229 2UZ 0.8528
230 0OO 0.8520
231 40F 0.8519
232 RQD 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HEE; Ligand: R5P; 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: 3hee.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3HEE; Ligand: R5P; 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: 3hee.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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