Receptor
PDB id Resolution Class Description Source Keywords
1J3R 2.18 Å EC: 5.3.1.9 CRYSTAL STRUCTURE OF THERMOCOCCUS LITORALIS PHOSPHOGRUCOSE ISOMERASE COMPLEXED WITH GLUCONATE-6-PHOSPHATE THERMOCOCCUS LITORALIS PHOSPHOGLUCOSE ISOMERASE CUPIN SUPERFAMILY IRON ION ARCHAEA GLUCONATE 6-PHOSPHATE
Ref.: CRYSTAL STRUCTURE OF A NOVEL CUPIN-TYPE PHOSPHOGLUCOSE ISOMERASE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6PG A:600;
B:601;
Valid;
Valid;
none;
none;
submit data
276.135 C6 H13 O10 P C([C@...
FE A:201;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1J3R 2.18 Å EC: 5.3.1.9 CRYSTAL STRUCTURE OF THERMOCOCCUS LITORALIS PHOSPHOGRUCOSE ISOMERASE COMPLEXED WITH GLUCONATE-6-PHOSPHATE THERMOCOCCUS LITORALIS PHOSPHOGLUCOSE ISOMERASE CUPIN SUPERFAMILY IRON ION ARCHAEA GLUCONATE 6-PHOSPHATE
Ref.: CRYSTAL STRUCTURE OF A NOVEL CUPIN-TYPE PHOSPHOGLUCOSE ISOMERASE TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1J3R - 6PG C6 H13 O10 P C([C@H]([C....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1QY4 - 6PG C6 H13 O10 P C([C@H]([C....
2 1X7N - PA5 C5 H11 O9 P C([C@H]([C....
3 1QXR - PA5 C5 H11 O9 P C([C@H]([C....
4 2GC3 - M6P C6 H13 O9 P C([C@@H]1[....
5 1X82 - PA5 C5 H11 O9 P C([C@H]([C....
6 2GC2 - F6R C6 H13 O9 P C([C@H]([C....
7 2GC1 - S6P C6 H15 O9 P C([C@@H]([....
8 2GC0 Ki = 3 uM PAN C5 H12 N O9 P C([C@H]([C....
9 1J3R - 6PG C6 H13 O10 P C([C@H]([C....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1QY4 - 6PG C6 H13 O10 P C([C@H]([C....
2 1X7N - PA5 C5 H11 O9 P C([C@H]([C....
3 1QXR - PA5 C5 H11 O9 P C([C@H]([C....
4 2GC3 - M6P C6 H13 O9 P C([C@@H]1[....
5 1X82 - PA5 C5 H11 O9 P C([C@H]([C....
6 2GC2 - F6R C6 H13 O9 P C([C@H]([C....
7 2GC1 - S6P C6 H15 O9 P C([C@@H]([....
8 2GC0 Ki = 3 uM PAN C5 H12 N O9 P C([C@H]([C....
9 1J3R - 6PG C6 H13 O10 P C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6PG; Similar ligands found: 48
No: Ligand ECFP6 Tc MDL keys Tc
1 LG6 1 1
2 6PG 1 1
3 PA5 0.72973 1
4 R10 0.72973 1
5 I22 0.658537 0.916667
6 M2P 0.647059 0.914286
7 DER 0.605263 1
8 DEZ 0.605263 1
9 KD0 0.568182 1
10 S6P 0.564103 0.861111
11 TG6 0.534884 0.916667
12 F6R 0.534884 0.916667
13 M6R 0.511628 0.704545
14 AGP 0.511628 0.704545
15 G6Q 0.511628 0.970588
16 PAN 0.511111 0.702128
17 P6F 0.511111 0.942857
18 P6T 0.511111 0.942857
19 2FP 0.511111 0.942857
20 GCO 0.5 0.6
21 DX5 0.5 0.837838
22 R52 0.5 0.970588
23 LX1 0.5 0.861111
24 R5P 0.5 0.970588
25 A5P 0.5 0.837838
26 CS2 0.5 0.6
27 LXP 0.5 0.837838
28 4TP 0.5 0.829268
29 1NT 0.490196 1
30 HMS 0.488372 0.891892
31 5RP 0.488372 0.891892
32 5SP 0.488372 0.891892
33 LRY 0.48 0.75
34 H4P 0.479167 0.727273
35 52L 0.479167 0.755556
36 DXP 0.47619 0.861111
37 DG6 0.465116 0.815789
38 TX4 0.465116 0.659574
39 3PG 0.461538 0.941176
40 HG3 0.459459 0.882353
41 DG2 0.452381 0.911765
42 XBP 0.444444 0.888889
43 RUB 0.444444 0.888889
44 RES 0.444444 0.702128
45 PAI 0.415094 0.75
46 E4P 0.404762 0.911765
47 SEP 0.404762 0.707317
48 22H 0.4 0.693878
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1J3R; Ligand: 6PG; Similar sites found: 215
This union binding pocket(no: 1) in the query (biounit: 1j3r.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WG3 A2G GAL NAG FUC 0.000941 0.46351 None
2 2P7Q GG6 0.0008494 0.45692 None
3 5IXH OTP 0.005017 0.45473 None
4 2BOS GLA GAL 0.001397 0.44075 None
5 1C1L GAL BGC 0.002826 0.43325 None
6 2BOS GLA GAL GLC 0.00148 0.43323 None
7 4XCB HY0 0.01006 0.42159 None
8 4XCB AKG 0.003124 0.4154 None
9 1WW5 SGA BGC 0.002178 0.40821 None
10 4WN5 MVC 0.0212 0.40101 None
11 2QZ3 XYP XYP XYP 0.01996 0.40072 None
12 1OUK 084 0.02545 0.44578 1.05263
13 4NS0 PIO 0.007236 0.4283 1.50376
14 1IF7 SBR 0.03715 0.433 2.10526
15 5A65 TPP 0.00633 0.42335 2.10526
16 5JNN 6LM 0.01377 0.41183 2.10526
17 3P7N FMN 0.0009523 0.40656 2.10526
18 1OIJ AKG 0.01624 0.40222 2.10526
19 5IXG OTP 0.03391 0.41359 2.36686
20 5F3I 5UJ 0.002418 0.48042 2.63158
21 5I0U DCY 0.001391 0.44123 2.63158
22 4D4U FUC GAL 0.003706 0.43436 2.63158
23 5N87 N66 0.009417 0.43323 2.63158
24 2MPR BGC GLC GLC 0.003921 0.43031 2.63158
25 4NPL AKG 0.004488 0.42941 2.63158
26 3RGA LSB 0.0006883 0.42752 2.63158
27 4XV1 904 0.01442 0.42147 2.63158
28 4CQE CQE 0.02122 0.41714 2.63158
29 4IGQ THR M3L GLN 0.00131 0.40712 2.63158
30 2Q8C AKG 0.01405 0.4065 2.63158
31 2Q8E OGA 0.01661 0.40198 2.63158
32 3EW2 BTN 0.01262 0.40071 2.96296
33 2PR5 FMN 0.001126 0.40148 3.0303
34 2G30 ALA ALA PHE 0.0003139 0.49694 3.15789
35 5LUN OGA 0.00103 0.4589 3.15789
36 5HCY 60D 0.00615 0.4501 3.15789
37 5FWJ MMK 0.001327 0.44764 3.15789
38 4P7X AKG 0.002809 0.43644 3.15789
39 4P7X YCP 0.002809 0.43644 3.15789
40 5IH9 6BF 0.01461 0.42342 3.15789
41 5FBN 5WF 0.01451 0.42248 3.15789
42 5DQ8 FLF 0.008843 0.42134 3.15789
43 3IU9 T07 0.03028 0.41007 3.15789
44 4P5Z Q7M 0.02915 0.40996 3.15789
45 3C6K MTA 0.03079 0.40669 3.15789
46 5LY2 OGA 0.01281 0.40861 3.67454
47 2OS2 OGA 0.01487 0.40448 3.67454
48 2OVW CBI 0.0009663 0.46026 3.68421
49 2IUW AKG 0.001885 0.44034 3.68421
50 2FCU AKG 0.004916 0.42632 3.68421
51 4CZ1 VNJ 0.006234 0.42261 3.68421
52 4Q0L V14 0.009971 0.42031 3.68421
53 1U0A BGC BGC BGC BGC 0.006116 0.41815 3.68421
54 5W10 CMP 0.007755 0.41721 3.68421
55 5C5T AKG 0.008028 0.41016 3.68421
56 4NM5 ADP 0.01879 0.40361 3.68421
57 1I82 BGC BGC 0.001228 0.45802 3.7037
58 2GJ5 VD3 0.005833 0.44616 3.7037
59 3GM5 CIT 0.001146 0.46319 3.77358
60 4N1T 2GD 0.03565 0.40127 3.77358
61 5BVS EIC 0.004757 0.42336 3.78788
62 4NPT 017 0.007105 0.40816 4.0404
63 4OPC FDA 0.009505 0.46973 4.21053
64 4OCT AKG 0.001942 0.43447 4.21053
65 1G0N PHH 0.02364 0.41939 4.21053
66 1I7E IBS 0.008569 0.41638 4.21053
67 5UQD AKG 0.007634 0.41614 4.21053
68 3H7J PPY 0.003328 0.41099 4.21053
69 3H9A PPY 0.01055 0.4091 4.21053
70 4D1J DGJ 0.01242 0.40878 4.21053
71 5TO8 7FM 0.04147 0.40289 4.21053
72 4YHO 4CC 0.01621 0.4017 4.21053
73 1YTM OXD 0.01808 0.40005 4.21053
74 1P0Z FLC 0.005096 0.4275 4.58015
75 2HZQ STR 0.0004321 0.4821 4.5977
76 1Y9Q MED 0.001841 0.4472 4.73684
77 3AVR OGA 0.002242 0.44474 4.73684
78 4OMJ 2TX 0.005754 0.44182 4.73684
79 4MLO PAM 0.002808 0.43198 4.73684
80 5W4W 9WG 0.008341 0.43113 4.73684
81 3AVS OGA 0.003858 0.42544 4.73684
82 1RQH PYR 0.004316 0.42517 4.73684
83 5VC5 96M 0.009242 0.42486 4.73684
84 1VJY 460 0.02957 0.40434 4.73684
85 3B00 16A 0.008659 0.40414 4.73684
86 5JFS 6K0 0.02817 0.41266 4.87013
87 2ARC ARA 0.004879 0.42054 4.87805
88 1Y2F WAI 0.006815 0.42013 5.03597
89 4QM9 CYS 0.004079 0.42847 5.20231
90 5A3T MMK 0.000102 0.52765 5.26316
91 2WA4 069 0.00001652 0.5176 5.26316
92 4GJY OGA 0.0003875 0.48252 5.26316
93 3P3N AKG 0.000453 0.48216 5.26316
94 2XUM OGA 0.0004946 0.47979 5.26316
95 1H2K OGA 0.0005201 0.47836 5.26316
96 1H2M OGA 0.0005478 0.47704 5.26316
97 2Y0I AKG 0.0008504 0.4666 5.26316
98 4B7E OGA 0.001441 0.45471 5.26316
99 1DMY AZM 0.008564 0.40881 5.26316
100 4XJ7 ADN 0.008526 0.40685 5.26316
101 5A6N U7E 0.01439 0.4042 5.26316
102 5FP3 3JI 0.0005932 0.40357 5.26316
103 3MTX PGT 0.00951 0.42949 5.29801
104 2D6M LBT 0.0008603 0.44387 5.66038
105 2QX0 PH2 0.004797 0.42703 5.66038
106 5FU3 BGC BGC BGC 0.008428 0.41537 5.66038
107 2WQ4 SFU 0.000542 0.45681 5.76923
108 5IVE 6E8 0.001204 0.47359 5.78947
109 4D06 NAR 0.002298 0.44662 5.78947
110 4Y3O OGA 0.003479 0.4371 5.78947
111 4CCK OGA 0.004359 0.43156 5.78947
112 4QJP V1F 0.007356 0.42686 5.78947
113 4A4X JUP 0.01208 0.41763 5.78947
114 4CCO OGA 0.009182 0.41208 5.78947
115 3MPB FRU 0.004757 0.40352 5.78947
116 5H9Y BGC BGC BGC BGC 0.0122 0.40172 5.78947
117 5J75 6GQ 0.01246 0.40129 5.78947
118 1ULE GLA GAL NAG 0.01178 0.40616 6
119 2YMZ LAT 0.002012 0.41406 6.15385
120 2AGC DAO 0.001261 0.4487 6.17284
121 3KFF ZBT 0.006705 0.41882 6.17284
122 3KFF XBT 0.006705 0.41882 6.17284
123 3VV1 GAL FUC 0.0008469 0.46058 6.25
124 3SAO NKN 0.0005526 0.44222 6.25
125 4RFR RHN 0.00199 0.44573 6.31579
126 4L4J NAG NAG BMA MAN NAG 0.003769 0.43741 6.31579
127 5HES 032 0.01595 0.4055 6.31579
128 2YAB AMP 0.01517 0.4031 6.31579
129 1DZK PRZ 0.0008089 0.42796 6.36943
130 4JH6 FCN 0.002846 0.43177 6.52174
131 5ML3 DL3 0.0005297 0.49981 6.71141
132 5FUI APY 0.007367 0.40928 6.81818
133 5BYZ 4WE 0.001929 0.46326 6.84211
134 4LIT AKG 0.0006295 0.43607 6.84211
135 2JIG PD2 0.001467 0.43397 6.84211
136 2Z93 END 0.003487 0.42753 6.84211
137 5NBW 8SK 0.002104 0.42425 6.84211
138 5A61 3PO 0.002924 0.41713 6.84211
139 4BXF AKG 0.01293 0.40743 6.84211
140 5KEW 6SB 0.004829 0.42792 6.94444
141 2OVD DAO 0.009926 0.41248 7.14286
142 2QL9 CIT 0.001356 0.45831 7.2165
143 3NW7 LGV 0.007851 0.4464 7.36842
144 1OJJ GLC GAL 0.001595 0.44381 7.36842
145 1GP6 QUE 0.003912 0.44201 7.36842
146 1GP6 SIN 0.003637 0.44201 7.36842
147 1GP6 DH2 0.003637 0.44201 7.36842
148 1OJK GLC BGC 0.001492 0.43339 7.36842
149 2E4U GLU 0.01 0.40121 7.36842
150 1ZM1 BGC BGC BGC 0.00366 0.40001 7.36842
151 4IAW LIZ 0.004724 0.41644 7.44681
152 3FW9 SLX 0.0002868 0.4259 7.47475
153 1DZT ATY 0.01368 0.40879 7.65027
154 1DZT TPE 0.01732 0.40426 7.65027
155 5FQK 6NT 0.002773 0.40325 7.80669
156 2XMY CDK 0.004481 0.47199 7.89474
157 5H2D ERG 0.009261 0.41875 7.89474
158 5UR1 YY9 0.02974 0.41324 7.89474
159 3QRC SCR 0.000517 0.46738 8.28025
160 4CCN OGA 0.002417 0.44601 8.57143
161 4XIZ LPP 0.0322 0.40355 8.82353
162 4HN1 TYD 0.005635 0.41287 8.94737
163 4CJN QNZ 0.0135 0.40722 8.94737
164 4CSD MFU 0.01407 0.40493 8.94737
165 3NNF AKG 0.001536 0.40405 8.94737
166 1LRH NLA 0.004943 0.41552 9.20245
167 4QXB OGA 0.006217 0.40468 9.47368
168 3PUA OGA 0.009099 0.41456 10
169 4MNS 2AX 0.001326 0.48989 10.0629
170 3FW4 CAQ 0.01106 0.41807 10.1124
171 5EYK 5U5 0.002805 0.45073 10.1695
172 5HV0 AKG 0.001413 0.4461 10.5263
173 4B7P 9UN 0.02822 0.41786 10.5263
174 2ET1 GLV 0.0003786 0.48464 11.0526
175 1ZZ7 S0H 0.0009012 0.46175 11.0526
176 3SCH TB6 0.001845 0.40539 11.0526
177 3O2K DST 0.01288 0.4048 11.0526
178 3ZW0 FUC 0.00768 0.41869 11.4943
179 3PUR 2HG 0.002967 0.43944 11.5789
180 4GQP B40 0.004156 0.43262 11.5789
181 3T4L ZEA 0.0008932 0.41817 11.5789
182 5BU3 4W9 0.006196 0.4256 11.9565
183 4YRD 3IT 0.0009695 0.43657 12.1053
184 3TTM PUT 0.007309 0.41202 12.1053
185 4PFC 2QX 0.02275 0.40387 12.1053
186 5T7I LAT NAG GAL 0.004766 0.42751 12.2581
187 4WVW SLT 0.0007051 0.46862 12.5
188 1N5S ADL 0.001268 0.41904 12.5
189 4YZC STU 0.004585 0.45043 12.6316
190 5DEY 59T 0.0124 0.44088 13.1579
191 3MAN BMA BMA MAN 0.01375 0.40678 13.1579
192 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.0001704 0.44354 13.2743
193 4ZXA H8N 0.0009855 0.45383 13.6905
194 1SLT NDG GAL 0.009577 0.40623 14.1791
195 3OYW TDG 0.01395 0.40309 14.1791
196 3Q8G PEE 0.009146 0.4495 14.7368
197 3E8T UQ8 0.01586 0.43737 14.7368
198 1GQG DCD 0.0003236 0.40239 14.7368
199 1QY1 PRZ 0.001166 0.46098 14.9425
200 1BHX ASP PHE GLU GLU ILE 0.003497 0.42255 15.2381
201 4GGZ BTN 0.005728 0.41253 16.5217
202 1MEX RAC 0.001783 0.4362 16.8421
203 5OO5 UUA 0.003262 0.40621 17.7419
204 4ZSI 4R1 0.002527 0.43646 18.1287
205 4FFG LBS 0.005429 0.40983 18.4211
206 1O4T OXL 0.0004424 0.4955 18.797
207 5TFZ 7BC 0.00004755 0.51684 19.3333
208 5JSP DQY 0.0001374 0.4591 19.4737
209 5DJT FMN 0.002407 0.44174 19.6721
210 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.02637 0.41019 20.202
211 4ZU4 4TG 0.0006898 0.43115 20.2703
212 4M1U A2G MBG 0.000234 0.50496 22.8571
213 4ZU5 THM 0.0005272 0.46888 22.9167
214 5FLJ QUE 0.00002652 0.54101 23.6559
215 3KV5 OGA 0.009393 0.41127 25.7895
Pocket No.: 2; Query (leader) PDB : 1J3R; Ligand: 6PG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1j3r.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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