Receptor
PDB id Resolution Class Description Source Keywords
3PUR 2.1 Å EC: 1.14.11.27 CEKDM7A FROM C.ELEGANS, COMPLEX WITH D-2-HG CAENORHABDITIS ELEGANS DEMETHYLASE OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: ONCOMETABOLITE 2-HYDROXYGLUTARATE IS A COMPETITIVE OF ALPHA-KETOGLUTARATE-DEPENDENT DIOXYGENASES CANCER CELL V. 19 17 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2HG A:1000;
C:1000;
Valid;
Valid;
none;
none;
Ki = 10.87 mM
148.114 C5 H8 O5 C(CC(...
FE2 A:1;
C:1;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+2...
ZN A:2;
A:3;
C:2;
C:3;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
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
3PUR 2.1 Å EC: 1.14.11.27 CEKDM7A FROM C.ELEGANS, COMPLEX WITH D-2-HG CAENORHABDITIS ELEGANS DEMETHYLASE OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: ONCOMETABOLITE 2-HYDROXYGLUTARATE IS A COMPETITIVE OF ALPHA-KETOGLUTARATE-DEPENDENT DIOXYGENASES CANCER CELL V. 19 17 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3PUQ - AKG C5 H6 O5 C(CC(=O)O)....
2 3PUR Ki = 10.87 mM 2HG C5 H8 O5 C(CC(=O)O)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3PUQ - AKG C5 H6 O5 C(CC(=O)O)....
2 3PUR Ki = 10.87 mM 2HG C5 H8 O5 C(CC(=O)O)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3PUQ - AKG C5 H6 O5 C(CC(=O)O)....
2 3PUR Ki = 10.87 mM 2HG C5 H8 O5 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2HG; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 S2G 1 1
2 2HG 1 1
3 LMR 0.461538 0.809524
4 DMR 0.461538 0.809524
5 MLT 0.461538 0.809524
6 2RH 0.444444 0.652174
7 DGY 0.44 0.666667
8 DGL 0.433333 0.653846
9 GGL 0.433333 0.653846
10 GLU 0.433333 0.653846
11 HOC 0.411765 0.62963
12 HCT 0.40625 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PUR; Ligand: 2HG; Similar sites found: 212
This union binding pocket(no: 1) in the query (biounit: 3pur.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GQG DCD 0.0128 0.42275 1.71429
2 4IZY 1J2 0.02255 0.40683 1.89702
3 5IQT AKG 0.002469 0.45634 1.90476
4 5IQT 6CU 0.004281 0.44887 1.90476
5 4UX9 ANP 0.02093 0.40708 1.92308
6 1UNB AKG 0.003638 0.45944 1.92926
7 1UNB PN1 0.004091 0.45944 1.92926
8 3PQB VGP 0.0009216 0.48159 1.99601
9 4BG1 IVL 0.01156 0.42383 2.06718
10 3VKC FPQ 0.03221 0.40097 2.0979
11 4MLO PAM 0.01321 0.41118 2.17391
12 1UU6 BGC BGC BGC BGC 0.01055 0.43271 2.23214
13 2Q8C AKG 0.00006831 0.51074 2.27273
14 2Q8E OGA 0.00008741 0.50504 2.27273
15 5LRT ADP 0.02753 0.4077 2.3622
16 4XAC AKG 0.0001423 0.49436 2.38095
17 4NPL AKG 0.001197 0.45077 2.4
18 4IE6 UN9 0.00327 0.46194 2.42424
19 1OS7 AKG 0.009509 0.42511 2.4735
20 1OS7 TAU 0.009509 0.42511 2.4735
21 5UQD AKG 0.0003823 0.46185 2.48869
22 5V1B 8UY 0.0003259 0.48156 2.5
23 4J25 OGA 0.0009465 0.45517 2.62009
24 3W68 VIV 0.02966 0.40196 2.63158
25 4P8K 38C 0.02026 0.43863 2.65152
26 1OIJ AKG 0.001388 0.42029 2.65781
27 1OIK C26 0.01035 0.41956 2.65781
28 1OIK AKG 0.003454 0.41729 2.65781
29 4Q0L V14 0.03086 0.4069 2.6616
30 1N5S ADL 0.006865 0.42813 2.67857
31 4OCT AKG 0.000383 0.48411 2.7027
32 5FWJ MMK 0.0002653 0.48795 2.76008
33 1DMY AZM 0.01247 0.40612 2.82258
34 5SVV FMN 0.001051 0.47649 2.91971
35 5FP3 3JI 0.001524 0.46957 2.94118
36 5IXG OTP 0.03893 0.41881 2.95858
37 2Y6Q I7T 0.02365 0.43342 3.01508
38 5G3U ITW 0.01456 0.4414 3.0303
39 1LRH NLA 0.0077 0.41694 3.06748
40 5C5T AKG 0.0008916 0.46328 3.07018
41 4P7X YCP 0.00306 0.44808 3.08219
42 4P7X AKG 0.00306 0.44808 3.08219
43 2GJ5 VD3 0.02184 0.42655 3.08642
44 5GM5 CBI 0.00754 0.43021 3.18182
45 2QM9 TDZ 0.02107 0.41109 3.22581
46 4MP8 NAD 0.003428 0.47176 3.24484
47 1NX4 AKG 0.001308 0.44837 3.2967
48 3T4L ZEA 0.02328 0.40247 3.33333
49 4GCZ FMN 0.0002949 0.50311 3.37662
50 1DRY AKG 0.003203 0.46158 3.39506
51 1DRY AAG 0.003203 0.46158 3.39506
52 2V0U FMN 0.0002736 0.40146 3.42466
53 5EOB 5QQ 0.01964 0.43884 3.44828
54 1ST0 GTG 0.03198 0.41307 3.56083
55 5EPA AKG 0.000778 0.46147 3.58423
56 5CJF 520 0.01965 0.40032 3.58423
57 1MH5 HAL 0.0328 0.40306 3.65297
58 1MJJ HAL 0.03551 0.40041 3.65297
59 5LI1 ANP 0.0101 0.42605 3.67232
60 3H7J PPY 0.006303 0.42562 3.7037
61 3H9A PPY 0.01102 0.40313 3.7037
62 2GC0 PAN 0.001148 0.46965 3.7234
63 1FKB RAP 0.02068 0.42119 3.73832
64 4U03 GTP 0.02679 0.41233 3.74707
65 4MNS 2AX 0.01506 0.44301 3.77358
66 5KR7 6X9 0.00007215 0.52174 3.78788
67 5HA0 LTD 0.01388 0.42527 3.84615
68 2VQD AP2 0.0201 0.40813 3.87931
69 3RGA LSB 0.005996 0.43134 3.88693
70 3RGA ILD 0.0208 0.41297 3.88693
71 2WBP SIN 0.002492 0.46058 3.91061
72 2WBP ZZU 0.002492 0.46058 3.91061
73 4RFR RHN 0.004457 0.43994 3.94089
74 4BQY FNT 0.00008667 0.53246 3.96825
75 1QY1 PRZ 0.02072 0.4096 4.02299
76 3HQR OGA 0.0004963 0.48075 4.06504
77 4WUJ FMN 0.005305 0.43777 4.08163
78 4M26 ZZU 0.001999 0.47092 4.12088
79 4M26 SIN 0.001999 0.47092 4.12088
80 4M26 AKG 0.001297 0.44923 4.12088
81 2RDQ AKG 0.005457 0.43977 4.16667
82 3PFG TLO 0.0387 0.41664 4.18251
83 4DE9 VTP 0.03932 0.40701 4.1958
84 1IF7 SBR 0.02779 0.44927 4.2471
85 2YGO PCF 0.005688 0.45047 4.25532
86 3TAY MN0 0.01709 0.41869 4.29448
87 5JO1 6LM 0.02218 0.40719 4.32432
88 5L9B AKG 0.0002415 0.49385 4.36508
89 3E85 BSU 0.008406 0.45203 4.43038
90 3IS2 FAD 0.002547 0.46734 4.54545
91 2A1X AKG 0.0007551 0.4197 4.54545
92 2PR5 FMN 0.0002497 0.40278 4.54545
93 1OGX EQU 0.01767 0.40479 4.58015
94 4XCB HY0 0.01452 0.42363 4.5977
95 4XCB AKG 0.00948 0.40762 4.5977
96 4JZR 4JR 0.0005543 0.47384 4.62963
97 3D72 FAD 0.001442 0.48404 4.69799
98 5M0T AKG 0.001742 0.44448 4.7619
99 4BVA T3 0.01893 0.43194 4.77612
100 1CKM GTP 0.01269 0.4039 4.84848
101 3AMN CBK 0.02317 0.40999 4.90566
102 3AMN CBI 0.02317 0.40999 4.90566
103 5UWA 8ND 0.008741 0.44004 4.92611
104 4MUV PCG 0.01619 0.40874 4.92958
105 4R38 RBF 0.003029 0.45232 5
106 5I8T LAC 0.002907 0.43431 5.02793
107 3RM4 3RM 0.02361 0.41057 5.06329
108 2YGN PCF 0.006593 0.44711 5.12821
109 2CM4 RCL 0.005053 0.44197 5.33333
110 3KCC CMP 0.02531 0.40239 5.38462
111 5LUN ARG 0.005376 0.44758 5.39773
112 5LUN OGA 0.001677 0.446 5.39773
113 3SAO NKN 0.004869 0.42953 5.625
114 3AVR OGA 0.000275 0.47981 5.64972
115 3AVS OGA 0.0004948 0.47387 5.64972
116 4LA7 A1O 0.02878 0.40741 5.69948
117 2RKV ZBA 0.01707 0.43126 5.76497
118 4AZP A9M 0.01359 0.42291 5.7971
119 4IAW LIZ 0.01636 0.40145 5.85106
120 4ZXA H8N 0.002774 0.43752 5.95238
121 2ET1 GLV 0.008478 0.40763 5.97015
122 2JIG PD2 0.0008814 0.46347 6.25
123 4BXF AKG 0.004992 0.41722 6.33484
124 1ODM ASV 0.00008406 0.542 6.34441
125 4QM9 CYS 0.0008466 0.44537 6.35838
126 3MPB FRU 0.007525 0.42233 6.50407
127 5L7G 6QE 0.02431 0.40791 6.55738
128 3P7N FMN 0.0006155 0.48618 6.58915
129 4NV7 COA 0.02508 0.41298 6.62879
130 4WVO 3UZ 0.0344 0.40514 6.62983
131 2IUW AKG 0.0001162 0.50747 6.72269
132 3FW4 CAQ 0.02373 0.41255 6.74157
133 2Q0D ATP 0.007396 0.44662 6.79887
134 5KWY C3S 0.01378 0.41088 6.88259
135 5HV0 AKG 0.001222 0.46444 6.91244
136 3HUJ AGH 0.03937 0.42172 7.04225
137 5A3T MMK 0.002546 0.46955 7.06861
138 4Y24 TD2 0.008998 0.41312 7.14286
139 2Z77 HE7 0.01532 0.42066 7.19424
140 5ML3 DL3 0.04362 0.40902 7.38255
141 2A1L PCW 0.0233 0.43051 7.40741
142 5I0U DCY 0.003035 0.43784 7.5
143 2P7Q GG6 0.01191 0.4057 7.5188
144 4YGF AZM 0.007542 0.42948 7.69231
145 4TW7 37K 0.002441 0.4654 7.8125
146 5D48 L96 0.00394 0.45488 7.89474
147 5DJT FMN 0.0002569 0.50673 8.19672
148 5DJU FMN 0.0003062 0.50507 8.19672
149 5DQ8 FLF 0.01985 0.42281 8.75
150 5IVE 6E8 0.0005478 0.50496 8.78788
151 3RUG DB6 0.002544 0.48648 8.9404
152 4NW6 2NS 0.0467 0.40286 8.97833
153 1ZHX HC3 0.01624 0.42175 9.13242
154 2Z6D FMN 0.001347 0.46837 9.23077
155 1GP6 SIN 0.008935 0.43412 9.26966
156 1GP6 QUE 0.009523 0.43412 9.26966
157 1GP6 DH2 0.008935 0.43412 9.26966
158 3EW2 BTN 0.005236 0.42563 9.62963
159 3FW3 ETS 0.01306 0.40742 9.77444
160 4XT2 43L 0.02252 0.40966 9.91736
161 2IFB PLM 0.01963 0.41204 9.92366
162 5DRB 5FJ 0.01659 0.43913 9.96564
163 5I2E 67D 0.01915 0.43642 10.0775
164 3NFZ 3NF 0.008734 0.41716 10.0917
165 4WN5 MVC 0.006034 0.44029 10.4348
166 3W21 AKG 0.0002607 0.45426 10.6227
167 4NAO AKG 0.0006317 0.43645 11.0429
168 5FLJ QUE 0.01314 0.4179 11.2903
169 5EQU 5R6 0.006825 0.45598 11.4754
170 3KPB SAM 0.01499 0.43241 11.4754
171 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.01484 0.41438 11.5044
172 1J3R 6PG 0.002967 0.43944 11.5789
173 4P25 FUC GAL NAG FUC 0.02361 0.4033 11.9205
174 4D06 NAR 0.02513 0.40505 12.3675
175 5IXH OTP 0.03949 0.41477 12.4224
176 4ZU4 4TG 0.02573 0.40099 12.8378
177 4QJP V1F 0.0258 0.40968 12.9278
178 5BV3 M7G 0.01684 0.41087 13.0435
179 4Z28 BTN 0.009848 0.41135 13.4328
180 4IGQ THR M3L GLN 0.004391 0.43996 13.6111
181 4IGQ OGA 0.0003934 0.42954 13.6111
182 1JIF CU BLM 0.02352 0.41509 13.9344
183 3E2M E2M 0.02411 0.43808 14.0541
184 3N1S 5GP 0.01179 0.41301 14.2857
185 5BVS EIC 0.02364 0.40129 14.3939
186 3MTX PGT 0.01832 0.4262 14.5695
187 2Z6C FMN 0.0009816 0.47603 14.7287
188 4UF0 MMK 0.0006408 0.47554 14.7727
189 1FDQ HXA 0.01767 0.42339 15.2672
190 1BHX ASP PHE GLU GLU ILE 0.01347 0.40706 15.6463
191 5BVT PAM 0.02408 0.40608 15.6716
192 3STD MQ0 0.0301 0.40578 15.7576
193 5FU3 BGC BGC BGC 0.008531 0.40812 16.0377
194 4OMJ 2TX 0.03392 0.41107 16.187
195 5LY2 OGA 0.00003218 0.50924 16.5354
196 5FWE OGA 0.00005698 0.49742 16.5354
197 1MDC PLM 0.02616 0.40684 17.4242
198 2X32 OTP 0.02107 0.43458 18.9944
199 2YG2 S1P 0.0291 0.40092 23.8372
200 5T7I LAT NAG GAL 0.008593 0.40907 23.871
201 2Y0I AKG 0.000151 0.49157 24.4318
202 1H2M OGA 0.00006175 0.50997 24.6418
203 4B7E OGA 0.00007672 0.50699 24.6418
204 1H2K OGA 0.00006496 0.49371 24.6418
205 2WA4 069 0.0001063 0.45501 24.6418
206 5L9V OGA 0.0001461 0.50524 26.3158
207 5JSP DQY 0.001594 0.44369 29.8507
208 3P3N AKG 0.00004565 0.50077 30
209 2P5B OGA 0.0001708 0.50351 45.4545
210 3KV5 OGA 0.000000000169 0.808 47.9508
211 3PUA OGA 0.000001955 0.58836 47.9592
212 3KV4 OGA 0.000000006085 0.71122 48.3221
Pocket No.: 2; Query (leader) PDB : 3PUR; Ligand: 2HG; Similar sites found: 21
This union binding pocket(no: 2) in the query (biounit: 3pur.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3DER ALA LYS 0.02247 0.40754 2.31884
2 4OPC PGT 0.02345 0.45907 2.86976
3 2E5A LAQ 0.0241 0.41533 2.88184
4 3FW9 SLX 0.0241 0.40162 3.43434
5 1I00 D16 0.03645 0.40349 3.44828
6 1I00 UMP 0.03645 0.40349 3.44828
7 3OZ2 OZ2 0.03097 0.41547 3.52645
8 4QCK ASD 0.01975 0.40118 3.88601
9 3IX8 TX3 0.03761 0.40076 4.62428
10 4IPH 1FJ 0.03741 0.40061 4.87805
11 3WG3 A2G GAL NAG FUC 0.01156 0.40075 5.05618
12 3L9R L9R 0.0207 0.42539 5.10204
13 3E8T UQ8 0.01244 0.4534 5.90909
14 5ENQ 5QE 0.0305 0.40381 5.91716
15 5J75 6GQ 0.00863 0.42034 7.57576
16 5EFW FMN 0.0001511 0.5187 7.58621
17 2Y88 2ER 0.00846 0.44686 8.60656
18 5OO5 UUA 0.01128 0.41835 9.67742
19 1AV5 AP2 0.009735 0.41519 10.3175
20 4EES FMN 0.000218 0.5124 13.913
21 2X34 UQ8 0.0226 0.43203 18.232
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