Receptor
PDB id Resolution Class Description Source Keywords
1PGP 2.5 Å EC: 1.1.1.44 CRYSTALLOGRAPHIC STUDY OF COENZYME, COENZYME ANALOGUE AND SU BINDING IN 6-PHOSPHOGLUCONATE DEHYDROGENASE: IMPLICATIONS FS PECIFICITY AND THE ENZYME MECHANISM OVIS ARIES OXIDOREDUCTASE (CHOH(D)-NADP+(A))
Ref.: CRYSTALLOGRAPHIC STUDY OF COENZYME, COENZYME ANALOG SUBSTRATE BINDING IN 6-PHOSPHOGLUCONATE DEHYDROGENA IMPLICATIONS FOR NADP SPECIFICITY AND THE ENZYME ME STRUCTURE V. 2 651 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6PG A:502;
Valid;
none;
Kd = 2 uM
276.135 C6 H13 O10 P C([C@...
SO4 A:508;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PGP 2.5 Å EC: 1.1.1.44 CRYSTALLOGRAPHIC STUDY OF COENZYME, COENZYME ANALOGUE AND SU BINDING IN 6-PHOSPHOGLUCONATE DEHYDROGENASE: IMPLICATIONS FS PECIFICITY AND THE ENZYME MECHANISM OVIS ARIES OXIDOREDUCTASE (CHOH(D)-NADP+(A))
Ref.: CRYSTALLOGRAPHIC STUDY OF COENZYME, COENZYME ANALOG SUBSTRATE BINDING IN 6-PHOSPHOGLUCONATE DEHYDROGENA IMPLICATIONS FOR NADP SPECIFICITY AND THE ENZYME ME STRUCTURE V. 2 651 1994
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1PGP Kd = 2 uM 6PG C6 H13 O10 P C([C@H]([C....
2 4GWK Ki = 489 uM 3PG C3 H7 O7 P C([C@H](C(....
3 1PGO - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
4 1PGN - NBP C21 H27 Br N7 O17 P3 c1cc(c[n+]....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2ZYA - 6PG C6 H13 O10 P C([C@H]([C....
2 3FWN - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
3 2ZYD - GLO C6 H12 O6 C([C@H]([C....
4 2W8Z - 6PG C6 H13 O10 P C([C@H]([C....
5 2W90 - 6PG C6 H13 O10 P C([C@H]([C....
6 1PGP Kd = 2 uM 6PG C6 H13 O10 P C([C@H]([C....
7 4GWK Ki = 489 uM 3PG C3 H7 O7 P C([C@H](C(....
8 1PGO - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 1PGN - NBP C21 H27 Br N7 O17 P3 c1cc(c[n+]....
10 2IYO - 6PG C6 H13 O10 P C([C@H]([C....
11 2IZ1 - RES C4 H10 N O8 P C([C@H]([C....
12 2P4Q - FLC C6 H5 O7 C(C(=O)[O-....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2ZYA - 6PG C6 H13 O10 P C([C@H]([C....
2 3FWN - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
3 2ZYD - GLO C6 H12 O6 C([C@H]([C....
4 2W8Z - 6PG C6 H13 O10 P C([C@H]([C....
5 2W90 - 6PG C6 H13 O10 P C([C@H]([C....
6 1PGP Kd = 2 uM 6PG C6 H13 O10 P C([C@H]([C....
7 4GWK Ki = 489 uM 3PG C3 H7 O7 P C([C@H](C(....
8 1PGO - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 1PGN - NBP C21 H27 Br N7 O17 P3 c1cc(c[n+]....
10 2IYO - 6PG C6 H13 O10 P C([C@H]([C....
11 2IZ1 - RES C4 H10 N O8 P C([C@H]([C....
12 2P4Q - FLC C6 H5 O7 C(C(=O)[O-....
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 : 1PGP; Ligand: 6PG; Similar sites found: 229
This union binding pocket(no: 1) in the query (biounit: 1pgp.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1T10 F6P 0.03932 0.40073 1.24481
2 2PV7 NAD 0.0004613 0.44728 1.34228
3 4M5P MLA 0.01004 0.46116 1.4742
4 4M5P 23W 0.01127 0.44349 1.4742
5 1WDA BAG 0.009202 0.42029 1.65975
6 4A7W GTP 0.003246 0.473 1.66667
7 3NGL NAP 0.002582 0.43572 1.81159
8 2Y7P SAL 0.002917 0.44733 1.83486
9 3OJO NAD 0.00006745 0.4969 1.85615
10 4RQU NAD 0.001847 0.42043 1.86667
11 1Y42 TYR 0.006491 0.4318 1.86722
12 4EDF UPG 0.000172 0.40103 1.86722
13 1XX4 BAM 0.002938 0.48163 1.91571
14 1PL6 NAD 0.000958 0.45486 1.96629
15 1PL6 572 0.002758 0.40611 1.96629
16 3WBF NAP 0.004617 0.40478 1.96721
17 3P3N AKG 0.04394 0.40287 2.00573
18 3H8V ATP 0.02123 0.40047 2.05479
19 4E5N NAD 0.002986 0.40721 2.12121
20 2BII MTV 0.002454 0.4046 2.12264
21 2F2U M77 0.003063 0.43602 2.23881
22 1BW9 NAD 0.001708 0.44018 2.24719
23 1C1X NAD 0.0003781 0.45407 2.25352
24 1UXG NAD 0.002592 0.40032 2.26537
25 2ZWS PLM 0.0002943 0.55922 2.28216
26 1X7D NAD 0.003132 0.41142 2.28571
27 3LE7 ADE 0.04874 0.40718 2.29885
28 1VI2 NAD 0.006856 0.41382 2.33333
29 4M51 BEZ 0.007567 0.45237 2.34192
30 4OB6 S2T 0.006967 0.40883 2.34604
31 1Z41 FMN 0.006955 0.40886 2.36686
32 1Z48 FMN 0.007493 0.40761 2.36686
33 1Z44 FMN 0.01337 0.40135 2.36686
34 1Q11 TYE 0.03043 0.40164 2.41935
35 1F8F NAD 0.000724 0.44587 2.42588
36 1NPD NAD 0.006795 0.40832 2.43056
37 1DLJ UGA 0.00003412 0.4162 2.48756
38 1DLJ NAI 0.00005329 0.41066 2.48756
39 2XDQ MGX 0.03395 0.42478 2.48963
40 1LTH NAD 0.0001068 0.48421 2.50784
41 3MD0 GDP 0.01387 0.41254 2.53521
42 3A2Y TS5 0.008351 0.40223 2.53807
43 3JV7 NAD 0.005085 0.40073 2.6087
44 2EB5 OXL 0.006064 0.4442 2.62172
45 1D1T NAD 0.002067 0.4108 2.68097
46 1Z82 NDP 0.002353 0.41901 2.68657
47 2NVK NAP 0.003483 0.46793 2.6971
48 1GJW MAL 0.005174 0.42643 2.6971
49 1GJW GLC 0.04823 0.40562 2.6971
50 4KOA NDP 0.01853 0.40627 2.7027
51 1V6A TRE 0.002554 0.47606 2.71084
52 4V3I ASP LEU THR ARG PRO 0.01178 0.43987 2.72374
53 1YQD NAP 0.002763 0.40374 2.73224
54 1N1G BCP 0.002216 0.40267 2.73224
55 3BRE C2E 0.02679 0.41328 2.7933
56 2Z9V PXM 0.01953 0.41033 2.80612
57 1EZ4 NAD 0.0009082 0.43861 2.83019
58 3LTW HLZ 0.02311 0.41638 2.85714
59 3ICS ADP 0.003404 0.45357 2.89116
60 3VPH OXM 0.0007363 0.4198 2.90323
61 3VPH NAD 0.001525 0.41326 2.90323
62 1LJ8 NAD 0.0004606 0.465 2.90456
63 1M2W NAD 0.0008392 0.45003 2.90456
64 1J49 NAD 0.002309 0.41662 2.90456
65 1DRV A3D 0.003338 0.42748 2.9304
66 1CDO NAD 0.0003797 0.454 2.94118
67 1DIG NAP 0.001912 0.41207 2.94118
68 1DIG L37 0.00225 0.40702 2.94118
69 1OBD AMP 0.02536 0.40084 2.94118
70 2Q8H TF4 0.0004968 0.52268 2.9484
71 4MP8 MLI 0.0000751 0.4139 2.94985
72 2VWA PTY 0.01522 0.42519 2.9703
73 3UDG TMP 0.0146 0.46182 2.99003
74 2RAB NAD 0.008419 0.40173 3.02376
75 1G8S MET 0.01718 0.42256 3.04348
76 1PEA ACM 0.03275 0.41956 3.11688
77 3SJU NDP 0.0004035 0.40742 3.22581
78 1SQ5 PAU 0.01752 0.41246 3.24675
79 4E28 9MZ 0.01184 0.4303 3.38462
80 1U8X NAD 0.003471 0.41494 3.38983
81 4LHM AZZ 0.02932 0.4067 3.40909
82 1I2B UPG 0.00007884 0.43138 3.46535
83 1I2B USQ 0.00007884 0.43138 3.46535
84 3QDY A2G GAL 0.003167 0.47175 3.4965
85 3QDT A2G GAL 0.008024 0.45106 3.4965
86 3QDY CBS 0.007572 0.44568 3.4965
87 2OFE NAG 0.01932 0.42011 3.52113
88 3QV9 QV7 0.01054 0.42735 3.52697
89 1RZM E4P 0.006483 0.44902 3.5503
90 3ABI NAD 0.00194 0.41692 3.56164
91 3KB6 NAD 0.001775 0.4239 3.59281
92 3BAZ NAP 0.0006747 0.44714 3.6036
93 9LDB NAD 0.0004059 0.44019 3.61446
94 9LDT NAD 0.0003726 0.41215 3.61446
95 1Y9Q MED 0.02246 0.41697 3.64583
96 1C3V NDP 0.003342 0.40534 3.67347
97 1LVL NAD 0.002292 0.43801 3.71179
98 3A1I UNU 0.003366 0.43429 3.73444
99 1O0S NAI 0.002542 0.42942 3.73444
100 4RJK PYR 0.02384 0.42671 3.73444
101 4RJK TPP 0.0003203 0.4198 3.73444
102 1X14 NAD 0.02197 0.40275 3.74065
103 3R51 MMA 0.02843 0.42894 3.75
104 1E5Q NDP 0.002738 0.41371 3.77778
105 2PR5 FMN 0.007716 0.40012 3.78788
106 3F81 STT 0.001053 0.50533 3.82514
107 2QV7 ADP 0.001348 0.43649 3.85757
108 2Q37 3AL 0.006915 0.43581 3.8674
109 1GUZ NAD 0.0003354 0.40937 3.87097
110 1GV0 NAD 0.0004571 0.40798 3.87097
111 3MAG 3MA 0.004005 0.48334 3.90879
112 3MAG SAH 0.001672 0.42074 3.90879
113 2GCG NDP 0.001954 0.41947 3.93939
114 1LDM NAD 0.0001187 0.46382 3.95137
115 1O6Z NAD 0.000544 0.45448 3.9604
116 1ULE GLA GAL NAG 0.01438 0.43803 4
117 3PLN U5P 0.003943 0.44148 4.00943
118 4COQ SAN 0.04211 0.40377 4.04858
119 2A92 NAI 0.0009315 0.42377 4.04984
120 3UEC ALA ARG TPO LYS 0.008474 0.44326 4.10959
121 3BHO B4P 0.01729 0.44798 4.14938
122 1A27 EST 0.007501 0.40759 4.15225
123 1HYE NAP 0.0003313 0.46731 4.15335
124 2D5A COA 0.003171 0.4253 4.16667
125 4MDH NAD 0.004879 0.40634 4.19162
126 5MDH NAD 0.003941 0.41005 4.2042
127 2CBZ ATP 0.01916 0.42362 4.21941
128 2Y7G AAE 0.01175 0.40001 4.25532
129 1O9U ADZ 0.003421 0.47811 4.28571
130 2BH9 NAP 0.01633 0.41214 4.35685
131 1F3L SAH 0.001428 0.41588 4.36137
132 3JQ3 ADP 0.006082 0.42347 4.37158
133 2YVF FAD 0.000537 0.41219 4.41176
134 1ZMD NAI 0.007874 0.40562 4.43038
135 2JBH 5GP 0.007509 0.42413 4.44444
136 3GGO NAI 0.0004131 0.40897 4.4586
137 2B7N NTM 0.01109 0.42632 4.56432
138 1QZZ SAM 0.01253 0.40248 4.56432
139 2QLX RM4 0.01003 0.43964 4.62963
140 1K6M AGS 0.003252 0.40366 4.62963
141 2GN2 C5P 0.02444 0.43039 4.67836
142 1EJE FMN 0.001105 0.43121 4.6875
143 2WMO GTP 0.002056 0.43376 4.73684
144 2Q0L NAP 0.007015 0.42989 4.82315
145 2CVQ NDP 0.005032 0.40331 4.89297
146 1YJQ NAP 0.0001014 0.45665 4.9505
147 1LSS NAD 0.001486 0.44638 5
148 4J4H NAI 0.004319 0.40013 5.01931
149 4WVH ASP HIS ASP ALA HIS ALA 0.0005627 0.47289 5.06567
150 1P77 ATR 0.0003193 0.52402 5.14706
151 3RF4 FUN 0.003544 0.44355 5.17241
152 2O66 FLC 0.008143 0.43253 5.18518
153 1MUU NAD 0.0003781 0.45753 5.27523
154 1GU3 BGC BGC BGC BGC BGC 0.03021 0.40178 5.36913
155 1MV8 NAD 0.0001097 0.47589 5.50459
156 1JAY NAP 0.0008056 0.45442 5.66038
157 1SB8 UD2 0.0002099 0.41764 5.68182
158 3SHR CMP 0.009236 0.41582 5.68562
159 4JWX 1N4 0.006066 0.43311 5.71429
160 2WPF FAD 0.01176 0.40804 5.80913
161 2WPF WPF 0.01621 0.4037 5.80913
162 1KYQ NAD 0.002854 0.44471 5.83942
163 1ZJ6 G3D 0.01519 0.4028 5.88235
164 1V7R CIT 0.02186 0.44227 5.91398
165 3S9K CIT 0.002269 0.52993 5.9322
166 4B9E FAH 0.004379 0.45743 5.98007
167 1LDN NAD 0.0004638 0.41074 6.01266
168 1W3R PYR 0.01831 0.43263 6.01852
169 3ZPG 5GP 0.03825 0.42198 6.02094
170 3I8P 840 0.005817 0.41187 6.08899
171 2DT5 NAD 0.0007621 0.43554 6.16114
172 2HMT NAI 0.0006027 0.45991 6.25
173 4K30 NLG 0.01026 0.41389 6.25
174 2YLD CMO 0.005669 0.44559 6.29921
175 4DPL NAP 0.003663 0.40624 6.40669
176 1EYE PMM 0.00326 0.4302 6.42857
177 1HYH NAD 0.000587 0.43409 6.47249
178 1B0U ATP 0.005926 0.41156 6.48855
179 1SS4 CIT 0.0003516 0.57467 6.53595
180 1SS4 GSH 0.00377 0.49537 6.53595
181 1A5Z NAD 0.003335 0.4275 6.58307
182 4K28 NAD 0.006291 0.40703 6.69145
183 2HNK SAH 0.003156 0.41083 6.69456
184 1OMO NAD 0.0004414 0.4583 6.8323
185 1I0Z NAI 0.0002786 0.44951 6.90691
186 1FW1 GSH 0.007828 0.41064 6.94444
187 1GQ2 NAP 0.00585 0.40073 7.05394
188 3NOJ PYR 0.01561 0.43971 7.14286
189 1XE7 GUN 0.02628 0.43079 7.38916
190 1YRX FMN 0.002047 0.43384 7.43802
191 3DG6 MUC 0.01114 0.40451 7.67635
192 2HJR APR 0.00103 0.44622 7.92683
193 2YVJ NAI 0.00389 0.43467 8.25688
194 4BVA T3 0.001043 0.41438 8.35821
195 4BVA NDP 0.0006419 0.40684 8.35821
196 3KMT SAH 0.0113 0.40427 8.40336
197 1BTN I3P 0.01184 0.46986 8.49057
198 3I0O SMI 0.009481 0.42948 8.84956
199 4F4S EFO 0.001577 0.45926 9.21053
200 1W7J ADP BEF 0.009046 0.40092 9.27152
201 1Y75 NAG 0.0231 0.40287 9.32203
202 2QCX PF1 0.02731 0.40814 9.88593
203 2V5E SCR 0.001006 0.51663 9.90099
204 2C5S AMP 0.009855 0.419 9.92736
205 2NCD ADP 0.008038 0.43279 10
206 1ZS6 ADP 0.01568 0.41022 10.0592
207 1NYT NAP 0.001494 0.43287 10.3321
208 4F8L AES 0.03952 0.43881 10.3448
209 4F8L GAL 0.04579 0.43149 10.3448
210 3KJQ B94 0.003018 0.43157 11.5854
211 1T26 NAI 0.002555 0.4047 11.8012
212 5JE8 NAD 0.01156 0.4281 11.9205
213 3BY8 MLT 0.03201 0.41457 11.9718
214 1MZV AMP 0.003568 0.43323 12.766
215 2FOI JPA 0.008199 0.418 13.3333
216 2F1K NAP 0.001065 0.4358 14.3369
217 2NU8 COA 0.003994 0.41246 15.625
218 1YOA FMN 0.01121 0.46739 15.7233
219 2C3W GLC GLC GLC GLC 0.03469 0.41461 16.6667
220 1LNX URI 0.01981 0.41005 17.284
221 1UO5 PIH 0.03616 0.42175 20.5882
222 3B1F NAD 0.0001579 0.48528 20.6897
223 2JGS BTN 0.006615 0.43402 21.5385
224 2E1A MSE 0.01959 0.406 24
225 3Q3C NAD 0.00009673 0.41427 24.0803
226 1VPD TLA 0.00004052 0.58116 26.7559
227 2CVZ NDP 0.00000388 0.53484 27.6817
228 1WP4 NDP 0.000001068 0.55251 28.7197
229 4CCO OGA 0.01084 0.42182 35
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