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 26 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 24 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 18 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
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 2OP 0.421053 0.611111
11 LAC 0.421053 0.611111
12 IPM 0.416667 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HPF; Ligand: GAE; Similar sites found: 8
This union binding pocket(no: 1) in the query (biounit: 3hpf.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RPL 3UC 0.0386 0.41712 4.09207
2 4KJG 4NP 0.02041 0.40511 4.34783
3 2DW7 SRT 0.008386 0.41392 4.37018
4 1EC9 XYH 0.0007329 0.43411 15.0895
5 2HXT EHM 0.006549 0.40617 15.8568
6 3R1Z ALA DGL 0.004659 0.41284 40.8971
7 3DG6 MUC 0.008874 0.40021 41.9619
8 3DGB MUC 0.001348 0.44194 42.6702
Pocket No.: 2; Query (leader) PDB : 3HPF; Ligand: GAE; 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: 3hpf.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3HPF; Ligand: GAE; Similar sites found: 221
This union binding pocket(no: 3) in the query (biounit: 3hpf.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YRX FMN 0.006983 0.41152 None
2 4F4S EFO 0.02088 0.40801 None
3 1WL4 COA 0.0001087 0.42003 1.02302
4 4DN8 BMA 0.01009 0.43255 1.28205
5 4HZX G39 0.00005975 0.42217 1.28866
6 3I0O ADP 0.01217 0.4097 1.47493
7 2YP9 SIA CMO 0.0003551 0.45512 1.53453
8 2Q8H TF4 0.009032 0.45456 1.53453
9 4KS1 2H8 0.00007901 0.42382 1.53846
10 1OMZ UD2 0.00006448 0.42623 1.70648
11 2ZWS PLM 0.002606 0.50308 1.79028
12 3TI8 LNV 0.00002758 0.41263 2.04604
13 2Y7G AAE 0.006739 0.40829 2.12766
14 1F8F NAD 0.001178 0.40086 2.15633
15 3P7I P7I 0.007537 0.4278 2.18069
16 1S8F GDP 0.01014 0.40508 2.25989
17 4LHM AZZ 0.03849 0.40019 2.27273
18 4P87 4NP 0.0005243 0.41524 2.30179
19 1C7S CBS 0.007678 0.41387 2.30179
20 1I0Z OXM 0.01089 0.45022 2.4024
21 4KCT PYR 0.001492 0.45335 2.40481
22 1LDM NAD 0.0002171 0.42855 2.43161
23 1T26 GBD 0.00001618 0.47968 2.48447
24 1T26 NAI 0.00001618 0.47968 2.48447
25 3LTW HLZ 0.01334 0.42677 2.5
26 3Q2I HP7 0.0003505 0.42089 2.54237
27 1ZFJ IMP 0.0002648 0.40946 2.55754
28 1Y42 TYR 0.02549 0.40411 2.55754
29 2BJK NAD 0.001135 0.40006 2.55754
30 3K3G MMU 0.003471 0.44559 2.64706
31 1CR1 TTP 0.001369 0.40787 2.7027
32 2BLE 5GP 0.0001867 0.42719 2.7248
33 2JFV FLC 0.02 0.41836 2.74914
34 1N9L FMN 0.006825 0.40099 2.75229
35 2NZ2 ASP 0.001064 0.46565 2.8133
36 3O03 NAP 0.00003548 0.44618 2.8133
37 2NZ2 CIR 0.0007336 0.41071 2.8133
38 1GJW GLC 0.04655 0.40543 2.8133
39 2ZO9 MLI 0.002878 0.43359 2.91971
40 4GZP G39 0.000003081 0.43591 3.06905
41 4QN6 LNV 0.00007621 0.40739 3.06905
42 2Q1A 2KT 0.00006917 0.45941 3.07167
43 4QN7 G39 0.00007911 0.4135 3.07692
44 3IU9 T07 0.00008145 0.43672 3.125
45 3GJB AKG 0.004238 0.43378 3.1348
46 1LTH NAD 0.00009435 0.43021 3.1348
47 3MB5 SAM 0.0002446 0.4166 3.13725
48 2GN2 C5P 0.00115 0.43353 3.21637
49 1JQ5 NAD 0.0001626 0.4615 3.24324
50 1RZM PEP 0.007176 0.42875 3.25444
51 1RZM E4P 0.04099 0.40821 3.25444
52 3NKT 1HN 0.0005453 0.41471 3.26087
53 2Q37 3AL 0.03795 0.40047 3.31492
54 1TV5 ORO 0.001742 0.42883 3.32481
55 1TV5 A26 0.0009136 0.42128 3.32481
56 3DJL FAD 0.001402 0.41261 3.32481
57 4N02 FNR 0.00004686 0.43881 3.36134
58 1Y75 NAG 0.004869 0.43117 3.38983
59 4CMF PXG 0.000001914 0.47572 3.41615
60 1KW6 BPY 0.001231 0.405 3.42466
61 2WGC SIA GAL BGC 0.03562 0.43696 3.50877
62 1ZZ7 S0H 0.02947 0.40126 3.53535
63 4HE2 AMP 0.00001405 0.44762 3.5503
64 1FX8 BOG 0.00101 0.43564 3.55872
65 4KQL 1SG 0.0003637 0.42042 3.58056
66 1DXY NAD 0.00349 0.40589 3.6036
67 2B7N NTM 0.01573 0.41825 3.663
68 3FPZ AHZ 0.001252 0.4141 3.68098
69 5A2J ALA PRO ASP THR ARG PRO 0.04449 0.41448 3.68852
70 2HFK E4H 0.00914 0.42406 3.76176
71 3RO7 TDR 0.0002475 0.4433 3.77358
72 1FNZ A2G 0.003348 0.40207 3.79747
73 4M5P 23W 0.005205 0.45958 3.83632
74 4M5P MLA 0.01242 0.45494 3.83632
75 4GQB 0XU 0.0001122 0.42808 3.83632
76 1X1T NAD 0.001129 0.41169 3.84615
77 2ZYF AKG 0.008489 0.42073 3.9267
78 4JWX 1N4 0.02555 0.40406 3.92857
79 1XMV ADP 0.0001136 0.42694 3.93258
80 4BPM GSH 0.001894 0.40089 3.93258
81 4M7F BM3 0.000002582 0.58188 3.9823
82 1ULE GLA GAL NAG 0.007701 0.43815 4
83 1H8G CHT 0.004303 0.49046 4.21053
84 1Y2W NAG 0.03666 0.40571 4.22535
85 1FWY UD1 0.0001104 0.4189 4.22961
86 2WL9 MBD 0.00004619 0.45635 4.2623
87 4KCF AKM 0.00008231 0.42988 4.34783
88 1JQN DCO 0.0001845 0.40966 4.34783
89 3V91 UPG 0.000001858 0.41607 4.46735
90 1SS4 GSH 0.002611 0.50469 4.57516
91 1SS4 CIT 0.01524 0.4068 4.57516
92 3NGU ADP 0.001083 0.4436 4.63576
93 2X61 NGA GAL SIA 0.0006712 0.4095 4.65116
94 1A8S PPI 0.001562 0.44456 4.7619
95 2C1Q BTN 0.0001426 0.41206 4.7619
96 1J2Z SOG 0.009555 0.40066 4.81482
97 1CKM GTP 0.02297 0.40196 4.84848
98 1Q3Q ANP 0.0000579 0.44007 4.85933
99 3FSJ D7K 0.001794 0.40438 4.85933
100 1E5F PLP 0.009368 0.40276 4.85933
101 3QDY A2G GAL 0.02995 0.42058 4.8951
102 3QDY CBS 0.02441 0.41944 4.8951
103 1GSA ADP 0.0000002474 0.49798 5.06329
104 1GSA GSH 0.000006658 0.4505 5.06329
105 3VOZ 04A 0.0006405 0.44308 5.07937
106 1I2B UPG 0.0001237 0.46356 5.11509
107 1I2B NAD 0.0001237 0.46356 5.11509
108 1I2B USQ 0.0001237 0.46356 5.11509
109 4RJK PYR 0.01563 0.45792 5.11509
110 2Q09 DI6 0.0098 0.41803 5.11509
111 4TSK NDP 0.000655 0.40981 5.14286
112 5RHN 8BR 0.00169 0.43149 5.21739
113 2NCD ADP 0.02735 0.40711 5.37084
114 3NOJ PYR 0.01456 0.41737 5.46218
115 1ECM TSA 0.01858 0.40597 5.50459
116 4B7J G39 0.00000444 0.44246 5.6266
117 4IVG ANP 0.00009042 0.42873 5.6266
118 4LCQ URQ 0.00001151 0.42174 5.6266
119 4AF0 IMP 0.0001383 0.42151 5.6266
120 1VCO GLN 0.0003782 0.41964 5.6266
121 4TMK T5A 0.00006981 0.46715 5.6338
122 2JBH 5GP 0.01072 0.41635 5.77778
123 1SQ5 ADP 0.005256 0.42059 5.84416
124 1SQ5 PAU 0.02196 0.40702 5.84416
125 2ZJ5 ADP 0.008667 0.43019 5.88235
126 4M51 BEZ 0.0318 0.41923 5.88235
127 4DA6 GA2 0.0008072 0.40555 5.92885
128 2H6B 3C4 0.0008719 0.40459 6
129 1G8S MET 0.04094 0.40339 6.08696
130 1BDB NAD 0.002253 0.40273 6.13718
131 1H0C AOA 0.04849 0.40454 6.13811
132 1JA9 NDP 0.0001228 0.43894 6.20438
133 3FS8 ACO 0.002428 0.40762 6.22711
134 4IAE 1DX 0.0005214 0.40965 6.34921
135 3A1I UNU 0.01938 0.40117 6.39386
136 2TOH HBI 0.000001807 0.42736 6.41399
137 3K9W 4PS 0.005906 0.4002 6.41711
138 3K9W ADE 0.005906 0.4002 6.41711
139 2QLX RM4 0.0264 0.41775 6.48148
140 1BTN I3P 0.003258 0.49727 6.60377
141 1NVU GTP 0.0002992 0.41784 6.62651
142 2IMP NAI 0.001005 0.41699 6.64962
143 3CKZ ZMR 0.00005849 0.42496 6.75325
144 1PEA ACM 0.03106 0.41977 6.75325
145 1P4C FMN 0.00002908 0.45584 6.84211
146 1MXI SAH 0.003957 0.40967 6.875
147 4F8L GAL 0.00847 0.47339 6.89655
148 2OWZ F6P 0.000106 0.41551 6.92771
149 1SJW NGV 0.004031 0.41692 6.94444
150 1EDO NAP 0.00011 0.44036 6.96721
151 2RDT 2RD 0.00001865 0.46153 6.97674
152 2RDT FMN 0.0000541 0.43901 6.97674
153 4QCK ASD 0.0004006 0.42231 6.99482
154 1G6O ADP 0.000294 0.41805 7.27273
155 1F5F DHT 0.003282 0.41641 7.31707
156 3KJQ B94 0.01342 0.40396 7.36842
157 1G7V PAI 0.00008957 0.41747 7.39437
158 4G1V FAD 0.0002856 0.44135 7.41688
159 4OYA 1VE 0.0008148 0.42866 7.41688
160 2BGM NAJ 0.000001804 0.48333 7.55396
161 1V5F TPP 0.0004727 0.45111 7.67263
162 1V5F FAD 0.0004727 0.45111 7.67263
163 1Y9Q MED 0.004737 0.44819 7.8125
164 2RCN GDP 0.008667 0.4159 7.82123
165 4A3R CIT 0.000001367 0.45964 7.92839
166 2Z9V PXM 0.02236 0.40667 7.92839
167 1MZV AMP 0.007694 0.41807 8.08511
168 4MOB ADP 0.007464 0.40476 8.13253
169 1YBQ BDH 0.00002935 0.42478 8.20513
170 1ONX ASP 0.0003167 0.42203 8.20513
171 1VQ2 DDN 0.001405 0.40333 8.29016
172 3TKA CTN 0.0001787 0.57389 8.35735
173 1N6B DMZ 0.00007188 0.41738 8.4399
174 43CA NPO 0.03065 0.44461 8.54701
175 2YLD CMO 0.04428 0.40174 8.66142
176 2PN6 GLN 0.0009406 0.41405 8.66667
177 1YOE RIB 0.000002078 0.43963 8.69565
178 1TUV VK3 0.02387 0.43202 8.77193
179 4PB2 5UD 0.00241 0.41757 8.96226
180 2VDJ HSE 0.02334 0.42617 8.9701
181 1E4E PHY 0.006203 0.40969 9.0379
182 2QCX PF1 0.001042 0.47247 9.12547
183 1EJE FMN 0.004022 0.40942 9.375
184 3KPE TM3 0.002222 0.4638 9.80392
185 2ZJF BSU 0.01206 0.40986 9.94475
186 4K30 NLG 0.0125 0.41798 10
187 2YYJ 4HP 0.0002527 0.43647 10.2302
188 2YYJ FAD 0.0002527 0.43647 10.2302
189 2Z5Y HRM 0.0002015 0.42119 10.2302
190 1XE7 GUN 0.02701 0.42914 10.3448
191 4Q3S X7A 0.0003805 0.41787 10.6494
192 1XX4 BAM 0.003646 0.44462 10.728
193 3SJ0 DXC 0.009481 0.43977 11.2676
194 1GU3 BGC BGC BGC BGC BGC 0.02832 0.40205 11.4094
195 3P3N AKG 0.006508 0.44163 11.4613
196 1C1L GAL BGC 0.02091 0.42278 11.6788
197 1RP0 AHZ 0.0002223 0.43129 12.3239
198 1NU4 MLA 0.01829 0.40627 12.3711
199 3OIG NAD 0.0005128 0.4145 13.1579
200 3DUR KDO 0.02111 0.40779 13.2231
201 3K37 BCZ 0.0008619 0.41778 13.2992
202 4NAO AKG 0.03897 0.4093 13.8037
203 1WKL ADP 0.007168 0.40021 13.8686
204 3D3H M4O 0.006282 0.40947 16
205 2NLI FMN 0.0008345 0.40164 16.0326
206 2NLI LAC 0.0008345 0.40164 16.0326
207 2XD9 XD9 0.004095 0.41781 16.1677
208 2FOI JPA 0.01032 0.4127 16.6667
209 3CH5 GDP 0.000303 0.40378 17.3077
210 1F1V DHY 0.02299 0.40194 17.3375
211 2GJ3 FAD 0.0003555 0.42938 19.1667
212 1A5Z OXM 0.00003511 0.57025 20.0627
213 1A5Z FBP 0.004316 0.40482 20.0627
214 1EXB NDP 0.00002043 0.46368 20.3883
215 2FYU FDN 0.006073 0.40285 20.9091
216 3S9K CIT 0.01211 0.46326 22.0339
217 3CXO 3LR 0.000001339 0.4437 23.7852
218 2HMT NAI 0.0002492 0.4144 25
219 1JH7 UVC 0.007648 0.4327 30.1587
220 3ZZS TRP 0.00007789 0.41368 38.4615
221 3UXL CFI 0.00002632 0.40745 40.2089
Pocket No.: 4; Query (leader) PDB : 3HPF; Ligand: GAE; Similar sites found: 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 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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