Receptor
PDB id Resolution Class Description Source Keywords
1KWK 2.2 Å EC: 3.2.1.23 CRYSTAL STRUCTURE OF THERMUS THERMOPHILUS A4 BETA-GALACTOSID COMPLEX WITH GALACTOSE THERMUS THERMOPHILUS TIM BARREL GLYCOSIDE HYDROLASE FAMILY 42 TRIMER GALACTOSEHYDROLASE
Ref.: TRIMERIC CRYSTAL STRUCTURE OF THE GLYCOSIDE HYDROLA 42 BETA-GALACTOSIDASE FROM THERMUS THERMOPHILUS A4 STRUCTURE OF ITS COMPLEX WITH GALACTOSE. J.MOL.BIOL. V. 322 79 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:804;
A:805;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CL A:801;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GAL A:701;
Valid;
none;
submit data
180.156 C6 H12 O6 C([C@...
MPD A:802;
A:803;
Invalid;
Invalid;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
ZN A:806;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KWK 2.2 Å EC: 3.2.1.23 CRYSTAL STRUCTURE OF THERMUS THERMOPHILUS A4 BETA-GALACTOSID COMPLEX WITH GALACTOSE THERMUS THERMOPHILUS TIM BARREL GLYCOSIDE HYDROLASE FAMILY 42 TRIMER GALACTOSEHYDROLASE
Ref.: TRIMERIC CRYSTAL STRUCTURE OF THE GLYCOSIDE HYDROLA 42 BETA-GALACTOSIDASE FROM THERMUS THERMOPHILUS A4 STRUCTURE OF ITS COMPLEX WITH GALACTOSE. J.MOL.BIOL. V. 322 79 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1KWK - GAL C6 H12 O6 C([C@@H]1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1KWK - GAL C6 H12 O6 C([C@@H]1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1KWK - GAL C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL; Similar ligands found: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL 1 1
2 BMA 1 1
3 GXL 1 1
4 GLA 1 1
5 ALL 1 1
6 GLC 1 1
7 BGC 1 1
8 GIV 1 1
9 MAN 1 1
10 WOO 1 1
11 32O 0.653846 0.866667
12 RIB 0.653846 0.866667
13 FUB 0.653846 0.866667
14 Z6J 0.653846 0.866667
15 AHR 0.653846 0.866667
16 BMA BMA MAN 0.545455 0.823529
17 GLA BGC 0.511628 0.848485
18 LAK 0.511628 0.848485
19 BGC GLA 0.511628 0.848485
20 GLA BMA 0.511628 0.848485
21 MAN BMA 0.511628 0.848485
22 GLA GLC 0.511628 0.848485
23 GAL GAL 0.511628 0.848485
24 MLB 0.511628 0.848485
25 BMA GLA 0.511628 0.848485
26 BMA BMA BMA BMA BMA BMA MAN 0.5 0.823529
27 YDR 0.5 0.8
28 MAN BMA BMA BMA BMA BMA 0.5 0.823529
29 GLC GLC GLC GLC BGC 0.488889 0.848485
30 GLC GLC GLC 0.488889 0.848485
31 MAN MAN MAN 0.488889 0.848485
32 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
33 BGP 0.461538 0.675
34 G6P 0.461538 0.675
35 M6P 0.461538 0.675
36 A6P 0.461538 0.675
37 M6D 0.461538 0.675
38 BG6 0.461538 0.675
39 SHG 0.457143 0.875
40 GAF 0.457143 0.875
41 G2F 0.457143 0.875
42 X6X 0.457143 0.777778
43 2FG 0.457143 0.875
44 G3F 0.457143 0.875
45 PA1 0.457143 0.777778
46 1GN 0.457143 0.777778
47 GCS 0.457143 0.777778
48 2H5 0.457143 0.875
49 LB2 0.454545 0.848485
50 BGC BMA 0.454545 0.848485
51 BGC GAL 0.454545 0.848485
52 MAL 0.454545 0.848485
53 GLC GAL 0.454545 0.848485
54 M3M 0.454545 0.848485
55 GLA GAL 0.454545 0.848485
56 MAB 0.454545 0.848485
57 GLC BGC 0.454545 0.848485
58 BMA BMA 0.454545 0.848485
59 LBT 0.454545 0.848485
60 MAL MAL 0.454545 0.823529
61 CBK 0.454545 0.848485
62 GLA GLA 0.454545 0.848485
63 MAN GLC 0.454545 0.848485
64 CBI 0.454545 0.848485
65 N9S 0.454545 0.848485
66 GAL GLC 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 B2G 0.454545 0.848485
69 BGC GLC 0.454545 0.848485
70 LAT 0.454545 0.848485
71 GAL BGC 0.454545 0.848485
72 3MG 0.444444 0.875
73 TCB 0.444444 0.8
74 GLC SGC 0.444444 0.8
75 YIO 0.441176 0.870968
76 2GS 0.432432 0.875
77 BGC BGC 0.431818 0.848485
78 2M4 0.431818 0.848485
79 MAN MAN 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 CT3 0.416667 0.848485
84 GLC BGC GLC 0.416667 0.848485
85 MLR 0.416667 0.848485
86 GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
87 GLC GLC GLC GLC GLC 0.416667 0.848485
88 GAL FUC 0.416667 0.848485
89 BMA BMA BMA 0.416667 0.848485
90 CTR 0.416667 0.848485
91 BGC GLC GLC 0.416667 0.848485
92 BGC GLC GLC GLC GLC 0.416667 0.848485
93 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
94 GLC GAL GAL 0.416667 0.848485
95 B4G 0.416667 0.848485
96 CEX 0.416667 0.848485
97 MAN BMA BMA BMA BMA 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
100 CTT 0.416667 0.848485
101 GLC GLC BGC 0.416667 0.848485
102 DXI 0.416667 0.848485
103 GLC GLC BGC GLC GLC GLC GLC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
107 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
108 MTT 0.416667 0.848485
109 BMA MAN BMA 0.416667 0.848485
110 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
111 CE5 0.416667 0.848485
112 GAL GAL GAL 0.416667 0.848485
113 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
114 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
115 GLA GAL GLC 0.416667 0.848485
116 CE6 0.416667 0.848485
117 GLC BGC BGC BGC BGC 0.416667 0.848485
118 GLC BGC BGC 0.416667 0.848485
119 MAN BMA BMA 0.416667 0.848485
120 MT7 0.416667 0.848485
121 GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
122 CE8 0.416667 0.848485
123 CEY 0.416667 0.848485
124 BGC BGC BGC 0.408163 0.848485
125 BGC BGC BGC BGC BGC 0.408163 0.848485
126 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
127 SGC SGC BGC 0.408163 0.8
128 GLC BGC BGC BGC 0.408163 0.848485
129 BGC BGC BGC ASO BGC BGC ASO 0.408163 0.848485
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 TRE 0.405405 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 BM3 0.404762 0.7
135 NDG 0.404762 0.7
136 NAG 0.404762 0.7
137 HSQ 0.404762 0.7
138 A2G 0.404762 0.7
139 NGA 0.404762 0.7
140 FUB AHR AHR 0.4 0.764706
141 AHR AHR AHR 0.4 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KWK; Ligand: GAL; Similar sites found: 211
This union binding pocket(no: 1) in the query (biounit: 1kwk.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KPE TM3 0.002538 0.43808 None
2 2VJJ RAM GLC GAL NAG NAG GLC 0.002519 0.43045 0.833333
3 2YFT DQR 0.002831 0.40001 1.22592
4 1H16 PYR 0.006463 0.43306 1.24031
5 4OYA 1VE 0.001067 0.4716 1.2766
6 4MWV BCZ 0.00804 0.40052 1.28866
7 3O2K DST 0.008247 0.40467 1.47679
8 3ZGE ASP 0.01259 0.41914 1.55039
9 2BLE 5GP 0.002414 0.43794 1.63488
10 1LCP PLU 0.001378 0.41376 1.65289
11 1HFA PIO 0.004452 0.46451 1.7301
12 1Q3Q ANP 0.01389 0.4066 1.82482
13 4NAO AKG 0.01227 0.4134 1.84049
14 1QM5 GLC GLC GLC PO4 SGC GLC 0.03241 0.41324 1.88442
15 4R33 TRP 0.004024 0.40704 1.90476
16 4R33 SAH 0.004024 0.40704 1.90476
17 4IVG ANP 0.001143 0.44409 2.0155
18 2ZWS PLM 0.01476 0.43876 2.0155
19 3QDY A2G GAL 0.0134 0.41784 2.0979
20 3QDW NDG 0.01161 0.4145 2.0979
21 3QDY CBS 0.01662 0.40729 2.0979
22 3QDW A2G 0.03202 0.40562 2.0979
23 2YIV YIV 0.03043 0.40061 2.13415
24 2VOT NHV 0.002919 0.4416 2.17054
25 2XI7 XI7 0.001928 0.48731 2.17391
26 3IHB GLU 0.002752 0.44335 2.19298
27 4LIT AKG 0.002395 0.43282 2.2113
28 4N02 FNR 0.001975 0.43665 2.2409
29 2QIA U20 0.01647 0.40123 2.29008
30 2NSX IFM 0.006656 0.42142 2.41449
31 1ZFJ IMP 0.01071 0.42868 2.44399
32 4CMF PXG 0.00276 0.42935 2.48447
33 3NNF AKG 0.008206 0.41544 2.61628
34 1WDA BAG 0.0005842 0.44595 2.63566
35 1KC7 PPR 0.005394 0.42988 2.63566
36 1RY2 AMP 0.0006867 0.42433 2.63566
37 3CXO 1N5 0.0008198 0.42937 2.6506
38 3PMA SCR 0.003797 0.41863 2.7027
39 2OAZ I96 0.02698 0.40217 2.71003
40 2FGQ MLT 0.01046 0.41075 2.71084
41 3FPZ AHZ 0.01434 0.41672 2.76074
42 1QW9 KHP 0.00009935 0.40561 2.78884
43 2OFD NGA 0.01314 0.40633 2.8169
44 4HZX G39 0.002206 0.42351 2.83505
45 1JGS SAL 0.0229 0.42822 2.89855
46 3VPQ GSH 0.009928 0.40634 2.94118
47 1Z42 HBA 0.006622 0.45924 2.95858
48 1I2B UPG 0.02054 0.42444 2.9703
49 1I2B NAD 0.02054 0.42444 2.9703
50 1I2B USQ 0.02054 0.42444 2.9703
51 2NLI LAC 0.01331 0.40296 2.98913
52 2NLI FMN 0.01331 0.40296 2.98913
53 1PX8 XYP 0.003273 0.41974 3
54 3BK2 U5P 0.003147 0.40698 3.02491
55 2J5S KTA 0.0002177 0.42951 3.04183
56 1OMZ UD2 0.008008 0.40642 3.07167
57 1T26 GBD 0.002701 0.45275 3.10559
58 1T26 NAI 0.002701 0.45275 3.10559
59 1A5Z OXM 0.00596 0.43475 3.1348
60 3VCA PRO 0.001225 0.44206 3.15534
61 5GNX BGC 0.02408 0.42844 3.21199
62 4CCO OGA 0.007652 0.40602 3.21199
63 2E0P CTT 0.005362 0.42608 3.27553
64 1NXJ GLV 0.002902 0.41808 3.27869
65 3NGU ADP 0.0007786 0.42471 3.31126
66 1CKM GTP 0.004858 0.40911 3.33333
67 2JC9 ADN 0.006521 0.4089 3.42342
68 2VQD AP2 0.02514 0.40212 3.44828
69 1I9G SAM 0.009608 0.40516 3.57143
70 4C0C WVH 0.009952 0.40372 3.64026
71 1KTC NGA 0.006785 0.40818 3.7037
72 2WA4 069 0.001346 0.42086 3.72493
73 3P3N AKG 0.006998 0.41852 3.72493
74 2AEB ABH 0.0005816 0.43821 3.72671
75 1R6W 164 0.02091 0.40078 3.72671
76 3OIG IMJ 0.0005811 0.43755 3.7594
77 3OIG NAD 0.003707 0.4306 3.7594
78 4PB2 5UD 0.0000904 0.4423 3.77358
79 3IB9 BTN 0.01399 0.41377 3.77358
80 3NOJ PYR 0.001435 0.43918 3.78151
81 4DN8 BMA 0.0003108 0.47852 3.84615
82 3BHO B4P 0.002824 0.46777 3.84615
83 3B9Z CO2 0.00002646 0.52595 3.86598
84 3CL7 HYN 0.0006047 0.42452 3.8961
85 1I0Z OXM 0.002 0.46603 3.9039
86 5AYI BGC 0.02782 0.42353 3.93873
87 4F4S EFO 0.003149 0.422 3.94737
88 1NML CIT 0.009234 0.40263 3.98773
89 1OTH PAO 0.00001987 0.48909 4.04984
90 3CMJ SRT 0.001826 0.40849 4.08602
91 1UZ4 IFL 0.003478 0.42813 4.09091
92 3O03 NAP 0.002261 0.43755 4.12371
93 3Q3C NAD 0.008469 0.41211 4.34783
94 4RJK PYR 0.004053 0.44278 4.37828
95 2YC5 6BC 0.006753 0.40116 4.38596
96 3K3G MMU 0.005757 0.41377 4.41176
97 2XBP ATP 0.0002343 0.46707 4.42478
98 4PTX BGC 0.007253 0.42185 4.42478
99 1XE7 GUN 0.007174 0.4383 4.4335
100 2NT8 ATP 0.001085 0.4221 4.4843
101 9LDB OXM 0.001404 0.48362 4.51807
102 9LDT OXM 0.03433 0.41082 4.51807
103 1XX4 BAM 0.001815 0.43488 4.5977
104 1O7N IND 0.000247 0.4078 4.63918
105 4TMK T5A 0.001421 0.47057 4.69484
106 1RZM PEP 0.006817 0.4081 4.73373
107 3AYS CT3 0.01273 0.40257 4.78723
108 1P72 THM 0.005621 0.41157 4.79042
109 2OKK ABU 0.01803 0.41162 4.82897
110 4JLV ADP 0.0344 0.41446 4.83271
111 1EDO NAP 0.003333 0.43784 4.91803
112 3TKA CTN 0.006095 0.46836 5.18732
113 3I0O SMI 0.001346 0.44353 5.30973
114 3I0O ADP 0.001855 0.42058 5.30973
115 3VPD ANP 0.001531 0.40512 5.33808
116 2IMP LAC 0.0016 0.40252 5.42636
117 2QLX RM4 0.006926 0.42487 5.55556
118 1YOE RIB 0.002347 0.41018 5.59006
119 3II1 BGC 0.00008745 0.42926 5.60748
120 3L24 GOA 0.005787 0.44297 5.60928
121 3R51 MMA 0.009217 0.43285 5.625
122 1Y2W NAG 0.008164 0.41554 5.6338
123 3CEV ARG 0.001314 0.43186 5.68562
124 3T2W BTN 0.004936 0.40408 5.7377
125 3KFC 61X 0.02571 0.41426 5.92885
126 1LTH NAD 0.001048 0.4473 5.95611
127 1MZV AMP 0.001577 0.42332 5.95745
128 3ANK NG6 GCD 0.002761 0.41388 6.03015
129 4G28 0W8 0.005619 0.40657 6.04027
130 1YHM AHD 0.01212 0.40262 6.07735
131 3TO7 COA 0.005293 0.40831 6.15942
132 3B00 16A 0.01468 0.402 6.25
133 1SS4 GSH 0.01948 0.43635 6.53595
134 2BO4 FLC 0.01102 0.41556 6.54912
135 3FS8 ACO 0.01586 0.41693 6.59341
136 1YRX FMN 0.002738 0.40052 6.61157
137 3WUD GLC GAL 0.0006429 0.48107 6.61765
138 1V5F TPP 0.04106 0.41625 6.79117
139 1V5F FAD 0.04106 0.41625 6.79117
140 2Q8H TF4 0.006806 0.43944 6.87961
141 2E40 LGC 0.003394 0.43059 6.88172
142 5EQU AKG 0.02842 0.40205 6.88525
143 5DRN 5CT 0.003613 0.45756 6.94444
144 1GSA ADP 0.0000682 0.48912 6.96203
145 1GSA GSH 0.001223 0.43521 6.96203
146 1Q11 TYE 0.007802 0.40567 6.98925
147 2O9R TCB 0.01077 0.41534 7.07965
148 3F81 STT 0.02904 0.40159 7.10383
149 1NU4 MLA 0.008127 0.40014 7.2165
150 3H86 AP5 0.0006168 0.45667 7.29167
151 3GNP SOG 0.004933 0.43022 7.37705
152 4N7C AEF 0.01086 0.41584 7.38636
153 2GJ3 FAD 0.00002562 0.48259 7.5
154 2YBQ UP2 0.006653 0.4025 7.53425
155 2E9L BGC 0.007239 0.45178 7.75194
156 2E9L PLM 0.008439 0.44711 7.75194
157 2E9L OLA 0.008825 0.44711 7.75194
158 1MG1 MAL 0.0007129 0.41837 7.77778
159 2X2T GAL NGA 0.02861 0.40809 7.84314
160 1JH7 UVC 0.01349 0.40061 7.93651
161 1ULE GLA GAL NAG 0.02484 0.40488 8
162 1UFY MLI 0.001013 0.45578 8.19672
163 1GZW GAL BGC 0.04329 0.4171 8.20895
164 1W6P NDG GAL 0.007549 0.40576 8.20895
165 2V5K OXM 0.0002475 0.40358 8.36237
166 1JA9 PYQ 0.00176 0.41463 8.39416
167 1JA9 NDP 0.01767 0.40868 8.39416
168 2X61 CH 0.0004369 0.44969 8.52713
169 2X61 NGA GAL SIA 0.009467 0.41315 8.52713
170 4GQB 0XU 0.0006688 0.45487 8.63422
171 4EKV BTN 0.001056 0.42813 8.80503
172 4QDC ASD 0.000007536 0.42846 8.97436
173 1SC3 MLI 0.02419 0.40544 9.09091
174 1Z6K OAA 0.001137 0.42619 9.21502
175 1QB7 ADE 0.003533 0.40972 9.32203
176 4LO6 SIA GAL 0.000433 0.4847 9.47368
177 3KJQ B94 0.00324 0.40651 9.47368
178 1ZED PNP 0.003437 0.4389 9.50413
179 4M82 NGB 0.01385 0.41547 9.6124
180 3W8S GSH 0.01356 0.40051 9.70874
181 1SQ5 PAU 0.002977 0.423 9.74026
182 1H2K OGA 0.008961 0.41374 9.7561
183 4NTX AMR 0.001492 0.43847 10
184 1D09 PAL 0.04241 0.40653 10
185 3SQG COM 0.02629 0.41695 10.0358
186 1XMV ADP 0.01363 0.40332 10.1124
187 3TA2 AKG 0.000724 0.42835 10.1695
188 3TA2 ATP 0.002459 0.41543 10.1695
189 4PBG BGP 0.006717 0.41618 10.4701
190 1F8F NAD 0.01551 0.40332 10.5121
191 1TUV VK3 0.01619 0.42057 10.5263
192 2FWP ICR 0.007047 0.40048 10.929
193 1Y75 NAG 0.001507 0.42948 11.0169
194 2HMT NAI 0.00664 0.413 11.1111
195 1I1Q TRP 0.003679 0.41395 11.4583
196 1T0S BML 0.02969 0.40112 11.6279
197 2ZO9 MLI 0.001817 0.4184 11.6788
198 3S9K CIT 0.01042 0.46143 11.8644
199 2PNZ UDP 0.00216 0.40693 11.9134
200 1OFH ADP 0.001693 0.44325 11.9355
201 1PTR PRB 0.009477 0.41858 12
202 1QJC PNS 0.003662 0.42665 12.6582
203 1JAC AMG 0.006865 0.4476 12.782
204 1Y1A GSH 0.01106 0.44871 13.6612
205 1BTN I3P 0.04875 0.41124 15.0943
206 2BZ1 TAU 0.004649 0.46635 16.3265
207 1FWE HAE 0.0001909 0.46538 18
208 3UEC ALA ARG TPO LYS 0.01851 0.40511 19.1781
209 1NP0 NGT 0.006082 0.42122 22.4138
210 1DXY COI 0.03049 0.40669 22.8228
211 2Y0I AKG 0.009061 0.40804 28.5714
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