Receptor
PDB id Resolution Class Description Source Keywords
3IAE 2.3 Å EC: 4.1.2.38 STRUCTURE OF BENZALDEHYDE LYASE A28S MUTANT WITH BENZOYLPHOSPHONATE PSEUDOMONAS FLUORESCENS THIAMINE ADDUCT LYASE
Ref.: ACTIVE-SITE ENGINEERING OF BENZALDEHYDE LYASE SHOWS THAT A POINT MUTATION CAN CONFER BOTH NEW REACTIVITY AND SUSCEPTIBILITY TO MECHANISM-BASED INHIBITION. J.AM.CHEM.SOC. V. 132 438 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:572;
B:572;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
D7K A:571;
B:571;
Valid;
Valid;
none;
none;
submit data
625.443 C20 H28 N4 O11 P3 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IAE 2.3 Å EC: 4.1.2.38 STRUCTURE OF BENZALDEHYDE LYASE A28S MUTANT WITH BENZOYLPHOSPHONATE PSEUDOMONAS FLUORESCENS THIAMINE ADDUCT LYASE
Ref.: ACTIVE-SITE ENGINEERING OF BENZALDEHYDE LYASE SHOWS THAT A POINT MUTATION CAN CONFER BOTH NEW REACTIVITY AND SUSCEPTIBILITY TO MECHANISM-BASED INHIBITION. J.AM.CHEM.SOC. V. 132 438 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3IAE - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
2 3D7K - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3IAE - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
2 3D7K - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3IAE - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
2 3D7K - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: D7K; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 D7K 1 1
2 TDK 0.7 0.987013
3 TDL 0.640777 0.9375
4 T5X 0.59292 0.9375
5 T6F 0.59292 0.9375
6 THW 0.592593 0.948052
7 THY 0.570093 0.911392
8 HTL 0.567308 0.923077
9 THV 0.566038 0.923077
10 O2T 0.559633 0.949367
11 TDW 0.552381 0.935065
12 WWF 0.546296 0.9
13 TOG 0.526786 0.888889
14 TD6 0.517544 0.888889
15 TD9 0.508621 0.888889
16 TD8 0.508621 0.888889
17 8PA 0.495935 0.935897
18 5SR 0.490909 0.886076
19 TPP 0.490566 0.909091
20 PYI 0.462963 0.831169
21 V4E 0.459459 0.909091
22 TPW 0.435185 0.818182
23 1Y7 TDP 0.423077 0.9125
24 1U0 0.422414 0.835443
25 S1T 0.421053 0.831169
26 R1T 0.421053 0.831169
27 TDP 0.415929 0.896104
28 TPU 0.4 0.792683
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IAE; Ligand: D7K; Similar sites found: 296
This union binding pocket(no: 1) in the query (biounit: 3iae.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.03091 0.4363 None
2 3FC4 EDO 0.0004928 0.42173 1.05263
3 1ITZ TPP 0.0001439 0.47558 1.22807
4 1O0S NAI 0.0007735 0.41473 1.22807
5 2YIC TPP 0.001388 0.42176 1.40351
6 2C5S AMP 0.008106 0.41692 1.45278
7 3K37 BCZ 0.001372 0.42162 1.51134
8 2O2C G6Q 0.001754 0.42573 1.57895
9 2R5T ANP 0.001557 0.41178 1.60858
10 1K97 ASP 0.005817 0.40343 1.75824
11 1K97 CIR 0.005817 0.40343 1.75824
12 1Y42 TYR 0.0003929 0.47931 1.78571
13 1ME8 RVP 0.001946 0.41788 1.78926
14 2GJN NIS 0.0007693 0.40156 1.82927
15 2GJN FMN 0.001277 0.40109 1.82927
16 4NAT ADP 0.003734 0.40975 1.875
17 4FE2 AIR 0.03236 0.40232 1.96078
18 4RPM HXC 0.0139 0.45636 1.97044
19 1SB8 UD2 0.0004454 0.42219 1.98864
20 1KOL NAD 0.0003464 0.40932 2.01005
21 1MO9 KPC 0.0101 0.41521 2.10325
22 1MO9 FAD 0.009914 0.41505 2.10325
23 2R5N RP5 0.0003057 0.44221 2.10526
24 2R5N TPP 0.0003379 0.43918 2.10526
25 2R5N R5P 0.0004492 0.43454 2.10526
26 1G0N PHH 0.00045 0.41202 2.12014
27 1G0N NDP 0.0003717 0.41094 2.12014
28 1V7R CIT 0.01368 0.44808 2.15054
29 3BW2 FMN 0.00002916 0.42955 2.16802
30 4L7I SAM 0.00493 0.40494 2.2113
31 2PP3 LGT 0.00875 0.40297 2.26131
32 2YYJ FAD 0.003329 0.41139 2.2869
33 2YYJ 4HP 0.003329 0.41139 2.2869
34 4PNI KQQ 0.001166 0.40557 2.31729
35 4AT0 FAD 0.0006861 0.41278 2.35294
36 1R6D DAU 0.001518 0.4059 2.37389
37 1R6D NAD 0.002187 0.40187 2.37389
38 1I0Z OXM 0.02123 0.43035 2.4024
39 3WE0 FAD 0.001311 0.40045 2.41379
40 2C42 PYR 0.0000007055 0.53165 2.45614
41 1F1V DHY 0.005458 0.42423 2.47678
42 1XQD DND 0.01093 0.41149 2.48139
43 1TV5 ORO 0.006155 0.40319 2.48307
44 2BNF UTP 0.000302 0.41355 2.48963
45 3ZV6 4HB 0.0003983 0.41469 2.4911
46 3ZV6 NAD 0.000423 0.41281 2.4911
47 1O9U ADZ 0.01753 0.43475 2.57143
48 3S7O LBV 0.0001876 0.4098 2.62391
49 4MP8 NAD 0.0005186 0.40555 2.65487
50 4MP8 MLI 0.0005186 0.40555 2.65487
51 3Q3C NAD 0.001602 0.40519 2.67559
52 2Y7P SAL 0.008278 0.42131 2.75229
53 4OYA 1VE 0.003696 0.41695 2.76596
54 1RP7 TZD 0.0006474 0.4379 2.80702
55 1WDA BAG 0.003363 0.43318 2.80702
56 1LTH NAD 0.0007164 0.42088 2.82132
57 2WPF FAD 0.02424 0.40405 2.82828
58 2WPF WPF 0.02733 0.40303 2.82828
59 1HV9 UD1 0.00007043 0.43922 2.85088
60 3ZNN 4WL 0.01116 0.4015 2.88184
61 2ZO9 MLI 0.002207 0.43329 2.91971
62 2Q8H TF4 0.0002274 0.53366 2.9484
63 1RZM PEP 0.001189 0.45826 2.95858
64 1RZM E4P 0.02861 0.40779 2.95858
65 3AI7 TPP 0.00002475 0.45953 2.98246
66 2RGH FAD 0.0005548 0.40823 2.98246
67 1HSR BHO 0.04167 0.40075 2.98246
68 2F2U M77 0.001081 0.44854 2.98507
69 2PR5 FMN 0.002549 0.41166 3.0303
70 1C0I FAD 0.0008527 0.408 3.0303
71 1C0I BE2 0.0008527 0.408 3.0303
72 3I8P 840 0.00003803 0.48874 3.0445
73 3OND ADN 0.001417 0.40328 3.07377
74 3OND NAD 0.001417 0.40328 3.07377
75 2AE2 PTO 0.0001926 0.42165 3.07692
76 2AE2 NAP 0.0001926 0.42165 3.07692
77 2J07 FAD 0.001418 0.40419 3.09524
78 2J07 HDF 0.001418 0.40419 3.09524
79 1MXI SAH 0.002131 0.41445 3.125
80 2P2V CSF 0.00105 0.40903 3.125
81 1Q0H NDP 0.0000703 0.44257 3.15789
82 1Q0H FOM 0.0001095 0.43463 3.15789
83 3A3B RBF 0.03456 0.40454 3.15789
84 2O1S TDP 0.00008433 0.40315 3.15789
85 1GSA ADP 0.001427 0.4032 3.16456
86 1H82 FAD 0.0005154 0.4237 3.17797
87 1H82 GZZ 0.0009853 0.41733 3.17797
88 1FIQ MTE 0.0002254 0.40574 3.19635
89 1FIQ SAL 0.0002969 0.40574 3.19635
90 1EYE PMM 0.02588 0.4037 3.21429
91 2BGM NAJ 0.002581 0.40201 3.23741
92 4COQ SAN 0.009732 0.42868 3.23887
93 4FWE FAD 0.00003088 0.44866 3.33333
94 3NIP 16D 0.03662 0.40803 3.37423
95 1PEA ACM 0.04509 0.40731 3.37662
96 2YP9 SIA CMO 0.006425 0.40249 3.37972
97 3QV9 QV7 0.002123 0.45321 3.40681
98 3P3N AKG 0.001357 0.46876 3.4384
99 2WA4 069 0.003688 0.42195 3.4384
100 2Q1S NAI 0.0001034 0.43312 3.44828
101 3QDT A2G GAL 0.004957 0.45584 3.4965
102 1I2L DCS 0.004115 0.40068 3.50877
103 1N1G BCP 0.0002156 0.41387 3.55191
104 3WBF API 0.0003365 0.40565 3.60656
105 3WBF NAP 0.0002442 0.40191 3.60656
106 1V35 NAI 0.001044 0.40129 3.64742
107 1NYT NAP 0.0008157 0.40715 3.69004
108 2XDQ MGX 0.0008636 0.50333 3.7182
109 1D1Q 4NP 0.0295 0.41183 3.72671
110 4IMG NGF 0.00001536 0.40848 3.75427
111 4G1V FAD 0.0001256 0.40802 3.7594
112 1M5B BN1 0.000465 0.42509 3.80228
113 2RDT FMN 0.001195 0.41076 3.87597
114 2RDT 2RD 0.002999 0.40562 3.87597
115 3GE7 AFQ 0.0004485 0.40214 3.88601
116 3MAG 3MA 0.0104 0.45462 3.90879
117 3MAG SAH 0.001361 0.41753 3.90879
118 2Q2V NAD 0.0004932 0.40098 3.92157
119 3SJU NDP 0.00005009 0.42573 3.94265
120 2V5E SCR 0.02162 0.43714 3.9604
121 3E8N VRA 0.0005927 0.4096 4.10557
122 3E8N ATP 0.0005927 0.4096 4.10557
123 3UEC ALA ARG TPO LYS 0.004468 0.45102 4.10959
124 2DTX BMA 0.0001716 0.4219 4.16667
125 1Q11 TYE 0.005131 0.43043 4.21053
126 4IVG ANP 0.001653 0.40305 4.21053
127 1L2T ATP 0.00001311 0.42273 4.25532
128 2B6N ALA PRO THR 0.01213 0.42826 4.31655
129 4W6Z 8ID 0.0004127 0.40585 4.32277
130 2Z9V PXM 0.009052 0.4196 4.33673
131 3F81 STT 0.002129 0.48282 4.37158
132 4K30 NLG 0.004628 0.4324 4.375
133 1TKB N1T 0.0005535 0.43248 4.38596
134 3MA0 XYP 0.03544 0.40937 4.47284
135 2GDZ NAD 0.0002356 0.40497 4.49438
136 1UXG NAD 0.0004061 0.40983 4.53074
137 1UXG FUM 0.0004061 0.40983 4.53074
138 3ZPG 5GP 0.02453 0.42703 4.5614
139 3NGU ADP 0.004768 0.41326 4.63576
140 2YVF NAD 0.0019 0.40912 4.65686
141 2YVF FAD 0.001801 0.40912 4.65686
142 2OZL TPP 0.00002456 0.44253 4.69208
143 3I0O SMI 0.0003286 0.48985 4.71976
144 1QMG DMV 0.02484 0.41672 4.77099
145 1G8S MET 0.01275 0.42317 4.78261
146 4KQL 1SG 0.002173 0.40729 4.82456
147 1C3V NDP 0.0002607 0.40583 4.89796
148 2RHQ GAX 0.00001796 0.47286 4.91228
149 1UMD TDP COI 0.00004082 0.45038 4.93827
150 4WB7 ATP 0.01142 0.40032 4.93827
151 1UF5 CDT 0.007268 0.4144 4.9505
152 3A1I UNU 0.002285 0.43514 4.9904
153 1X1T NAD 0.0006934 0.42862 5
154 1EXB NDP 0.004861 0.40143 5.12048
155 3RF4 FUN 0.01005 0.4176 5.17241
156 1Y9Q MED 0.002627 0.45534 5.20833
157 3TDC 0EU 0.0003767 0.51805 5.26316
158 1W7J ADP BEF 0.001568 0.42331 5.29801
159 1TB4 PEJ 0.0001915 0.40722 5.39084
160 4AF0 IMP 0.00167 0.40113 5.39568
161 1D6H COA 0.0001368 0.42952 5.42636
162 2NLI FMN 0.001934 0.40589 5.43478
163 1I2B UPG 0.001367 0.40896 5.44554
164 1I2B USQ 0.001367 0.40896 5.44554
165 1I2B NAD 0.001367 0.40896 5.44554
166 2J5V PCA 0.02405 0.41352 5.44959
167 1LVL FAD 0.0009209 0.40499 5.45852
168 2Q37 3AL 0.002176 0.45273 5.52486
169 2QLX RM4 0.0205 0.4188 5.55556
170 1E1O LYS 0.001099 0.40313 5.55556
171 2PT9 2MH 0.0003707 0.40584 5.60748
172 1R9J TPP 0.0001431 0.47569 5.61404
173 1B63 ANP 0.001348 0.41032 5.70571
174 1OYB HBA 0.0003058 0.41686 5.75
175 1OYB FMN 0.0008032 0.41419 5.75
176 1OLS TDP 0.005123 0.40628 5.75
177 3EXH TPP 0.0000326 0.5123 5.75916
178 3F3E LEU 0.00007266 0.4301 5.78035
179 1T0S BML 0.01248 0.43559 5.81395
180 1DBT U5P 0.001208 0.42332 5.85774
181 3KMT SAH 0.0003246 0.4587 5.88235
182 3CF6 SP1 0.007667 0.40143 5.98802
183 4KOA NDP 0.003871 0.40882 6.00601
184 3IPQ 965 0.0002042 0.41197 6.00707
185 1V6A TRE 0.02084 0.40819 6.0241
186 3DVA TPW 0.00008837 0.47621 6.15385
187 2JGS BTN 0.01245 0.4159 6.15385
188 2BJK NAD 0.0006533 0.41754 6.20155
189 1J6X MET 0.02905 0.41231 6.25
190 1QD0 RR6 0.007008 0.41077 6.25
191 4R29 SAM 0.02669 0.41046 6.25
192 2HMT NAI 0.001138 0.40615 6.25
193 1TDF NAP 0.002511 0.41065 6.32911
194 3F8C HT1 0.006083 0.43251 6.34921
195 2NX1 PEP 0.00007459 0.41358 6.36704
196 2NX1 RP5 0.0000726 0.41321 6.36704
197 1FW1 GSH 0.005272 0.41156 6.48148
198 3D2M COA 0.006189 0.40938 6.49123
199 1NNU NAD 0.0009308 0.42953 6.66667
200 1NNU TCT 0.0009308 0.42953 6.66667
201 1QF5 GDP 0.0003254 0.42253 6.72854
202 1QF5 RPL 0.0003254 0.42253 6.72854
203 4DQ2 BTX 0.00005976 0.41867 7.0122
204 3LTW HLZ 0.01202 0.42437 7.01754
205 3DGB MUC 0.00009788 0.48504 7.06806
206 3A2Y TS5 0.002499 0.41583 7.1066
207 4FFS BIG 0.001925 0.40183 7.11297
208 2NCD ADP 0.0008716 0.4707 7.14286
209 1SQ5 PAU 0.008596 0.42059 7.14286
210 2QCX PF1 0.001957 0.45481 7.22433
211 1EJE FMN 0.003112 0.40854 7.29167
212 3UXL CFI 0.008113 0.4017 7.31071
213 1N9L FMN 0.004852 0.4016 7.33945
214 3SHR CMP 0.003911 0.42552 7.35786
215 3KJQ B94 0.001311 0.43994 7.36842
216 1YRX FMN 0.005369 0.41125 7.43802
217 4F8L GAL 0.01091 0.46241 7.58621
218 1TUV VK3 0.002044 0.48374 7.89474
219 3NFZ 3NF 0.004148 0.41991 7.95107
220 4C12 ADP 0.0005063 0.42048 7.98403
221 1Z44 FMN 0.001149 0.43734 7.98817
222 3PLN U5P 0.009275 0.41914 8.01887
223 4GYW UDP 0.0004402 0.40096 8.02213
224 1OAA OAA 0.0002364 0.42248 8.10811
225 2Q1W NAD 0.0002186 0.40441 8.10811
226 1GR0 NAD 0.00383 0.40597 8.17439
227 4G87 UD1 0.0005166 0.41501 8.18363
228 4JWX 1N4 0.0006994 0.46835 8.21429
229 1VL8 NAP 0.0001037 0.4094 8.2397
230 1JA9 NDP 0.0004966 0.43188 8.39416
231 3Q9T FAY 0.0002907 0.41403 8.59649
232 4E28 0MZ 0.01415 0.41586 8.61539
233 2AQJ TRP 0.00008119 0.44949 8.73606
234 2AQJ FAD 0.00009178 0.44872 8.73606
235 3OTH TYD 0.01868 0.40384 8.73786
236 2IYG FMN 0.01259 0.40054 8.87097
237 1DLJ NAI 0.0001119 0.43855 8.95522
238 1DLJ UGA 0.0009208 0.41077 8.95522
239 2ORV 4TA 0.0006439 0.41376 8.97436
240 1QO0 BMD 0.001844 0.46254 9.18367
241 1MZV AMP 0.005483 0.41946 9.3617
242 1C1L GAL BGC 0.02249 0.41684 9.48905
243 3U7Y FLC 0.04164 0.43075 9.52381
244 4Q0A 4OA 0.002254 0.41358 9.60265
245 1J2Z SOG 0.002288 0.41927 10
246 1W85 TDP 0.00004801 0.43066 10.2041
247 1ZK4 NAP 0.005732 0.40256 10.757
248 1ZK4 AC0 0.005732 0.40256 10.757
249 3T31 FAD 0.00008027 0.44687 10.984
250 3T31 DCQ 0.00009219 0.44687 10.984
251 4K5S PM0 0.0007416 0.4127 11.0075
252 1YOA FMN 0.002713 0.49706 11.3208
253 2BES RES 0.02107 0.40816 11.6279
254 3ICC NAP 0.0003908 0.40241 11.7647
255 4F4S EFO 0.009038 0.41963 11.8421
256 1IK4 PGH 0.02598 0.40362 11.8421
257 2E1A MSE 0.0004122 0.47188 12
258 1WAP TRP 0.01493 0.40848 12
259 4DYO SD4 0.006777 0.42023 12.2807
260 3S9K CIT 0.03201 0.42873 12.7119
261 1HDR NAD 0.0002499 0.42698 13.1148
262 1SS4 GSH 0.003312 0.49613 13.7255
263 1SS4 CIT 0.009539 0.4723 13.7255
264 2FYU FDN 0.002438 0.41235 14.2857
265 1NJR XYL 0.0001159 0.4073 14.7887
266 4CCO OGA 0.003684 0.43674 15
267 2ZL4 ALA ALA ALA ALA 0.03715 0.40826 16.3265
268 2X7J TPP 0.00000001663 0.62701 17.3684
269 5B48 TDN 0.0004915 0.46559 19.0164
270 3BY8 MLT 0.005645 0.44609 22.5352
271 2GJ3 FAD 0.005259 0.40266 23.3333
272 1ULE GLA GAL NAG 0.006919 0.44854 28
273 2VK4 TPP 0.0000000002975 0.62798 34.7368
274 2NXW TPP 0.0000000002972 0.66406 38.2301
275 1ZPD DPX 0.0000000005107 0.6403 38.7324
276 2VBF TPP 0.0000000001138 0.66333 38.9474
277 1UPA TPP 0.0000000002985 0.69768 40.1396
278 2IHT TPP 0.0000000006645 0.61543 40.1396
279 1QPB PYM 0.000000000000007216 0.677 40.3509
280 1QPB TPP 0.00000000000002798 0.66097 40.3509
281 3FSJ D7K 0.000005089 0.49723 40.5303
282 2IHU TP9 0.0000000002917 0.62463 40.8377
283 3EYA TDP 0.00000000001376 0.67132 41.8944
284 1V5F TPP 0.00002848 0.50551 42.6316
285 1V5F FAD 0.0006597 0.45591 42.6316
286 1YBH P22 0.00000001198 0.72811 42.9825
287 1YBH FAD 0.0009639 0.40011 42.9825
288 4RJK TPP 0.00000000004653 0.714 43.7828
289 4RJK TDL 0.00000000009033 0.68784 43.7828
290 4RJK PYR 0.007701 0.44619 43.7828
291 2C31 TZD 0.00000002157 0.6475 45.0704
292 2C31 ADP 0.00000002035 0.6475 45.0704
293 1T9D PYD 0.00000001549 0.71155 45.0877
294 1T9D P22 0.0007015 0.53068 45.0877
295 1T9D P25 0.00000000001247 0.45516 45.0877
296 2Q28 TPP 0.000002953 0.48647 46.0993
Pocket No.: 2; Query (leader) PDB : 3IAE; Ligand: D7K; 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: 3iae.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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