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Receptor
PDB id Resolution Class Description Source Keywords
3IAE 2.3 Å EC: 4.1.2.38 STRUCTURE OF BENZALDEHYDE LYASE A28S MUTANT WITH BENZOYLPHOS PSEUDOMONAS FLUORESCENS THIAMINE ADDUCT LYASE
Ref.: ACTIVE-SITE ENGINEERING OF BENZALDEHYDE LYASE SHOWS 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 BENZOYLPHOS PSEUDOMONAS FLUORESCENS THIAMINE ADDUCT LYASE
Ref.: ACTIVE-SITE ENGINEERING OF BENZALDEHYDE LYASE SHOWS 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 AUJ 0.67 0.961538
4 TDL 0.640777 0.9375
5 T5X 0.59292 0.9375
6 T6F 0.59292 0.9375
7 THW 0.592593 0.948052
8 THY 0.570093 0.911392
9 HTL 0.567308 0.923077
10 THV 0.566038 0.923077
11 O2T 0.559633 0.949367
12 TDW 0.552381 0.935065
13 WWF 0.546296 0.9
14 TOG 0.526786 0.888889
15 TD6 0.517544 0.888889
16 TD8 0.508621 0.888889
17 TD9 0.508621 0.888889
18 8PA 0.495935 0.935897
19 5SR 0.490909 0.886076
20 TPP 0.490566 0.909091
21 PYI 0.462963 0.831169
22 V4E 0.459459 0.909091
23 TPW 0.435185 0.818182
24 1U0 0.422414 0.835443
25 R1T 0.421053 0.831169
26 S1T 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 with APoc: 201
This union binding pocket(no: 1) in the query (biounit: 3iae.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 1ITZ TPP 1.22807
2 2HHP FLC 1.32075
3 2R68 SUP 1.40281
4 2YIC TPP 1.40351
5 1HXD BTN 1.55763
6 3B9Q MLI 1.65563
7 5CX8 TG6 1.6632
8 2PUZ NIG 1.67064
9 5GOO FRU 1.95228
10 4RPM HXC 1.97044
11 2ZW5 COA 1.99336
12 1MO9 KPC 2.10325
13 1MO9 FAD 2.10325
14 2R5N TPP 2.10526
15 2R5N RP5 2.10526
16 2R5N R5P 2.10526
17 2XCU C5P 2.13904
18 6HKE LMR 2.20126
19 6HKE MLT 2.20126
20 4CSD MFU 2.20588
21 6GPA GAL 2.2293
22 4X7R UDP 2.23124
23 6HL7 CP 2.29885
24 2B4B COA 2.33918
25 5VE5 GSH 2.38727
26 6F3M ADN 2.3913
27 6G47 SIA SIA 2.39234
28 2C42 TPP 2.45614
29 2C42 PYR 2.45614
30 5WS9 OXL 2.52632
31 1ZGS XMM 2.68456
32 1EC9 XYH 2.69058
33 6F5W KG1 2.71003
34 1RP7 TZD 2.80702
35 4EIL NDP 2.82686
36 1OJ4 ANP 2.82686
37 2WPF FAD 2.82828
38 2WPF WPF 2.82828
39 3ZNN FAD 2.88184
40 3ZNN 4WL 2.88184
41 4LXH C1E 2.88809
42 2HK9 ATR 2.90909
43 4U36 TNR 2.91667
44 3E4O SIN 2.95082
45 4NFE BEN 2.95359
46 1RZM E4P 2.95858
47 3AI7 TPP 2.98246
48 5ND5 TPP 2.98246
49 1HSR BHO 2.98246
50 5NM7 GLY 3.00752
51 4L77 CNL 3.01508
52 4WBD CIT 3.14233
53 2O1S TDP 3.15789
54 3A3B RBF 3.15789
55 3WSG CIT 3.1746
56 1EYE PMM 3.21429
57 5T96 79J 3.21637
58 1NJJ GET 3.29412
59 1M7G AV2 3.31754
60 5FQD LVY 3.33333
61 4DE0 0JB 3.42205
62 4DE1 0J6 3.42205
63 1GPM CIT 3.42857
64 3L6R MLI 3.46821
65 5JVB 2PO 3.50877
66 1D1Q 4NP 3.72671
67 1W3T 3GR 3.7415
68 5EOO CIT 3.77358
69 4PTN GXV 3.79009
70 4D4U FUC GAL NAG 3.80952
71 3CL7 HYN 3.8961
72 1XKV ATP 3.96975
73 4BE9 7P9 4.0367
74 1H5S TMP 4.09556
75 2B6N ALA PRO THR 4.31655
76 2XZ9 PYR 4.32099
77 5EXA 5SO 4.34783
78 1NXJ TLA 4.37158
79 1TKB N1T 4.38596
80 5EXE 5SR 4.44444
81 3MA0 XYP 4.47284
82 4OUC 5ID 4.48179
83 5O2J 2PO 4.5614
84 6AC9 ANP 4.59459
85 2UYN 2KT 4.65116
86 2UYP PPI 4.65116
87 4GK9 MAN BMA MAN MAN MAN 4.6595
88 2OZL TPP 4.69208
89 1QMG DMV 4.77099
90 5TZO 7V7 4.78723
91 1UMD TDP COI 4.93827
92 3VPD BUA 4.98221
93 2GGX NPJ 5
94 3KC1 2T6 5.04451
95 4FHT DHB 5.09554
96 3TDC 0EU 5.26316
97 1IT7 GUN 5.26316
98 1ZS6 ADP 5.32544
99 1FX8 BOG 5.33808
100 1B09 PC 5.33981
101 2J5V PCA 5.44959
102 3HQP OXL 5.61122
103 1R9J TPP 5.61404
104 1LYX PGA 5.64516
105 1OLS TDP 5.75
106 3EXH TPP 5.75916
107 6HT0 GQ8 5.80645
108 4JLS 3ZE 5.92105
109 2PYU IMP 5.93607
110 1D1G NDP 5.95238
111 5X2N ALA 5.99078
112 4O48 ASP 6.0241
113 3DVA TPW 6.15385
114 1J6X MET 6.25
115 4R29 SAM 6.25
116 1GXS BEZ 6.2963
117 5AHN IMP 6.33947
118 2YVK MRU 6.41711
119 3BRE C2E 6.42458
120 4HA9 NDP 6.4257
121 4QM7 GTP 6.43275
122 2ZL7 FUC GAL NGA 6.44068
123 5ZI9 FLC 6.53846
124 1OFZ FUL 6.73077
125 1W55 C 6.73854
126 5NC1 NAG 6.75105
127 5XH2 NPO 6.87023
128 3BY9 SIN 6.92308
129 3BOS CDP 7.02479
130 3KYG 5GP 5GP 7.04846
131 3ITJ CIT 7.98817
132 5ESO TDP 8.53659
133 5ESO ISC 8.53659
134 3OTH TYD 8.73786
135 6EK3 OUL 9.04977
136 3GUZ PAF 9.09091
137 4G9N NGA 9.09091
138 2NU8 COA 9.375
139 4WJT NAG 9.58084
140 1QS0 TDP 9.82801
141 6CI9 F3V 10.0386
142 2J9D ADP 10.084
143 1W85 TDP 10.2041
144 1JXN MFU 10.3306
145 6BXO SAH 10.3976
146 1IXI 2HP 10.5919
147 1C9K 5GP 11.1111
148 2BES RES 11.6279
149 3HWW AKG 11.6906
150 1IK4 PGH 11.8421
151 1WAP TRP 12
152 1APZ ASP 12.0567
153 2HYR BGC GLC 12.2951
154 2ZFZ ARG 12.6582
155 2HIM ASN 12.8492
156 5B47 PYR 14.4737
157 5B47 TPP 14.4737
158 1LOF MAN BMA NAG NAG MAN NAG GAL GAL 15.3846
159 2ZL4 ALA ALA ALA ALA 16.3265
160 2X7J TPP 17.3684
161 1ZEI CRS 18.8679
162 4G86 BNT 19.0141
163 5B48 TDN 19.0164
164 1QAW TRP 20.2703
165 2V7Q ADP 22.7273
166 3ZW0 FUC 22.9885
167 4D5G TPP 32.807
168 4D5G FAD 32.807
169 2VK4 TPP 34.7368
170 2NXW TPP 38.2301
171 1ZPD DPX 38.7324
172 2VBF TPP 38.9474
173 1UPA TPP 40.1396
174 2IHT TPP 40.1396
175 1QPB PYM 40.3509
176 1QPB TPP 40.3509
177 3FSJ D7K 40.5303
178 2IHU TP9 40.8377
179 3KPE TM3 41.1765
180 4KGD TDP 41.7544
181 4KGD FAD 41.7544
182 3EYA TDP 41.8944
183 1V5F FAD 42.6316
184 1V5F TPP 42.6316
185 1YBH P22 42.9825
186 6DEN TP9 42.9825
187 6DEN G8A 42.9825
188 6DEN FAD 42.9825
189 4RJK TPP 43.7828
190 4RJK TDL 43.7828
191 1OZH HE3 44.1696
192 2C31 ADP 45.0704
193 2C31 TZD 45.0704
194 5WKC TP9 45.0877
195 1T9D FAD 45.0877
196 1T9D 1MM 45.0877
197 1T9D P25 45.0877
198 5WKC AUJ 45.0877
199 1T9D P22 45.0877
200 1T9D PYD 45.0877
201 2Q28 TPP 46.0993
Pocket No.: 2; Query (leader) PDB : 3IAE; Ligand: D7K; Similar sites found with APoc: 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 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3IAE; Ligand: D7K; Similar sites found with APoc: 83
This union binding pocket(no: 3) in the query (biounit: 3iae.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 2X1L MET 1.52672
2 4ZM4 PLP 1.78971
3 5WBF LAC 1.85185
4 4YSW URC 1.92982
5 5A1S FLC 2.00893
6 4CNK FAD 2.04604
7 5J3Z 6FQ 2.34375
8 4JF5 FLC 2.46914
9 1XQD DND 2.48139
10 1LSH PLD 2.50784
11 4M52 M52 2.57511
12 3CTL S6P 2.5974
13 1DDU CB3 2.64151
14 6H8S FSZ 2.65781
15 6A46 DCM 2.73438
16 4ORM FMN 2.74314
17 4ORM 2V6 2.74314
18 4ORM ORO 2.74314
19 1G63 FMN 2.76243
20 4R74 F6P 2.80374
21 2WW4 ADP 2.82686
22 4EIL CB3 2.82686
23 3W5J GDP 2.94118
24 5IM3 DTP 2.98246
25 2OG2 MLI 3.06407
26 2AWN ADP 3.14961
27 3NIP 16D 3.37423
28 1POT SPD 3.38462
29 1LVW TYD 3.38983
30 3QH2 3NM 3.61991
31 2JGV ADP 3.63636
32 4OHB 5HM 3.68421
33 2B3B GLC 3.75
34 2B3B BGC 3.75
35 1TZJ A3B 3.84615
36 5ZI7 GLU 3.85965
37 5ZA2 NXL 3.9548
38 5TED SKM 3.9823
39 2WCU FUC 4.02685
40 1FDJ 13P 4.13223
41 6A56 LAT 4.26829
42 2JFN GLU 4.5614
43 2C7G FAD 4.60526
44 2C7G ODP 4.60526
45 2GMH FAD 4.73684
46 3GFZ FMN 4.84262
47 2X7I CIT 4.87013
48 3V0H I3P 5.01475
49 3RK1 ATP 5.06329
50 3I7S PYR 5.13699
51 1RE8 BD2 5.14286
52 4Z9D NAD 5.14286
53 3KIH GDL 5.15464
54 2JK0 ASP 5.23077
55 1IZC PYR 5.30973
56 4YRY NAD 5.43478
57 4YRY FAD 5.43478
58 4IGH ORO 5.4386
59 4IGH 1EA 5.4386
60 4IGH FMN 5.4386
61 2J5V RGP 5.44959
62 5D9X GSH 6.08696
63 4KCT PYR 6.21242
64 3IX9 NDP 6.31579
65 5AJU RP5 6.56934
66 5W3Y ACO 6.84211
67 4XJ2 FMN 6.91489
68 2AMT GPP 6.91824
69 2AK3 AMP 7.07965
70 1O5O U5P 7.23982
71 3KIF GDL 7.54717
72 4NAE 1GP 7.55556
73 1RRV TYD 8.41346
74 5YRI GLC GLC 8.4507
75 3FAX BGC GLC GLC 9.47368
76 2B99 RDL 9.61539
77 2UVO NAG 10.5263
78 1X0P FAD 11.1888
79 3ZO7 K6H 11.7021
80 2YN4 39J 12.2881
81 3KO0 TFP 12.8713
82 1VHW ADN 13.0435
83 4R3U 5AD 14.557
Pocket No.: 4; Query (leader) PDB : 3IAE; Ligand: D7K; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3iae.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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