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Receptor
PDB id Resolution Class Description Source Keywords
2UZ1 1.65 Å EC: 4.1.2.38 1.65 ANGSTROM STRUCTURE OF BENZALDEHYDE LYASE COMPLEXED WITH 2-METHYL-2,4-PENTANEDIOL PSEUDOMONAS FLUORESCENS THIAMINE DIPHOSPHATE THIAMINE PYROPHOSPHATE LYASE BENZOIN FLAVOPROTEIN BENZALDEHYDE
Ref.: STRUCTURE OF THE THDP-DEPENDENT ENZYME BENZALDEHYDE LYASE REFINED TO 1.65 A RESOLUTION. ACTA CRYSTALLOGR.,SECT.F V. 63 546 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MPD B:1559;
B:1560;
C:1559;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
TPP A:1556;
B:1557;
C:1557;
D:1556;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
425.314 C12 H19 N4 O7 P2 S Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2UZ1 1.65 Å EC: 4.1.2.38 1.65 ANGSTROM STRUCTURE OF BENZALDEHYDE LYASE COMPLEXED WITH 2-METHYL-2,4-PENTANEDIOL PSEUDOMONAS FLUORESCENS THIAMINE DIPHOSPHATE THIAMINE PYROPHOSPHATE LYASE BENZOIN FLAVOPROTEIN BENZALDEHYDE
Ref.: STRUCTURE OF THE THDP-DEPENDENT ENZYME BENZALDEHYDE LYASE REFINED TO 1.65 A RESOLUTION. ACTA CRYSTALLOGR.,SECT.F V. 63 546 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2UZ1 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2UZ1 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2UZ1 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TPP; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 TPP 1 1
2 V4E 0.891892 1
3 TDP 0.84 0.985714
4 TPS 0.816901 0.957143
5 TMV 0.769231 0.958333
6 2TP 0.725 0.932432
7 VNP 0.721519 0.958904
8 VIB 0.621622 0.75
9 PYI 0.581395 0.887324
10 TDW 0.566667 0.972222
11 HTL 0.566667 0.958904
12 AUJ 0.55914 0.921053
13 N1T 0.556818 0.985714
14 FTP 0.551724 0.835616
15 THV 0.548387 0.958904
16 TPW 0.546512 0.9
17 WWF 0.542553 0.933333
18 TD6 0.540816 0.921053
19 THY 0.536842 0.945946
20 TOG 0.536082 0.921053
21 TDL 0.53125 0.897436
22 THW 0.530612 0.958904
23 TD8 0.53 0.921053
24 TD9 0.53 0.921053
25 TDK 0.525773 0.921053
26 D7K 0.490566 0.909091
27 S1T 0.489362 0.887324
28 R1T 0.489362 0.887324
29 TPU 0.483146 0.842105
30 5SR 0.479167 0.945205
31 T6F 0.476636 0.897436
32 T5X 0.476636 0.897436
33 1U0 0.474227 0.84
34 8PA 0.459459 0.945946
35 8FL 0.457447 0.894737
36 8EO 0.457447 0.92
37 TZD 0.451613 0.883117
38 O2T 0.45098 0.909091
39 TDM 0.443299 0.894737
40 8EL 0.442105 0.894737
41 G8G 0.44086 0.805195
42 TDN 0.415842 0.871795
43 THD 0.411765 0.839506
44 8N9 0.411765 0.839506
45 MP5 0.407895 0.676056
46 TD7 0.40566 0.85
47 DPX 0.4 0.734177
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2UZ1; Ligand: TPP; Similar sites found with APoc: 207
This union binding pocket(no: 1) in the query (biounit: 2uz1.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1ITZ TPP 1.24334
2 2YIC TPP 1.42096
3 5OES 3GC 1.44928
4 2X1L MET 1.52672
5 1GET NAP 1.55556
6 1GET FAD 1.55556
7 1QO8 FAD 1.59858
8 4KJG 4NP 1.63934
9 3B9Q MLI 1.65563
10 5CX8 TG6 1.6632
11 3LAD FAD 1.68067
12 1PS9 FAD 1.7762
13 2NVK FAD 1.84426
14 1ZK7 FAD 1.92719
15 5A1S FLC 2.00893
16 1USI PHE 2.02312
17 4CNK FAD 2.04604
18 6HKE LMR 2.20126
19 6GPA GAL 2.2293
20 6HL7 CP 2.29885
21 3AHC TPP 2.30906
22 6F3M ADN 2.3913
23 1PVN MZP 2.39362
24 4IGH FMN 2.41935
25 4IGH 1EA 2.41935
26 4IGH ORO 2.41935
27 2C42 PYR 2.48668
28 2C42 TPP 2.48668
29 4UP3 FAD 2.54777
30 4M52 FAD 2.57511
31 4M52 M52 2.57511
32 2A8X FAD 2.58621
33 1DDU CB3 2.64151
34 1UUO FMN 2.68817
35 1UUO ORO 2.68817
36 4ORM 2V6 2.74314
37 4ORM FMN 2.74314
38 4ORM ORO 2.74314
39 1G63 FMN 2.76243
40 1RP7 TZD 2.84192
41 2Q0L FAD 2.84192
42 3ZNN FAD 2.88184
43 3ZNN 4WL 2.88184
44 2HK9 ATR 2.90909
45 1WRA PC 2.92208
46 5ZYN FAD 2.9724
47 5W99 A1V 2.97619
48 5NM7 GLY 3.00752
49 3AI7 TPP 3.01954
50 5ND5 TPP 3.01954
51 6G47 SIA SIA 3.01954
52 5MIT FAD 3.0581
53 5MIT NAP 3.0581
54 2OG2 MLI 3.06407
55 5W3Y ACO 3.125
56 1PFK ADP 3.125
57 4WBD CIT 3.14233
58 2O1S TDP 3.19716
59 5EO8 TFU 3.21543
60 1E1M FAD 3.26087
61 1E1M NAP 3.26087
62 1E6E FAD 3.26087
63 1Q9I FAD 3.3275
64 1Q9I TEO 3.3275
65 2R5N TPP 3.37478
66 2R5N R5P 3.37478
67 2R5N RP5 3.37478
68 1D4D FAD 3.37478
69 1GPM CIT 3.42857
70 5JVB 2PO 3.5524
71 1GTE FAD 3.5524
72 6FP4 E1T 3.73002
73 6FP4 FAD 3.73002
74 1W3T 3GR 3.7415
75 2B3B BGC 3.75
76 2B3B GLC 3.75
77 1TZJ A3B 3.84615
78 6AM8 TRP 4.29293
79 5EXA 5SO 4.34783
80 1NXJ TLA 4.37158
81 1TKB N1T 4.4405
82 5EXE 5SR 4.44444
83 2JFN GLU 4.5614
84 1J6W MET 4.57143
85 6AC9 ANP 4.59459
86 5O2J 2PO 4.61812
87 2UYN 2KT 4.65116
88 2UYP PPI 4.65116
89 4GK9 MAN BMA MAN MAN MAN 4.6595
90 2PEL LAT 4.66102
91 2OZL TPP 4.69208
92 1US5 GLU 4.77707
93 1SQL GUN 4.79452
94 5J5Z FAD 4.79574
95 2GMH FAD 4.79574
96 2F5Z FAD 4.79574
97 2X7I CIT 4.87013
98 1UMD TDP COI 4.93827
99 5J60 FAD 5
100 2GGX NPJ 5
101 3RK1 ATP 5.06329
102 3I7S PYR 5.13699
103 5L2R LMR 5.15098
104 1IZC PYR 5.30973
105 1ZS6 ADP 5.32544
106 1JNR FAD 5.33333
107 1B09 PC 5.33981
108 2J5V PCA 5.44959
109 3CTY FAD 5.64263
110 1LYX PGA 5.64516
111 1R9J TPP 5.68384
112 1OLS TDP 5.75
113 2Q7V FAD 5.84615
114 5BRT FAD 5.86146
115 5BRT CH9 5.86146
116 2PYU IMP 5.93607
117 5W6Y TRP 6.01266
118 4O48 ASP 6.0241
119 3AI3 SOL 6.08365
120 3DVA TPW 6.15385
121 4KCT PYR 6.21242
122 1J6X MET 6.25
123 1GXS BEZ 6.2963
124 5AHN IMP 6.33947
125 3BRE C2E 6.42458
126 5ZI9 FLC 6.53846
127 1M0S CIT 6.84932
128 3KYG 5GP 5GP 7.04846
129 5JCA FAD 7.173
130 5JCA NDP 7.173
131 3QFA FAD 7.28242
132 3EXH TPP 7.8534
133 3ITJ CIT 7.98817
134 3ITJ FAD 7.98817
135 1Z41 FMN 7.98817
136 1Z48 FMN 7.98817
137 4KXV TDP DX5 7.9929
138 5YRG BGC GLC 8.4507
139 5YRJ BGC GLC 8.4507
140 5YRF GLC GLC 8.4507
141 5YRM BGC GLC 8.4507
142 5YRI GLC GLC 8.4507
143 5ESO ISC 8.70337
144 5ESO TDP 8.70337
145 3OTH TYD 8.73786
146 1QS0 TDP 9.82801
147 3WDM ADN 9.96169
148 4JBL MET 10.0295
149 6CI9 F3V 10.0386
150 2J9D ADP 10.084
151 1W85 TDP 10.2041
152 3RNM FAD 10.3448
153 1IXI 2HP 10.5919
154 2BES RES 11.6279
155 3HWW AKG 11.6906
156 1WAP TRP 12
157 2HYR BGC GLC 12.2951
158 2GUC MAN 12.2951
159 2GUD MAN 12.2951
160 2NUO BGC 12.2951
161 2ZFZ ARG 12.6582
162 1V59 FAD 12.7615
163 2HIM ASN 12.8492
164 4ZOH MCN 13.6905
165 4YSX FAD 14.3617
166 5B47 PYR 14.4737
167 5B47 TPP 14.4737
168 4R3U 5AD 14.557
169 2HXW FLC 15.6118
170 1LES GLC FRU 16.5746
171 5C2N NAG 16.6667
172 2X7J TPP 17.5844
173 5B48 TDN 19.0164
174 2VK4 TPP 35.3464
175 2NXW TPP 38.3659
176 1ZPD DPX 38.7324
177 2VBF TPP 39.4316
178 1UPA TPP 40.1396
179 2IHT TPP 40.1396
180 4D5G FAD 40.1421
181 4D5G TPP 40.1421
182 3FSJ D7K 40.5303
183 2IHU TP9 40.8377
184 1QPB TPP 41.0302
185 1QPB PYM 41.0302
186 3EYA TDP 41.8944
187 4KGD FAD 42.2735
188 4KGD TDP 42.2735
189 1V5F FAD 43.1616
190 1V5F TPP 43.1616
191 1YBH P22 43.5169
192 6DEN FAD 43.5169
193 6DEN TP9 43.5169
194 6DEN G8A 43.5169
195 4RJK TPP 43.7828
196 4RJK TDL 43.7828
197 1OZH HE3 44.405
198 2C31 TZD 45.1155
199 2C31 ADP 45.1155
200 1T9D FAD 45.6483
201 1T9D 1MM 45.6483
202 5WKC TP9 45.6483
203 1T9D P25 45.6483
204 5WKC AUJ 45.6483
205 1T9D P22 45.6483
206 1T9D PYD 45.6483
207 2Q28 TPP 46.0993
Pocket No.: 2; Query (leader) PDB : 2UZ1; Ligand: TPP; Similar sites found with APoc: 25
This union binding pocket(no: 2) in the query (biounit: 2uz1.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZGS XMM 2.68456
2 6F5W KG1 2.71003
3 1OJ4 ANP 2.82686
4 4NFE BEN 2.95359
5 4ZLA BES 3.18725
6 1PEA ACM 3.37662
7 3F8D FAD 3.40557
8 3QH2 3NM 3.61991
9 1ONI BEZ 3.62319
10 4A59 AMP 3.73002
11 5U8U FAD 3.7422
12 2A19 ANP 3.90764
13 5HP8 PYR 4.03226
14 2C7G FAD 4.60526
15 2C7G ODP 4.60526
16 4YRY FAD 5.43478
17 1P4A PCP 6.66667
18 2X5D PLP 7.28155
19 3LL5 IP8 8.03213
20 5XFV FMN 8.08383
21 2HYQ MAN MAN 12.2951
22 2GUD BMA 12.2951
23 2NU5 NAG 12.2951
24 2BQP GLC 13.2479
25 2V7Q ADP 22.7273
Pocket No.: 3; Query (leader) PDB : 2UZ1; Ligand: TPP; Similar sites found with APoc: 19
This union binding pocket(no: 3) in the query (biounit: 2uz1.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2XCU C5P 2.13904
2 6HKE MLT 2.20126
3 1UUO BRF 2.68817
4 1VDC FAD 2.7027
5 4JLZ UTP 2.73224
6 3GXA MET 3.27273
7 1H5S TMP 4.09556
8 1FDJ 13P 4.13223
9 2PYW SR1 4.52381
10 3IR1 MET 4.89796
11 1FL2 FAD 5.48387
12 4WCX MET 5.83333
13 5TSH ADP 6.2167
14 1OFZ FUL 6.73077
15 5NC1 NAG 6.75105
16 6EK3 OUL 9.04977
17 2YPI PGA 10.5263
18 1APZ ASP 12.0567
19 1ZEI CRS 18.8679
Pocket No.: 4; Query (leader) PDB : 2UZ1; Ligand: TPP; Similar sites found with APoc: 8
This union binding pocket(no: 4) in the query (biounit: 2uz1.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2OEM 1AE 1.69492
2 5WS9 OXL 2.52632
3 4R74 F6P 2.80374
4 5TWB FAD 3.19767
5 1NJJ GET 3.29412
6 4WA2 SIA GAL NAG 3.42742
7 5AJU RP5 6.56934
8 1Z44 FMN 7.98817
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