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Receptor
PDB id Resolution Class Description Source Keywords
2NXW 1.5 Å EC: 4.1.1.43 CRYSTAL STRUCTURE OF PHENYLPYRUVATE DECARBOXYLASE OF AZOSPIR BRASILENSE AZOSPIRILLUM BRASILENSE THIAMINE PYROPHOSPHATE ASYMMETRIC DIMER OF DIMERS OPEN ACTLOOPS LYASE
Ref.: THE CRYSTAL STRUCTURE OF PHENYLPYRUVATE DECARBOXYLA AZOSPIRILLUM BRASILENSE AT 1.5 A RESOLUTION. IMPLIC FOR ITS CATALYTIC AND REGULATORY MECHANISM. FEBS J. V. 274 2363 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:4003;
B:4004;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
GOL A:3002;
B:3001;
B:3003;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG A:4002;
B:4001;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
TPP A:2002;
B:2001;
Valid;
Valid;
none;
none;
submit data
425.314 C12 H19 N4 O7 P2 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2NXW 1.5 Å EC: 4.1.1.43 CRYSTAL STRUCTURE OF PHENYLPYRUVATE DECARBOXYLASE OF AZOSPIR BRASILENSE AZOSPIRILLUM BRASILENSE THIAMINE PYROPHOSPHATE ASYMMETRIC DIMER OF DIMERS OPEN ACTLOOPS LYASE
Ref.: THE CRYSTAL STRUCTURE OF PHENYLPYRUVATE DECARBOXYLA AZOSPIRILLUM BRASILENSE AT 1.5 A RESOLUTION. IMPLIC FOR ITS CATALYTIC AND REGULATORY MECHANISM. FEBS J. V. 274 2363 2007
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2Q5Q - KPV C11 H12 O3 c1ccc(cc1)....
2 2NXW - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 2Q5O - PPY C9 H8 O3 c1ccc(cc1)....
4 2Q5L - R1T C15 H23 N3 O8 P2 S Cc1c(sc(c1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2Q5Q - KPV C11 H12 O3 c1ccc(cc1)....
2 2NXW - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 2Q5O - PPY C9 H8 O3 c1ccc(cc1)....
4 2Q5L - R1T C15 H23 N3 O8 P2 S Cc1c(sc(c1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2Q5Q - KPV C11 H12 O3 c1ccc(cc1)....
2 2NXW - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 2Q5O - PPY C9 H8 O3 c1ccc(cc1)....
4 2Q5L - R1T C15 H23 N3 O8 P2 S Cc1c(sc(c1....
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 : 2NXW; Ligand: TPP; Similar sites found with APoc: 157
This union binding pocket(no: 1) in the query (biounit: 2nxw.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1ITZ TPP 1.23894
2 2YIC TPP 1.76991
3 1TKB N1T 1.76991
4 3G5N PB2 1.89076
5 3MKN DNB 1.89873
6 5DQY BEZ 1.90476
7 5ND5 TPP 1.9469
8 5FII PHE 1.96078
9 5TED SKM 2.21239
10 1XKD ICT 2.29885
11 2R5N TPP 2.30088
12 2R5N RP5 2.30088
13 2R5N R5P 2.30088
14 2WW2 SWA 2.47788
15 2DC1 CIT 2.54237
16 2C42 TPP 2.65487
17 2C42 PYR 2.65487
18 2VDY HCY 2.68097
19 5A96 GTP 2.81124
20 5GQI CTP 2.83401
21 6MJF SAH 2.84974
22 1W62 PYC 2.89855
23 2QV7 ADP 2.96736
24 1KSK URA 2.99145
25 3KLL MAL 3.00885
26 1RP7 TZD 3.00885
27 5OFW 9TW 3.13901
28 1KGZ PRP 3.18841
29 4X1Z FUC GAL NDG 3.31325
30 5H41 IFM 3.47594
31 4WBD CIT 3.51201
32 2IYA UDP 3.71681
33 5N0O SAM 3.76884
34 5EOO CIT 3.77358
35 4M00 SUC 3.8817
36 2O1S TDP 3.89381
37 2D3N GLC GLC GLC 3.91753
38 3W6X HZP 3.93013
39 4UP4 GAL NAG 3.99003
40 3OTH TYD 4.12621
41 1QS0 TDP 4.14201
42 5O22 C3R 4.15225
43 1R9J TPP 4.24779
44 3HRD NIO 4.375
45 4X1T UDP 4.41176
46 2Q8M AMP 4.51807
47 4L77 CNL 4.52261
48 3BOS CDP 4.54545
49 6B5K TYD 4.60177
50 3OID TCL 4.65116
51 3SIG AR6 4.69314
52 1EC9 XYH 4.70852
53 1LVW TYD 4.74576
54 5H6S HDH 4.7817
55 5B48 TDN 4.91803
56 4PYA 2X3 4.96894
57 1OLS TDP 5
58 5E5U MLI 5.02513
59 1RRV TYD 5.04808
60 5IM3 DTP 5.13274
61 2OI2 DP6 5.13699
62 3DVA TPW 5.14019
63 6F5W KG1 5.14905
64 1V3S ATP 5.17241
65 6GH3 M1P 5.30973
66 3HBN UDP 5.31915
67 3HWW AKG 5.57554
68 4G86 BNT 5.6338
69 2WM1 13P 5.65476
70 1YRO UDP 5.69106
71 5M0T AKG 5.78231
72 3ISN EDM 5.8548
73 1SGJ OAA 5.98592
74 1W85 TDP 6.12245
75 3ITJ CIT 6.21302
76 3KC1 2T6 6.23145
77 5OCQ CIT 6.31579
78 1U5R ATP 6.32184
79 5U97 PIT 6.37168
80 6GK6 MYR 6.56934
81 4D86 ADP 6.74699
82 5B47 PYR 7.23684
83 5B47 TPP 7.23684
84 3W9F I3P 7.30769
85 5AX9 4KT 7.46753
86 3LF0 ATP 7.89474
87 6BWL UDP 7.92683
88 5W6Y TRP 8.22785
89 3NOJ PYR 8.40336
90 3NCQ ATP 8.40336
91 5Y02 MXN 8.41121
92 1APZ ASP 8.64198
93 4NTO 1PW 8.69565
94 3AI7 TPP 8.84956
95 5URY PAM 8.90411
96 1PFK ADP 9.0625
97 3CTL S6P 9.09091
98 5NM7 GLY 9.3985
99 3N26 ARG 9.7561
100 2X1E X1E 9.80392
101 1UMD TDP COI 10.0817
102 2J9D ADP 10.084
103 3BXF 13P 10.1961
104 5KJZ PCG 10.6667
105 1MFI FHC 11.4035
106 2HYR BGC GLC 11.4754
107 2GUD MAN 11.4754
108 2GUC MAN 11.4754
109 2GUD BMA 11.4754
110 3EXH TPP 11.7801
111 5ZI9 FLC 11.9231
112 6FEA HCA 12.3894
113 2OZL TPP 12.6027
114 5EXE 5SR 12.9114
115 2X7J TPP 14.6903
116 2O66 FLC 15.5556
117 5U9J GER 16.568
118 5ESO TDP 16.6372
119 5ESO ISC 16.6372
120 4QVB F42 17.0068
121 1UPA TPP 19.7208
122 2IHT TPP 19.7208
123 4L50 D8X 25.5639
124 3KIF GDL 26.4151
125 4D5G TPP 32.5664
126 4D5G FAD 32.5664
127 3EYA TDP 37.7049
128 2C31 ADP 37.8521
129 2C31 TZD 37.8521
130 1T9D P25 38.0531
131 1T9D 1MM 38.0531
132 1T9D FAD 38.0531
133 5WKC AUJ 38.0531
134 5WKC TP9 38.0531
135 1T9D PYD 38.0531
136 1T9D P22 38.0531
137 3IAE D7K 38.2301
138 1V5F TPP 38.2301
139 1V5F FAD 38.2301
140 2UZ1 TPP 38.3659
141 2Q28 TPP 38.4752
142 1YBH P22 38.5841
143 1OZH HE3 38.9381
144 4RJK TDL 39.115
145 4RJK TPP 39.115
146 4KGD TDP 39.469
147 4KGD FAD 39.469
148 6DEN G8A 39.469
149 6DEN FAD 39.469
150 6DEN TP9 39.469
151 2IHU TP9 39.6161
152 3FSJ D7K 40.5303
153 2VK4 TPP 41.9183
154 1QPB PYM 42.0959
155 1QPB TPP 42.0959
156 1ZPD DPX 44.4248
157 2VBF TPP 44.6018
Pocket No.: 2; Query (leader) PDB : 2NXW; Ligand: TPP; 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: 2nxw.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2NXW; Ligand: TPP; Similar sites found with APoc: 30
This union binding pocket(no: 3) in the query (biounit: 2nxw.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1TUK PGM None
2 2PSJ CEI 1.25392
3 5SXS AMP 1.92308
4 1GY8 UDP 2.267
5 5G0G TSN 2.63158
6 3FAX BGC GLC GLC 2.65487
7 4G05 JZ3 2.83912
8 2D09 FLV 2.9484
9 4JWK CTN 3.10881
10 5N53 8NB 3.58974
11 1EYQ NAR 3.6036
12 5Z0A NAG 3.66748
13 1H5T TYD 3.75427
14 3I7S PYR 3.76712
15 2BO4 FLC 3.77834
16 3JQM GTP 3.82166
17 6D5H FV7 4.19162
18 2WPB ZZI 4.60526
19 2BOY BHO 4.72441
20 1LYX PGA 5.24194
21 5IXB LGA 5.55556
22 3UU7 2OH 5.9761
23 5XH2 NPO 6.10687
24 5CKS GAL 7.12251
25 3IR1 MET 7.7551
26 5G6U TRP 8.42912
27 6DWI HD4 8.58369
28 5DCH 1YO 10.4167
29 1ONI BEZ 10.8696
30 6GMN F4E 13.4021
Pocket No.: 4; Query (leader) PDB : 2NXW; Ligand: TPP; 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: 2nxw.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2NXW; Ligand: TPP; Similar sites found with APoc: 4
This union binding pocket(no: 5) in the query (biounit: 2nxw.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 2VZ6 FEF 4.79233
2 1XVB BHL BHL 5.39846
3 2ZZV LAC 6.37119
4 1NBU PH2 10.9244
Pocket No.: 6; Query (leader) PDB : 2NXW; Ligand: TPP; Similar sites found with APoc: 6
This union binding pocket(no: 6) in the query (biounit: 2nxw.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 2D4V FLC 1.8648
2 3R9V DXC 2.44755
3 2Y7I ARG 3.05677
4 1CZA G6P 3.18584
5 5MB4 NAG 3.2419
6 5HRA DAS 5.10638
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