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Receptor
PDB id Resolution Class Description Source Keywords
2TPL 2.5 Å EC: 4.1.99.2 TYROSINE PHENOL-LYASE FROM CITROBACTER INTERMEDIUS COMPLEX W HYDROXYPHENYL)PROPIONIC ACID, PYRIDOXAL-5'-PHOSPHATE AND CS CITROBACTER FREUNDII LYASE PLP-DEPENDENT ENZYME PYRIDOXAL PHOSPHATE
Ref.: THE CRYSTAL STRUCTURE OF CITROBACTER FREUNDII TYROS PHENOL-LYASE COMPLEXED WITH 3-(4'-HYDROXYPHENYL)PRO ACID, TOGETHER WITH SITE-DIRECTED MUTAGENESIS AND K ANALYSIS, DEMONSTRATES THAT ARGININE 381 IS REQUIRE SUBSTRATE SPECIFICITY. BIOCHEMISTRY
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CS A:500;
B:500;
Invalid;
Invalid;
none;
none;
submit data
132.905 Cs [Cs+]
HPP B:600;
Valid;
none;
Ki = 1.25 mM
166.174 C9 H10 O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2TPL 2.5 Å EC: 4.1.99.2 TYROSINE PHENOL-LYASE FROM CITROBACTER INTERMEDIUS COMPLEX W HYDROXYPHENYL)PROPIONIC ACID, PYRIDOXAL-5'-PHOSPHATE AND CS CITROBACTER FREUNDII LYASE PLP-DEPENDENT ENZYME PYRIDOXAL PHOSPHATE
Ref.: THE CRYSTAL STRUCTURE OF CITROBACTER FREUNDII TYROS PHENOL-LYASE COMPLEXED WITH 3-(4'-HYDROXYPHENYL)PRO ACID, TOGETHER WITH SITE-DIRECTED MUTAGENESIS AND K ANALYSIS, DEMONSTRATES THAT ARGININE 381 IS REQUIRE SUBSTRATE SPECIFICITY. BIOCHEMISTRY
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2TPL Ki = 1.25 mM HPP C9 H10 O3 c1cc(ccc1C....
2 2VLH - PM9 C13 H19 N2 O7 P S CC1=C(/C(=....
3 2VLF - PLI C11 H15 N2 O7 P CC1=C(/C(=....
4 6DZ5 - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
5 2YCP - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
6 2YCN - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
7 6DVX - P70 C17 H19 N2 O7 P Cc1c(c(c(c....
8 6DUR - P71 C17 H19 N2 O7 P CC1=C(/C(=....
9 6DYT - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
10 2YCT - PLI C11 H15 N2 O7 P CC1=C(/C(=....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2TPL Ki = 1.25 mM HPP C9 H10 O3 c1cc(ccc1C....
2 2VLH - PM9 C13 H19 N2 O7 P S CC1=C(/C(=....
3 2VLF - PLI C11 H15 N2 O7 P CC1=C(/C(=....
4 6DZ5 - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
5 2YCP - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
6 2YCN - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
7 6DVX - P70 C17 H19 N2 O7 P Cc1c(c(c(c....
8 6DUR - P71 C17 H19 N2 O7 P CC1=C(/C(=....
9 6DYT - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
10 2YCT - PLI C11 H15 N2 O7 P CC1=C(/C(=....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2TPL Ki = 1.25 mM HPP C9 H10 O3 c1cc(ccc1C....
2 2VLH - PM9 C13 H19 N2 O7 P S CC1=C(/C(=....
3 2VLF - PLI C11 H15 N2 O7 P CC1=C(/C(=....
4 6DZ5 - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
5 2YCP - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
6 2YCN - P61 C17 H18 F N2 O8 P CC1=C(/C(=....
7 6DVX - P70 C17 H19 N2 O7 P Cc1c(c(c(c....
8 6DUR - P71 C17 H19 N2 O7 P CC1=C(/C(=....
9 6DYT - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
10 2YCT - PLI C11 H15 N2 O7 P CC1=C(/C(=....
11 5W19 Ki = 5 uM 9TD C19 H20 N3 O8 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HPP; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 HPP 1 1
2 AHC 0.571429 0.607143
3 PPT 0.571429 0.681818
4 S0W 0.571429 0.64
5 4HP 0.545455 0.904762
6 HCI 0.542857 0.666667
7 YRL 0.484848 0.708333
8 G50 0.477273 0.62069
9 ENO 0.447368 0.791667
10 34H 0.425 0.833333
11 DTY 0.414634 0.655172
12 TYR 0.414634 0.655172
13 RE2 0.4 0.615385
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2TPL; Ligand: HPP; Similar sites found with APoc: 142
This union binding pocket(no: 1) in the query (biounit: 2tpl.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 5W71 PLP 1.13636
2 4HVK PMP 1.57068
3 5IWQ PLP 1.6129
4 2WE0 UMP 1.74825
5 5TXR PLP 1.75439
6 4IY7 0JO 1.76322
7 4IYO 0JO 1.76322
8 4IY7 KOU 1.76322
9 1TOI HCI 1.76768
10 3X27 TRP 1.79104
11 2R5E QLP 1.8648
12 2R5C C6P 1.8648
13 1LC8 33P 1.92308
14 1AJS PLA 1.94175
15 4BA5 PXG 1.97368
16 5E9G GLV 1.97368
17 2FYF PLP 2.01005
18 1M7Y PPG 2.06897
19 1UU1 PMP HSA 2.08955
20 4UP4 GAL NAG 2.24439
21 2Z9V PXM 2.29592
22 1U08 PLP 2.33161
23 3N29 GOL 2.39234
24 1XI9 PLP 2.46305
25 3PDB PMP 2.49377
26 3PD6 PMP 2.49377
27 1OXO IK2 2.49377
28 1VJO PLP 2.54453
29 3BWN PMP 2.55754
30 3BWN PMP PHE 2.55754
31 6EWR PMP 2.57611
32 3TTM PUT 2.60116
33 3VP6 HLD 2.63158
34 2JG1 TA6 2.72727
35 4CUB GAL NAG 2.73224
36 5YKT PMP 2.85088
37 5W70 9YM 2.92135
38 4QM7 GTP 2.92398
39 4K2M O1G 2.93454
40 4R5Z PMP 2.99728
41 4R5Z SIN 2.99728
42 1ZC9 PMP 3.00231
43 4ZAH T5K 3.0303
44 1CL2 PPG 3.03797
45 4E3Q PMP 3.07018
46 4ZM4 PLP 3.13199
47 6DND PLP 3.16302
48 6C8T EQJ 3.19149
49 6C92 EQJ 3.19149
50 6C9B EGV 3.19149
51 3EI9 PL6 3.24074
52 2X5F PLP 3.25581
53 1C7O PPG 3.25815
54 5EYY MDM 3.26531
55 5M3Z PLP 3.26633
56 5M3Z PY6 3.26633
57 5M3Z NLE 3.26633
58 2HOX P1T 3.27869
59 3WVR AMP 3.3557
60 3I7S PYR 3.42466
61 1FC4 AKB PLP 3.49127
62 3CQ5 PMP 3.52304
63 6C4A PYR 3.61991
64 2V2G BEZ 3.86266
65 2P0D I3P 3.87597
66 5VEQ PMP 3.89294
67 4ZSY RW2 3.94737
68 3FRK TQP 4.02145
69 1M1B SPV 4.0678
70 4AR8 IP8 GLY PRO ALA 4.31472
71 6C3C EJ1 4.35835
72 2PHR MAN MAN 4.36508
73 1Q8P MAN MMA 4.36508
74 2PHW MAN MAN 4.36508
75 2PHF MAN MAN 4.36508
76 2GND MAN MMA 4.36508
77 4FL0 PLP 4.38596
78 3VSV XYP 4.38596
79 1GCK ASP PLP 4.41558
80 1DJ9 KAM 4.42708
81 4MPO AMP 4.57516
82 2XBN PMP 4.68384
83 2WK9 PLG 4.88432
84 2WK9 PLP 4.88432
85 3ZRR PXG 4.94792
86 2R2N PMP 5.17647
87 2R2N KYN 5.17647
88 3B1Q NOS 5.21472
89 4RKC PMP 5.27638
90 3A8U PLP 5.34521
91 5GVR LMR 5.55556
92 5X30 7XF 5.77889
93 5X30 4LM 5.77889
94 5X2Z 3LM 5.77889
95 6CI9 F3V 5.79151
96 2ZYJ PGU 5.79345
97 3B8X G4M 5.89744
98 5NM7 GLY 6.39098
99 3TFC PEP 6.49351
100 2PFZ PCA 6.64452
101 1DFO PLG 6.71463
102 5GVL PLG 6.78733
103 5GVL GI8 6.78733
104 1WYV PLP AOA 6.79825
105 4JE5 PMP 7.01754
106 4JE5 PLP 7.01754
107 6CD1 PLG 7.03297
108 6CD1 PLS 7.03297
109 4M2K PLP 7.14286
110 1GDE GLU PLP 7.19794
111 5U23 TQP 7.32984
112 2HW1 FRU 7.71812
113 4XDA RIB 7.76699
114 2X5D PLP 8.00971
115 5KL0 G16 8.11403
116 4WXG 2BO 8.17757
117 2FNU PMP UD1 8.53333
118 5ENZ UDP 8.57143
119 1ELU CSS 8.97436
120 6FYQ PLP 9.42982
121 3WGC PLG 9.67742
122 5LV1 78T 10.3571
123 2OGA PGU 10.7456
124 1OFL ASG GCD 10.7456
125 1E5F PLP 11.3861
126 6CZY PMP 11.6022
127 5OFI 9TQ 12.2951
128 3NUB UD0 12.8134
129 4M1U A2G MBG 12.8571
130 1P0Z FLC 12.9771
131 2PO3 T4K 14.1509
132 5A0U CHT 14.9123
133 2ZC0 PMP 15.7248
134 1B9I PXG 15.9794
135 5K8B PDG 18.8586
136 1GEX PLP HSA 26.1236
137 3DR4 G4M 28.9003
138 1LW4 PLP 30.2594
139 1LW4 TLP 30.2594
140 4LNL PLG 34.5345
141 4LNL 2BK 34.5345
142 4LNL 2BO 34.5345
Pocket No.: 2; Query (leader) PDB : 2TPL; Ligand: HPP; 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: 2tpl.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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