Receptor
PDB id Resolution Class Description Source Keywords
2XZ9 1.68 Å EC: 2.7.3.9 CRYSTAL STRUCTURE FROM THE PHOSPHOENOLPYRUVATE-BINDING DOMAI ENZYME I IN COMPLEX WITH PYRUVATE FROM THE THERMOANAEROBACTT ENGCONGENSIS PEP-SUGAR PHOSPHOTRANSFERASE SYSTEM (PTS) THERMOANAEROBACTER TENGCONGENSIS THERMOPHILIC PEP-UTILISING ENZYME TRANSFERASE
Ref.: PHOSPHOENOLPYRUVATE: SUGAR PHOSPHOTRANSFERASE SYSTE THE HYPERTHERMOPHILIC THERMOANAEROBACTER TENGCONGEN BIOCHEMISTRY V. 50 1184 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1;
B:1;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
PYR A:6450;
B:6450;
Valid;
Valid;
none;
none;
submit data
88.062 C3 H4 O3 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XZ9 1.68 Å EC: 2.7.3.9 CRYSTAL STRUCTURE FROM THE PHOSPHOENOLPYRUVATE-BINDING DOMAI ENZYME I IN COMPLEX WITH PYRUVATE FROM THE THERMOANAEROBACTT ENGCONGENSIS PEP-SUGAR PHOSPHOTRANSFERASE SYSTEM (PTS) THERMOANAEROBACTER TENGCONGENSIS THERMOPHILIC PEP-UTILISING ENZYME TRANSFERASE
Ref.: PHOSPHOENOLPYRUVATE: SUGAR PHOSPHOTRANSFERASE SYSTE THE HYPERTHERMOPHILIC THERMOANAEROBACTER TENGCONGEN BIOCHEMISTRY V. 50 1184 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2XZ9 - PYR C3 H4 O3 CC(=O)C(=O....
2 2XZ7 - PEP C3 H5 O6 P C=C(C(=O)O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2XZ9 - PYR C3 H4 O3 CC(=O)C(=O....
2 2XZ7 - PEP C3 H5 O6 P C=C(C(=O)O....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2XZ9 - PYR C3 H4 O3 CC(=O)C(=O....
2 2XZ7 - PEP C3 H5 O6 P C=C(C(=O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PYR; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PYR 1 1
2 ACY 0.636364 0.636364
3 OXD 0.545455 0.642857
4 KIV 0.411765 0.785714
5 AAE 0.411765 0.625
6 2KT 0.411765 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XZ9; Ligand: PYR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2xz9.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2XZ9; Ligand: PYR; Similar sites found: 127
This union binding pocket(no: 2) in the query (biounit: 2xz9.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4GJ3 0XP 0.04394 0.40223 0.993378
2 1DXY NAD 0.03787 0.40188 1.23457
3 3ORK AGS 0.02476 0.40934 1.60772
4 4G9E C4L 0.007445 0.42539 1.79211
5 3DZD ADP 0.007028 0.42786 1.85185
6 5FCF GLY GLY GLY 0.004392 0.41973 1.85185
7 1JBW ACQ 0.0492 0.40216 1.85185
8 2GQS C2R 0.01766 0.40305 2.1097
9 2PID YSA 0.008463 0.43715 2.16049
10 4AP3 NAP 0.03276 0.43273 2.16049
11 4BVA NDP 0.02795 0.41441 2.16049
12 1JIL 485 0.01704 0.41409 2.16049
13 1PZ1 NAP 0.0265 0.41099 2.16049
14 3TKY SAH 0.02141 0.40736 2.16049
15 1GQY ACP 0.02168 0.40139 2.16049
16 5EOB 5QQ 0.02508 0.43314 2.19436
17 3LXN MI1 0.02285 0.40472 2.20126
18 1D2N ANP 0.01283 0.41949 2.20588
19 1ZY5 ANP 0.01261 0.41297 2.31023
20 4RPL FAD 0.01906 0.4477 2.46914
21 1D4D FAD 0.02524 0.42794 2.46914
22 1LQA NDP 0.04891 0.40433 2.46914
23 4J4H NAI 0.02391 0.43104 2.7027
24 4J4H 1J1 0.02439 0.42978 2.7027
25 1ZP9 ATP 0.01941 0.40119 2.71318
26 1C9K 5GP 0.008367 0.41637 2.77778
27 4W93 3L9 0.03334 0.41175 2.77778
28 2GSD NAD 0.03895 0.41002 2.77778
29 2NAD NAD 0.03865 0.40984 2.77778
30 3G5D 1N1 0.0236 0.43636 2.7972
31 1LDN NAD 0.03865 0.40751 2.8481
32 4EN4 ATP 0.01804 0.43151 2.88462
33 4EN4 GT1 0.01804 0.43151 2.88462
34 4EN4 GT0 0.01804 0.43151 2.88462
35 3RK0 AMP 0.01261 0.40983 2.95359
36 3KRR DQX 0.0252 0.43842 3.05085
37 3V8S 0HD 0.005787 0.43048 3.08642
38 3KRB NAP 0.02794 0.41332 3.08642
39 5GRF ADP 0.02439 0.41281 3.08642
40 2NCD ADP 0.007091 0.41256 3.08642
41 3LRE ADP 0.01364 0.40341 3.08642
42 1NN5 ANP 0.03695 0.40882 3.25581
43 2VWT PYR 0.0000794 0.47553 3.37079
44 3UIM ANP 0.009187 0.42214 3.39506
45 5VZ0 2BA 0.006206 0.41994 3.39506
46 1ZCB GDP 0.0158 0.41917 3.39506
47 4CLI 5P8 0.03387 0.41871 3.39506
48 2Y6Q FAD 0.03533 0.41121 3.39506
49 1FIQ FAD 0.04911 0.40284 3.39506
50 5VZ0 ADP 0.02382 0.40037 3.39506
51 1VHT BA3 0.01583 0.40688 3.66972
52 2G50 PYR 0.0002439 0.4936 3.7037
53 4KCT PYR 0.0007595 0.46458 3.7037
54 3HQP OXL 0.0001801 0.46128 3.7037
55 1JQN DCO 0.0001605 0.44718 3.7037
56 4Y0X ADP 0.01997 0.40073 3.7037
57 3CV6 NAP 0.03996 0.41352 3.71517
58 3MGB PAP 0.01146 0.42241 3.76176
59 1UNH IXM 0.0157 0.40609 3.76712
60 2WT9 NIO 0.01219 0.40042 3.82979
61 3KVY URA 0.01065 0.40144 3.8835
62 3CX8 GSP 0.0388 0.40273 3.94089
63 3CV2 OXL 0.00003836 0.53575 4.01235
64 2R5C C6P 0.02398 0.40532 4.01235
65 2R5E QLP 0.0304 0.40016 4.01235
66 5VC5 96M 0.03134 0.40633 4.15225
67 1RP0 AHZ 0.03927 0.40681 4.22535
68 1IZC PYR 0.000001828 0.4758 4.32099
69 4B0T ADP 0.02585 0.40793 4.32099
70 2Q46 NAP 0.03184 0.4089 4.34783
71 1IT7 GUN 0.009626 0.41313 4.62963
72 2I6A 5I5 0.02292 0.4046 4.62963
73 2IHT TPP 0.03752 0.40138 4.62963
74 2F6U CIT 0.007334 0.40356 4.70085
75 3GD4 NAD 0.01907 0.41484 4.93827
76 3KB6 NAD 0.03927 0.40281 4.93827
77 1KQN NAD 0.01566 0.43158 5.01792
78 1P1C SAH 0.01972 0.41369 5.02513
79 1OUK 084 0.0392 0.44262 5.24691
80 1SAY PYR 0.02524 0.42068 5.24691
81 1BWV CAP 0.01595 0.41312 5.24691
82 1RHC F42 ACN 0.0338 0.4085 5.24691
83 1D8C GLV 0.00009498 0.52818 5.55556
84 4NST ADP 0.01044 0.41898 5.55556
85 4GUS FAD 0.02401 0.43157 5.64516
86 5E5U MLI 0.008538 0.40518 5.68182
87 4BLW AMP 0.03347 0.41415 5.88235
88 4A4X JUP 0.02546 0.40981 6.09319
89 2QEN ADP 0.01665 0.41073 6.17284
90 4IP7 FLC 0.0008393 0.46021 6.48148
91 1NST A3P 0.009573 0.42316 6.48148
92 5M7P ADP 0.02077 0.40671 6.79012
93 3I59 N6R 0.02565 0.40317 6.82731
94 3I59 N6S 0.02625 0.40248 6.82731
95 1E6E FAD 0.006413 0.45545 7.03125
96 1WVG APR 0.0205 0.41714 7.71605
97 2VUT NAD 0.01965 0.41552 8.64198
98 3VX3 ADP 0.02077 0.40685 8.87097
99 4LRJ ANP 0.017 0.40698 8.87574
100 1P7T PYR 0.00001513 0.55587 8.95062
101 5UIU 8CG 0.02481 0.41446 8.97833
102 2V5K OXM 0.00006662 0.47909 9.40767
103 5EYP LOC 0.02302 0.40791 9.46746
104 2EXX NAP 0.03389 0.4139 9.47712
105 1UJ2 ADP 0.03164 0.40729 9.92064
106 5O4J PJL 0.04316 0.40737 10.219
107 5O4J SAH 0.04645 0.40657 10.219
108 5O4J 9KH 0.04645 0.40657 10.219
109 4B5W PYR 0.00027 0.52833 10.5469
110 4J36 FAD 0.03203 0.41379 10.8025
111 2PX8 SAH 0.02548 0.40125 11.1524
112 3FMI KAP 0.004493 0.44498 11.1554
113 4TTQ ATP 0.008706 0.41632 11.1628
114 1J99 AND 0.01079 0.43943 12.628
115 4L80 OXL 0.000007615 0.56381 13.5802
116 3IIJ ADP 0.0144 0.40602 13.8889
117 2GVC FAD 0.02257 0.42223 14.5062
118 4USI AKG 0.002701 0.42265 14.9351
119 3AD8 NAD 0.0443 0.40621 15.7635
120 1GXU 2HP 0.003859 0.4301 16.4835
121 1H82 GZZ 0.03323 0.43299 17.284
122 4YJK URA 0.004555 0.42015 17.8571
123 3TA2 AKG 0.02398 0.40124 18.6441
124 2PA4 UPG 0.01582 0.42737 22.291
125 3IUY AMP 0.01448 0.40339 28.5088
126 1VBH PEP 0.0000000000008824 0.90296 46.6049
127 1KC7 PPR 0.000000000005425 0.78457 47.8395
128 5WRJ A3P 0.01171 0.42656 50
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