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Receptor
PDB id Resolution Class Description Source Keywords
2XH7 1.8 Å EC: 4.2.1.11 ENGINEERING THE ENOLASE ACTIVE SITE POCKET: CRYSTAL STRUCTURE OF THE D321A MUTANT OF YEAST ENOLASE 1 SACCHAROMYCES CEREVISIAE LYASE TIM-BARREL ENOLASE SUPERFAMILY GLYCOLYSIS GLUCONEOMETAL BINDING
Ref.: ENGINEERING THE ENOLASE MAGNESIUM II BINDING SITE -IMPLICATIONS FOR ITS EVOLUTION. BIOCHEMISTRY V. 49 7582 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2PG A:1440;
B:1440;
Valid;
Valid;
none;
none;
submit data
186.057 C3 H7 O7 P C([C@...
MG A:1439;
A:1441;
A:1442;
A:1443;
A:1444;
B:1439;
B:1441;
B:1442;
B:1443;
B:1444;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EBG 2.1 Å EC: 4.2.1.11 CHELATION OF SER 39 TO MG2+ LATCHES A GATE AT THE ACTIVE SITE OF ENOLASE: STRUCTURE OF THE BIS(MG2+) COMPLEX OF Y EAST ENOLASE AND THE INTERMEDIATE ANALOG PH OSPHONOACETOHYDROXAMATE AT 2.1 ANGSTROMS RESOLUTION SACCHAROMYCES CEREVISIAE CARBON-OXYGEN LYASE
Ref.: CHELATION OF SERINE 39 TO MG2+ LATCHES A GATE AT THE ACTIVE SITE OF ENOLASE: STRUCTURE OF THE BIS(MG2+) COMPLEX OF YEAST ENOLASE AND THE INTERMEDIATE ANALOG PHOSPHONOACETOHYDROXAMATE AT 2.1-A RESOLUTION. BIOCHEMISTRY V. 33 9333 199
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5ENL - 2PG C3 H7 O7 P C([C@H](C(....
2 2AL1 - PEP C3 H5 O6 P C=C(C(=O)O....
3 1ONE - PEP C3 H5 O6 P C=C(C(=O)O....
4 2XH2 - 2PG C3 H7 O7 P C([C@H](C(....
5 2XH4 - 2PG C3 H7 O7 P C([C@H](C(....
6 1L8P - PAH C2 H6 N O5 P C(C(=O)NO)....
7 1ELS Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
8 6ENL - PGA C2 H5 O6 P C(C(=O)O)O....
9 1EBG Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
10 1P48 - PEP C3 H5 O6 P C=C(C(=O)O....
11 2ONE - PEP C3 H5 O6 P C=C(C(=O)O....
12 2XH7 - 2PG C3 H7 O7 P C([C@H](C(....
13 2XH0 - PEP C3 H5 O6 P C=C(C(=O)O....
14 2XGZ - PEP C3 H5 O6 P C=C(C(=O)O....
15 7ENL - 2PG C3 H7 O7 P C([C@H](C(....
16 1P43 - 2PG C3 H7 O7 P C([C@H](C(....
70% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3UJF - PEP C3 H5 O6 P C=C(C(=O)O....
2 4ZA0 - PAH C2 H6 N O5 P C(C(=O)NO)....
3 3UCD - PEP C3 H5 O6 P C=C(C(=O)O....
4 3UCC - 2PG C3 H7 O7 P C([C@H](C(....
5 4ZCW ic50 = 30 nM 4NG C4 H8 N O6 P C1[C@@H](C....
6 3UJE - PEP C3 H5 O6 P C=C(C(=O)O....
7 3UJS Ki = 0.4 mM 0V5 C3 H7 O6 P C[C@H](C(=....
8 3UJR - PEP C3 H5 O6 P C=C(C(=O)O....
9 5ENL - 2PG C3 H7 O7 P C([C@H](C(....
10 2AL1 - PEP C3 H5 O6 P C=C(C(=O)O....
11 1ONE - PEP C3 H5 O6 P C=C(C(=O)O....
12 2XH2 - 2PG C3 H7 O7 P C([C@H](C(....
13 2XH4 - 2PG C3 H7 O7 P C([C@H](C(....
14 1L8P - PAH C2 H6 N O5 P C(C(=O)NO)....
15 1ELS Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
16 6ENL - PGA C2 H5 O6 P C(C(=O)O)O....
17 1EBG Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
18 1P48 - PEP C3 H5 O6 P C=C(C(=O)O....
19 2ONE - PEP C3 H5 O6 P C=C(C(=O)O....
20 2XH7 - 2PG C3 H7 O7 P C([C@H](C(....
21 2XH0 - PEP C3 H5 O6 P C=C(C(=O)O....
22 2XGZ - PEP C3 H5 O6 P C=C(C(=O)O....
23 7ENL - 2PG C3 H7 O7 P C([C@H](C(....
24 1P43 - 2PG C3 H7 O7 P C([C@H](C(....
25 4A3R Ki = 5 mM CIT C6 H8 O7 C(C(=O)O)C....
26 5BOE - PEP C3 H5 O6 P C=C(C(=O)O....
27 3QTP - 2PG C3 H7 O7 P C([C@H](C(....
28 2PTZ - PAH C2 H6 N O5 P C(C(=O)NO)....
29 2PU1 - FSG C2 H5 F N O5 P [C@H](C(=O....
30 2PTY - PEP C3 H5 O6 P C=C(C(=O)O....
31 2PU0 - PAH C2 H6 N O5 P C(C(=O)NO)....
32 1PDZ Ki = 0.2 mM PGA C2 H5 O6 P C(C(=O)O)O....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3UJF - PEP C3 H5 O6 P C=C(C(=O)O....
2 4ZA0 - PAH C2 H6 N O5 P C(C(=O)NO)....
3 3UCD - PEP C3 H5 O6 P C=C(C(=O)O....
4 3UCC - 2PG C3 H7 O7 P C([C@H](C(....
5 4ZCW ic50 = 30 nM 4NG C4 H8 N O6 P C1[C@@H](C....
6 3UJE - PEP C3 H5 O6 P C=C(C(=O)O....
7 3UJS Ki = 0.4 mM 0V5 C3 H7 O6 P C[C@H](C(=....
8 3UJR - PEP C3 H5 O6 P C=C(C(=O)O....
9 5ENL - 2PG C3 H7 O7 P C([C@H](C(....
10 2AL1 - PEP C3 H5 O6 P C=C(C(=O)O....
11 1ONE - PEP C3 H5 O6 P C=C(C(=O)O....
12 2XH2 - 2PG C3 H7 O7 P C([C@H](C(....
13 2XH4 - 2PG C3 H7 O7 P C([C@H](C(....
14 1L8P - PAH C2 H6 N O5 P C(C(=O)NO)....
15 1ELS Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
16 6ENL - PGA C2 H5 O6 P C(C(=O)O)O....
17 1EBG Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
18 1P48 - PEP C3 H5 O6 P C=C(C(=O)O....
19 2ONE - PEP C3 H5 O6 P C=C(C(=O)O....
20 2XH7 - 2PG C3 H7 O7 P C([C@H](C(....
21 2XH0 - PEP C3 H5 O6 P C=C(C(=O)O....
22 2XGZ - PEP C3 H5 O6 P C=C(C(=O)O....
23 7ENL - 2PG C3 H7 O7 P C([C@H](C(....
24 1P43 - 2PG C3 H7 O7 P C([C@H](C(....
25 4A3R Ki = 5 mM CIT C6 H8 O7 C(C(=O)O)C....
26 5BOE - PEP C3 H5 O6 P C=C(C(=O)O....
27 3QTP - 2PG C3 H7 O7 P C([C@H](C(....
28 2PTZ - PAH C2 H6 N O5 P C(C(=O)NO)....
29 2PU1 - FSG C2 H5 F N O5 P [C@H](C(=O....
30 2PTY - PEP C3 H5 O6 P C=C(C(=O)O....
31 2PU0 - PAH C2 H6 N O5 P C(C(=O)NO)....
32 1PDZ Ki = 0.2 mM PGA C2 H5 O6 P C(C(=O)O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2PG; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 2PG 1 1
2 PEZ 0.642857 0.8
3 DG2 0.5625 0.939394
4 0V5 0.482759 0.705882
5 PEQ 0.482759 0.705882
6 G2H 0.481481 0.882353
7 XSP 0.451613 0.757576
8 036 0.439024 0.810811
9 035 0.439024 0.810811
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EBG; Ligand: PAH; Similar sites found with APoc: 86
This union binding pocket(no: 1) in the query (biounit: 1ebg.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1O68 KIV 1.45455
2 4CP8 MLI 1.6055
3 2PCU ASP 1.63934
4 2HJR CIT 1.82927
5 3FIU POP 2.00803
6 5K4W THR 2.18069
7 3E4O SIN 2.29508
8 3A4M ADP 2.30769
9 3DER ALA LYS 2.31884
10 2AF6 BRU 2.32558
11 2Q3M MLA 2.52294
12 5NM7 GLY 2.63158
13 5ZI9 FLC 2.69231
14 2GKS ADP 2.75229
15 1DCP HBI 2.88462
16 2AWN ADP 2.88714
17 4QM7 GTP 2.92398
18 3QDK QDK 2.98165
19 3MMH SME 2.99401
20 5N0O SAM 3.01508
21 2Y91 98J 3.01887
22 4XFR CIT 3.0445
23 1JJ7 ADP 3.07692
24 1KKR 2AS 3.21101
25 4IP7 FLC 3.21101
26 5C79 PBU 3.33333
27 1B0U ATP 3.43511
28 2IDO TMP 3.61446
29 1RJ9 GCP 3.66667
30 5WJ6 B4A 3.66972
31 1Y9G FRU 4.58716
32 1RRC ADP 4.65116
33 2PT9 S4M 4.6729
34 1M7G AV2 4.73934
35 4RDL FUC GAL NDG FUC 4.87013
36 2PZE ATP 5.04587
37 3GE7 AFQ 5.18135
38 3WMX THR 5.27523
39 2I7C AAT 5.30035
40 1WQ1 AF3 5.42169
41 2R0H CTO 5.4878
42 5Y1G AKB 5.4878
43 5C8W PCG 5.59441
44 4A05 CBI 5.76923
45 1WDI CIT 5.7971
46 5KJZ PCG 6
47 4U00 ADP 6.14754
48 4OFG PCG 6.25
49 3DG6 MUC 6.26703
50 4G9N NGA 6.29371
51 5ZQS XYP 6.65138
52 2OFW ADX 6.73077
53 1YQT ADP 6.88073
54 5YV5 ADP 6.88073
55 4KCT PYR 7.33945
56 2J5V PCA 7.35695
57 1M3U KPL 7.57576
58 5V6F MAN BMA MAN 7.97101
59 3UIE ANP 8
60 2OG2 MLI 8.07799
61 1UPR 4IP 8.13008
62 4YDS ATP 8.33333
63 3SHR CMP 8.3612
64 4DOO DAO 8.78049
65 1G6H ADP 8.94942
66 1JQ3 AAT 9.12162
67 4WZA ACP 9.42029
68 4WZA ADP 9.42029
69 3B9Q MLI 9.60265
70 4PPF FLC 9.71429
71 1TKK ALA GLU 10.1093
72 2P8B NSK 10.2981
73 2D2F ADP 10.4
74 1UNQ 4IP 10.4
75 1R6W 164 10.559
76 2I5F 5IP 11.0092
77 2V2G BEZ 11.1588
78 3IP8 B85 11.6935
79 2CBZ ATP 11.8143
80 4RGA 3PV 12.156
81 3ANY 2A3 12.5475
82 1SJD NPG 13.0435
83 1GXU 2HP 13.1868
84 1TAD ALF 14.1975
85 1TAD GDP 14.1975
86 3R1Z ALA DGL 24.8021
Pocket No.: 2; Query (leader) PDB : 1EBG; Ligand: PAH; Similar sites found with APoc: 44
This union binding pocket(no: 2) in the query (biounit: 1ebg.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZJ1 ARJ 1.14679
2 2ZJ1 NAD 1.14679
3 3BY9 SIN 1.53846
4 1W31 SHO 1.75439
5 3EZ2 ADP 1.75879
6 1RP0 AHZ 2.11268
7 5UI2 SUC 2.2082
8 5GWE GWM 2.46914
9 4D1J DGJ 2.52294
10 5L2R MLA 2.75229
11 3RC3 ANP 2.75229
12 1PX8 XYP 2.75229
13 3F3E LEU 2.75229
14 5YSQ INS 2.7972
15 3ZNN FAD 3.21101
16 3ZNN 4WL 3.21101
17 4A01 2PN 3.21101
18 4XFM THE 3.66972
19 1P72 THM 3.89222
20 5M67 NAD 4.12844
21 5M67 3D1 4.12844
22 4Z7X 3CX 4.20168
23 4J7U NAP 4.51389
24 4J7U YTZ 4.51389
25 6CCU PRO HIS ARG VAL 4.83871
26 3T0W DIW 4.87805
27 5ZRR 9J3 4.90566
28 4CD6 IFM BMA 5
29 4OUJ LBT 5.21173
30 6AZQ C5J 5.34351
31 5JBX MLI 5.36398
32 1YQC GLV 5.88235
33 2I8T GDD 5.98802
34 5YLF BGC 6.28743
35 5E5U MLI 6.43939
36 5G3L SIA 7.07071
37 5SXS NIZ 7.11009
38 5BV6 35G 9.21053
39 4R38 RBF 9.28571
40 4P83 U5P 9.34066
41 5L3R GCP 9.89761
42 2GAG FOA 11.4286
43 2GAG FAD 11.4286
44 1ZUI SKM 13.0952
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