Receptor
PDB id Resolution Class Description Source Keywords
2AL1 1.5 Å EC: 4.2.1.11 CRYSTAL STRUCTURE ANALYSIS OF ENOLASE MG SUBUNIT COMPLEX AT PH 8.0 SACCHAROMYCES CEREVISIAE BETA BARREL LYASE
Ref.: STRUCTURE AND CATALYTIC PROPERTIES OF AN ENGINEERED HETERODIMER OF ENOLASE COMPOSED OF ONE ACTIVE AND ONE INACTIVE SUBUNIT J.MOL.BIOL. V. 355 422 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2PG A:441;
Valid;
none;
submit data
186.057 C3 H7 O7 P C([C@...
CL B:950;
Invalid;
none;
submit data
35.453 Cl [Cl-]
K B:960;
B:961;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
MG A:438;
A:439;
B:438;
B:439;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
PEP A:440;
B:440;
Valid;
Valid;
none;
none;
submit data
168.042 C3 H5 O6 P C=C(C...
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
Ligand no: 2; Ligand: PEP; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PEP 1 1
2 UVW 0.44 0.709677
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EBG; Ligand: PAH; Similar sites found: 71
This union binding pocket(no: 1) in the query (biounit: 1ebg.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1O68 KIV 0.01773 0.40819 1.45455
2 4CP8 MLI 0.02339 0.40396 1.6055
3 2PCU ASP 0.007368 0.42282 1.63934
4 1NOW IFG 0.02701 0.40029 1.83486
5 5JDA AMP 0.008469 0.43054 1.94986
6 3FIU POP 0.01771 0.40838 2.00803
7 4O48 ASP 0.02025 0.40758 2.06422
8 3E4O SIN 0.01202 0.41792 2.29508
9 3DER ALA LYS 0.003223 0.40847 2.31884
10 2AF6 BRU 0.02428 0.40368 2.32558
11 2Q3M MLA 0.026 0.40477 2.52294
12 2PS1 ORO 0.01445 0.40828 2.65487
13 2AWN ADP 0.007996 0.43169 2.88714
14 4QM7 GTP 0.01341 0.40569 2.92398
15 3QDK QDK 0.004167 0.44263 2.98165
16 2Y91 98J 0.02861 0.40965 3.01887
17 1JJ7 ADP 0.02048 0.40805 3.07692
18 1KKR 2AS 0.003249 0.44752 3.21101
19 4IP7 FLC 0.01749 0.4085 3.21101
20 5C79 PBU 0.006069 0.43389 3.33333
21 2IDO TMP 0.02303 0.40249 3.61446
22 1P72 THM 0.01809 0.40775 3.89222
23 1FAO 4IP 0.01862 0.4071 3.96825
24 1OIJ AKG 0.01318 0.41624 3.98671
25 3N2O AG2 0.02215 0.4048 4.12844
26 1Y9G FRU 0.02298 0.40242 4.58716
27 1RRC ADP 0.02564 0.40472 4.65116
28 1M7G AV2 0.01297 0.41063 4.73934
29 3OZG SSI 0.008449 0.40354 4.8
30 5BRP PNG 0.0233 0.40423 4.81651
31 4RDL FUC GAL NDG FUC 0.02319 0.40436 4.87013
32 2PZE ATP 0.01688 0.40903 5.04587
33 3WMX THR 0.009507 0.42385 5.27523
34 1WQ1 AF3 0.02792 0.40131 5.42169
35 3MBI HSX 0.006164 0.42666 5.57491
36 1WDI CIT 0.0163 0.41182 5.7971
37 4OFG PCG 0.007104 0.41478 6.25
38 3DG6 MUC 0.003664 0.42398 6.26703
39 4G9N NGA 0.01852 0.40322 6.29371
40 4J6O CIT 0.0247 0.40081 6.43939
41 2OFW ADX 0.01626 0.40688 6.73077
42 2WDQ TEO 0.02386 0.40158 6.95652
43 4KCT PYR 0.02061 0.4006 7.33945
44 2J5V PCA 0.009345 0.42786 7.35695
45 2BO9 VAL 0.00755 0.42712 7.79817
46 3UIE ANP 0.005099 0.41738 8
47 2OG2 MLI 0.002988 0.44439 8.07799
48 1UPR 4IP 0.005617 0.42369 8.13008
49 4YDS ATP 0.02237 0.40301 8.33333
50 3SHR CMP 0.008152 0.41617 8.3612
51 3DGB MUC 0.002874 0.43329 8.90052
52 1G6H ADP 0.02192 0.40636 8.94942
53 4P83 U5P 0.003153 0.43609 9.34066
54 3B9Q MLI 0.00844 0.42527 9.60265
55 4PPF FLC 0.009684 0.42817 9.71429
56 1TKK ALA GLU 0.002055 0.42699 10.1093
57 2JBH 5GP 0.01257 0.41129 10.2222
58 3PNA CMP 0.004713 0.43244 10.3896
59 2D2F ADP 0.0161 0.41987 10.4
60 1UNQ 4IP 0.0218 0.40517 10.4
61 1R6W 164 0.0002716 0.44942 10.559
62 2V2G BEZ 0.02555 0.40277 11.1588
63 1LES GLC FRU 0.01928 0.40978 11.6022
64 3IP8 B85 0.007968 0.41665 11.6935
65 2CBZ ATP 0.02887 0.40167 11.8143
66 1ZN7 ADE 0.01027 0.41131 12.2222
67 1ZN7 HSX 0.01027 0.41131 12.2222
68 3ANY 2A3 0.01544 0.40998 12.5475
69 1GXU 2HP 0.02022 0.42153 13.1868
70 2WEL K88 0.01938 0.40783 14.6667
71 3R1Z ALA DGL 0.0008201 0.45384 24.8021
Pocket No.: 2; Query (leader) PDB : 1EBG; Ligand: PAH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1ebg.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback