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Receptor
PDB id Resolution Class Description Source Keywords
3QTP 1.9 Å EC: 4.2.1.11 CRYSTAL STRUCTURE ANALYSIS OF ENTAMOEBA HISTOLYTICA ENOLASE ENTAMOEBA HISTOLYTICA GLYCOLYSIS ENOLASE LYASE
Ref.: STRUCTURE ANALYSIS OF ENTAMOEBA HISTOLYTICA ENOLASE ACTA CRYSTALLOGR.,SECT.D V. 67 619 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2PG A:437;
B:437;
Valid;
Valid;
none;
none;
submit data
186.057 C3 H7 O7 P C([C@...
MG A:441;
B:441;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
SO4 A:438;
A:439;
A:440;
B:438;
B:439;
B:440;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QTP 1.9 Å EC: 4.2.1.11 CRYSTAL STRUCTURE ANALYSIS OF ENTAMOEBA HISTOLYTICA ENOLASE ENTAMOEBA HISTOLYTICA GLYCOLYSIS ENOLASE LYASE
Ref.: STRUCTURE ANALYSIS OF ENTAMOEBA HISTOLYTICA ENOLASE ACTA CRYSTALLOGR.,SECT.D V. 67 619 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3QTP - 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 : 3QTP; Ligand: 2PG; Similar sites found with APoc: 75
This union binding pocket(no: 1) in the query (biounit: 3qtp.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 6AR9 3L4 1.83824
2 2G50 PYR 2.04082
3 1J0D 5PA 2.05279
4 1AFS NAP 2.16718
5 4JDR FAD 2.26757
6 6G5Q EMZ 2.26757
7 4A8T PAO 2.35988
8 3OZG SSI 2.4
9 3NB0 G6P 2.49433
10 4D9M 0JO 2.51256
11 4MIG G3F 2.72109
12 6APV 3L4 2.77778
13 1PK8 ATP 2.8436
14 3O3R NAP 2.8481
15 5WKC FAD 2.94785
16 1SJD NPG 2.98913
17 1V7C HEY 3.1339
18 2Q0L FAD 3.21543
19 1ML4 PAL 3.24675
20 4IPH 1FJ 3.25203
21 3DG6 MUC 3.26975
22 4ZM4 P3B 3.40136
23 1R6W 164 3.41615
24 3U2U UDP 3.42205
25 2JBH 5GP 3.55556
26 2Q7V FAD 3.69231
27 2J4D FAD 3.85488
28 1KKR 2AS 3.87409
29 2P8B NSK 4.06504
30 1E6E FAD 4.08163
31 3MBI HSX 4.18118
32 2EV9 NAP 4.18251
33 2EV9 SKM 4.18251
34 1P1M MET 4.18719
35 4D9C PMP 4.38596
36 1LBF 137 4.45344
37 3WQQ IB3 4.53515
38 3WQQ NDP 4.53515
39 2BP1 NDP 4.72222
40 5XGX DAS DLY 4.81013
41 3DER ALA LYS 4.92754
42 2C91 NAP 5.02959
43 1P19 IMP 5.42986
44 1RM6 PCD 5.59006
45 3T50 FMN 6.25
46 1LYX PGA 6.45161
47 2NX1 PEP 6.74157
48 2NX1 RP5 6.74157
49 1QFT HSM 6.85714
50 5X9D 80F 6.90789
51 1AL8 FMN 6.96379
52 5Y1G AKB 7.0122
53 5Y1G NAD 7.0122
54 2CUL FAD 7.32759
55 1BZY IMU 7.37327
56 5BRP PNG 7.48299
57 3RG9 NDP 7.5
58 5K4W THR 8.72274
59 1QK3 5GP 9.01288
60 1TKK ALA GLU 9.01639
61 3DGB MUC 9.42408
62 1PZM 5GP 9.47867
63 1RP0 AHZ 9.85915
64 4CPA GLY 10.5263
65 2C94 TSF 10.625
66 4RHY 3QG 10.9453
67 3ACC 5GP 11.0497
68 1H2T GDP 7MG 11.5385
69 3R1Z ALA DGL 12.1372
70 1D09 PAL 13.0719
71 1HGX 5GP 13.1148
72 5A5W GUO 15.0198
73 3VPB ADP 16.0714
74 2PS1 PRP 19.0265
75 4NJS G08 28.2828
Pocket No.: 2; Query (leader) PDB : 3QTP; Ligand: 2PG; Similar sites found with APoc: 90
This union binding pocket(no: 2) in the query (biounit: 3qtp.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1FH8 XYP XIF 0.961538
2 2RG0 CTT 1.39535
3 1QM5 PLP 1.5873
4 3T0W DIW 1.62602
5 4O9C COA 1.78117
6 4B0T ADP 1.81406
7 2VBF TPP 1.81406
8 3EYA TDP 1.81406
9 6AIX A3P 1.85185
10 2QV6 GTP 1.86567
11 2WKV COA 2.04082
12 2H21 SAM 2.04545
13 2UYT LRH 2.26757
14 2UYT ADP 2.26757
15 3VZS CAA 2.33463
16 5T79 NDP 2.40964
17 5GVL GI8 2.49433
18 5GVL PLG 2.49433
19 1QNF FAD 2.49433
20 5QIN J2V 2.53165
21 2FGL XYS XYS XYS 2.54237
22 4HKP TKW 2.5641
23 6HOY TSN 2.64901
24 1ME8 RVP 2.72109
25 1U3D FAD 2.72109
26 3G5S FAD 2.72109
27 3VNM SDD 2.73038
28 2IBY COA 2.78481
29 1VR0 3SL 2.83401
30 5ZGI SIN 2.89256
31 2BVL UDP 2.94785
32 2BVL GLC 2.94785
33 4R84 CSF 2.94785
34 4Z87 5GP 2.94785
35 1J3I NDP 3.04878
36 5FA8 SAM 3.10559
37 2IV2 MGD 3.1746
38 2NYA MGD 3.1746
39 2BW7 ECS 3.19635
40 2BW7 APC 3.19635
41 4WXG 2BO 3.27103
42 2P1C GG3 3.33333
43 2PT9 S4M 3.73832
44 2PT9 2MH 3.73832
45 4OTH DRN 3.81232
46 3HL4 CDC 3.81356
47 3I3X U22 3.861
48 6CEP NAD 3.89222
49 4WP9 ZDA 3.9548
50 2B8T THM 4.03587
51 1V08 NTZ 4.08163
52 4DEC UDP 4.36047
53 4DEC 3PG 4.36047
54 1KBI FMN 4.53515
55 1KBI PYR 4.53515
56 1M0W ANP 4.53515
57 1H0H MGD 4.6729
58 4C5N ACP 4.71014
59 4UAL 3FV 4.77327
60 5LRT ADP 4.98866
61 2Y0E UGA 4.98866
62 4JJJ CE6 4.98866
63 1T36 ADP 5.2356
64 2OL1 UMP 5.44218
65 2WLG SOP 5.5814
66 1EU1 MGD 5.66893
67 4IAE 1DX 5.82011
68 1QPR PPC 5.98592
69 5O2D 9HH 6.5
70 2IHK CSF 6.51629
71 1R87 XYP XYP XYP 6.59631
72 4CMI M4V 6.94444
73 4G9N NGA 6.99301
74 4NBU CAA 7.2
75 3GZ8 APR 7.40741
76 2VZ0 NAP 7.46269
77 2VZ0 D64 7.46269
78 4KBY C2E 7.72947
79 4BG1 OGA 8.01034
80 4BG1 IVL 8.01034
81 2QIA U20 8.01527
82 4P86 5GP 8.74317
83 1U7Z PMT 8.84956
84 3D78 NBB 9.2437
85 2ORV 4TA 9.40171
86 5D4Y BXP 9.85915
87 5OJI ISN 11.1538
88 5OJI NAP 11.1538
89 1W4R TTP 11.2821
90 4WVO 3UZ 18.232
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