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Receptor
PDB id Resolution Class Description Source Keywords
4ZCW 1.99 Å EC: 4.2.1.11 STRUCTURE OF HUMAN ENOLASE 2 IN COMPLEX WITH SF2312 HOMO SAPIENS ENOLASE GAMMA GLYCOLYSIS NEURON SPECIFIC ENOLASE INHIBITOLYASE INHIBITOR COMPLEX
Ref.: SF2312 IS A NATURAL PHOSPHONATE INHIBITOR OF ENOLAS NAT.CHEM.BIOL. V. 12 1053 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4NG B:501;
A:501;
Valid;
Valid;
none;
none;
ic50 = 30 nM
197.083 C4 H8 N O6 P C1[C@...
MG A:502;
A:503;
B:502;
B:503;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
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
4ZCW 1.99 Å EC: 4.2.1.11 STRUCTURE OF HUMAN ENOLASE 2 IN COMPLEX WITH SF2312 HOMO SAPIENS ENOLASE GAMMA GLYCOLYSIS NEURON SPECIFIC ENOLASE INHIBITOLYASE INHIBITOR COMPLEX
Ref.: SF2312 IS A NATURAL PHOSPHONATE INHIBITOR OF ENOLAS NAT.CHEM.BIOL. V. 12 1053 2016
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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....
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: 4NG; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4NG 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZCW; Ligand: 4NG; Similar sites found with APoc: 108
This union binding pocket(no: 1) in the query (biounit: 4zcw.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2I5F 5IP None
2 4IP7 FLC 1.36364
3 1WDI CIT 1.44928
4 5XFV FMN 1.49701
5 4AG5 ADP 1.53061
6 1R6W 164 1.5528
7 3T0W DIW 1.62602
8 4PPF FLC 1.71429
9 3ZDS OMD 1.84758
10 3ZDS HMQ 1.84758
11 3ZDS M8O 1.84758
12 2CJF RP4 1.91083
13 5U5G 7VD 2.0339
14 1P72 THM 2.09581
15 2AWN ADP 2.09974
16 2Q0L FAD 2.2508
17 3QDK QDK 2.27273
18 3R7F CP 2.30263
19 1FHX 4IP 2.32558
20 1G6H ADP 2.33463
21 3WGT FAD 2.59366
22 5JBX MLI 2.68199
23 4V03 ADP 2.72374
24 2E4G TRP 2.72727
25 1C0I BE2 2.75482
26 1C0I FAD 2.75482
27 2OFW ADX 2.88462
28 5ZRR 9J3 3.01887
29 1JJE BYS 3.15315
30 1O68 KIV 3.27273
31 4AVB CMP 3.3033
32 5K4W THR 3.42679
33 4XFR CIT 3.51288
34 3DG6 MUC 3.54223
35 3IP8 B85 3.62903
36 2Y88 2ER 3.68852
37 3ZNN FAD 3.7464
38 3ZNN 4WL 3.7464
39 2CBZ ATP 3.79747
40 5WKC FAD 3.86364
41 3GE7 AFQ 3.88601
42 2D2F ADP 4
43 3FIU POP 4.01606
44 4WZ6 ATP 4.13793
45 4OFG PCG 4.16667
46 3NB0 G6P 4.31818
47 4A05 CBI 4.3956
48 3WMX THR 4.46927
49 2X7I CIT 4.54545
50 4QM7 GTP 4.67836
51 1ML4 PAL 4.87013
52 2PCU ASP 4.91803
53 4KCT PYR 5
54 5UI2 SUC 5.04732
55 1RRC ADP 5.31561
56 5C79 PBU 5.33333
57 1U29 I3P 5.42636
58 4H8N NDP 5.48387
59 3UIE ANP 5.5
60 4HZ0 1AV 5.6338
61 1RJ9 GCP 5.66667
62 1DNP MHF 5.68182
63 1E2K TMC 5.74018
64 3BY9 SIN 5.76923
65 5ZI9 FLC 5.76923
66 2Q3M MLA 5.82822
67 5FII PHE 5.88235
68 2GKS ADP 5.90909
69 4YDS ATP 6.14035
70 2J5V PCA 6.26703
71 1KKR 2AS 6.36364
72 6CCU PRO HIS ARG VAL 6.45161
73 1UPR 4IP 6.50407
74 5BV6 35G 6.57895
75 1GXU 2HP 6.59341
76 6AMI TRP 6.81818
77 4GLW NMN 6.88525
78 3A4M ADP 6.92308
79 5NM7 GLY 7.14286
80 1W31 SHO 7.89474
81 4JZB P2H 8.01105
82 3DER ALA LYS 8.11594
83 4P83 U5P 8.24176
84 3ANY 2A3 8.36502
85 4WZA ACP 8.63636
86 4WZA ADP 8.63636
87 5XL4 SIA 9.09091
88 3SHR CMP 9.36455
89 5YSQ INS 9.44056
90 5Y1G AKB 9.45122
91 5Y1G NAD 9.45122
92 1B0U ATP 9.54198
93 2GAG FOA 9.62963
94 1UNQ 4IP 10.4
95 5C8W PCG 10.4895
96 1TKK ALA GLU 10.6557
97 2OG2 MLI 11.1421
98 1JJ7 ADP 11.1538
99 1G8S MET 11.3043
100 4RDL FUC GAL NDG FUC 11.6883
101 5KJZ PCG 12
102 3B9Q MLI 13.245
103 3R1Z ALA DGL 13.6364
104 1SJD NPG 14.1304
105 2PZE ATP 14.4105
106 4G9N NGA 14.6853
107 2P8B NSK 18.1572
108 4AUT FAD 20.2273
Pocket No.: 2; Query (leader) PDB : 4ZCW; Ligand: 4NG; Similar sites found with APoc: 40
This union binding pocket(no: 2) in the query (biounit: 4zcw.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6MJF SAH 1.5544
2 5JDA AMP 1.67131
3 3ZDS HQ9 1.84758
4 5ZXD ATP 2.38095
5 4BFW ZVW 2.51572
6 6GEW SAH 2.68293
7 6GEW SFG 2.68293
8 1NE6 SP1 2.82686
9 3ZS7 ATP 3.33333
10 2I8T GDD 3.59281
11 2HJR CIT 3.65854
12 3RC3 ANP 3.86364
13 1OVD FMN 4.18006
14 1OVD ORO 4.18006
15 2XMY CDK 4.36242
16 1U7Z PMT 4.42478
17 1JQ3 AAT 4.72973
18 4WUJ FMN 4.7619
19 3C3N FMN 5.12821
20 3QP8 HL0 5.43478
21 5X20 NAD 5.44872
22 1CS4 GSP 5.66038
23 3A4V PYR 5.67823
24 6G28 AR6 5.72207
25 4JB1 NAP 5.88235
26 2HSA FMN 5.97015
27 2W5P CL8 6.04027
28 5XGX DAS DLY 6.58228
29 6AM8 PLT 6.81818
30 2O07 SPD 7.23684
31 2O07 MTA 7.23684
32 4ITM ATP 7.30159
33 1GOJ ADP 7.88732
34 4L9Z COA 8.25959
35 4MUV PCG 8.4507
36 1J0D 5PA 8.5044
37 4U00 ADP 11.4754
38 1RM6 PCD 11.8012
39 4R38 RBF 12.1429
40 3GLC R5P 12.2034
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