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Receptor
PDB id Resolution Class Description Source Keywords
4C1K 2.15 Å EC: 2.5.1.54 CRYSTAL STRUCTURE OF PYROCOCCUS FURIOSUS 3-DEOXY-D-ARABINO- HEPTULOSONATE 7-PHOSPHATE SYNTHASE PYROCOCCUS FURIOSUS TRANSFERASE SHIKIMATE PATHWAY
Ref.: DESTABILIZATION OF THE HOMOTETRAMERIC ASSEMBLY OF 3-DEOXY-D-ARABINO-HEPTULOSONATE 7-PHOSPHATE SYNTHAS THE HYPERTHERMOPHILE PYROCOCCUS FURIOSUS ENHANCES E ACTIVITY J.MOL.BIOL. V. 426 656 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD F:1265;
B:1264;
A:1265;
C:1265;
D:1265;
E:1266;
Part of Protein;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
PEP F:1264;
E:1264;
D:1264;
C:1263;
B:1263;
A:1264;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
168.042 C3 H5 O6 P C=C(C...
CL F:1263;
E:1263;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
CO3 A:1263;
B:1265;
C:1264;
D:1263;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
60.009 C O3 C(=O)...
2PE E:1265;
Invalid;
none;
submit data
414.488 C18 H38 O10 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4C1K 2.15 Å EC: 2.5.1.54 CRYSTAL STRUCTURE OF PYROCOCCUS FURIOSUS 3-DEOXY-D-ARABINO- HEPTULOSONATE 7-PHOSPHATE SYNTHASE PYROCOCCUS FURIOSUS TRANSFERASE SHIKIMATE PATHWAY
Ref.: DESTABILIZATION OF THE HOMOTETRAMERIC ASSEMBLY OF 3-DEOXY-D-ARABINO-HEPTULOSONATE 7-PHOSPHATE SYNTHAS THE HYPERTHERMOPHILE PYROCOCCUS FURIOSUS ENHANCES E ACTIVITY J.MOL.BIOL. V. 426 656 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1ZCO - PEP C3 H5 O6 P C=C(C(=O)O....
2 4C1K - 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 6 families.
1 1ZCO - PEP C3 H5 O6 P C=C(C(=O)O....
2 4C1K - PEP C3 H5 O6 P C=C(C(=O)O....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1RZM - E4P C4 H9 O7 P C([C@H]([C....
2 1ZCO - PEP C3 H5 O6 P C=C(C(=O)O....
3 4C1K - PEP C3 H5 O6 P C=C(C(=O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; 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 : 4C1K; Ligand: PEP; Similar sites found with APoc: 113
This union binding pocket(no: 1) in the query (biounit: 4c1k.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1O68 KIV None
2 3C2O NTM 1.52672
3 1NZY BCA 1.52672
4 1AL8 DHP 1.52672
5 2F2H XTG 1.52672
6 1P4A PCP 1.52672
7 5BNS 4VM 1.9084
8 1W6O LAT 2.23881
9 1CTU ZEB 2.29008
10 5BQS 4VN 2.29008
11 4A0S NAP 2.29008
12 2Q3O FMN 2.29008
13 1K97 CIR 2.29008
14 1K97 ASP 2.29008
15 4DI8 0GY 2.29008
16 4DI8 0GZ 2.29008
17 2I6A 5I5 2.29008
18 4B1L FRU 2.42424
19 1PR9 NAP 2.45902
20 4A3U FMN 2.67176
21 4QNW FMN 2.67176
22 2C9E PID 2.67176
23 2GJN FMN 3.05344
24 2GJN NIS 3.05344
25 3UES DFU 3.05344
26 5VOP C2F 3.05344
27 4D52 GXL 3.05344
28 1FC4 AKB PLP 3.05344
29 2HGS ADP 3.05344
30 5OJI NAP 3.07692
31 2TPS TPS 3.0837
32 1BZY IMU 3.22581
33 3GUZ PAF 3.40909
34 3FPF TNA 3.43511
35 2ABS ACP 3.43511
36 1SZ0 M6P 3.43511
37 3FPF MTA 3.43511
38 2J62 GSZ 3.43511
39 4KXQ APR 3.43511
40 1OFD FMN 3.81679
41 5OCS FMN 3.81679
42 5XGX DAS DLY 3.81679
43 3WGC PLG 3.81679
44 1NVM OXL 4.19847
45 5DEP UD1 4.26357
46 1VYP TNF 4.58015
47 5ZZ6 ADP 4.80769
48 5ZZ6 NAD 4.80769
49 6GN6 GLC 4.96183
50 4FC7 NAP 4.96183
51 4FC7 COA 4.96183
52 5IWQ PLP 4.96183
53 2WLG SOP 5.11628
54 1MDC PLM 5.30303
55 2OBF F83 5.34351
56 2OBF SAH 5.34351
57 3H22 B53 5.34351
58 1PVN MZP 5.34351
59 1KBJ FMN 5.34351
60 3KRU FMN 5.72519
61 1YKD CMP 5.72519
62 2XIB DFU 6.10687
63 3HAZ NAD 6.10687
64 4M5P FMN 6.10687
65 6DVH FMN 6.10687
66 2Z6I FMN 6.48855
67 3BEJ MUF 6.72269
68 3OKI OKI 6.86695
69 6MVU K4V 6.87023
70 4JN6 OXL 6.87023
71 5T2U NAP 6.87023
72 1M5W DXP 6.99588
73 4I9A NCN 7.25191
74 2BJK NAD 7.25191
75 1AJ0 PH2 7.63359
76 1AJ0 SAN 7.63359
77 4CQM NAP 7.66284
78 1Z41 FMN 8.01527
79 1Z44 FMN 8.01527
80 1Z48 FMN 8.01527
81 4A0M NAD 8.77863
82 3LDW ZOL 8.77863
83 3LDW IPE 8.77863
84 1ICP FMN 8.77863
85 1TKK ALA GLU 9.16031
86 4IV9 FAD 9.54198
87 3DER ALA LYS 9.92366
88 2ZX7 ZX7 10.687
89 5W3K 9TY 11.0687
90 2D0V PQQ 11.1111
91 4RHP PEF 11.4894
92 1F8Y 5MD 12.1019
93 1IY8 NAD 12.5954
94 5BO9 SIA GAL NGS 12.9771
95 1GTE IUR 13.3588
96 1GTE FMN 13.3588
97 1VQ2 DDN 13.9896
98 6G9I CXX 14.881
99 2WQP WQP 14.8855
100 5TVF PUT 16.4706
101 1M3U KPL 16.7939
102 3AIH BMA MAN MAN 18.5484
103 1LRW PQQ 21.6867
104 1G72 PQQ 23.1884
105 5K8B PDG 23.2824
106 5CKS 52L 24.4275
107 4XQM MAN 24.4681
108 1OF8 PEP 33.2061
109 1OF8 G3P 33.2061
110 4Z1D PEP 47.7099
111 2NX1 PEP 48.0916
112 2NX1 RP5 48.0916
113 3FYP PEP 49.6183
Pocket No.: 2; Query (leader) PDB : 4C1K; Ligand: PEP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4c1k.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4C1K; Ligand: PEP; Similar sites found with APoc: 26
This union binding pocket(no: 3) in the query (biounit: 4c1k.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3E85 BSU 1.89873
2 4B1M FRU FRU 2.16216
3 3PVW QRX 2.7027
4 4EO3 FMN 3.43511
5 4E93 GUI 3.43511
6 4RHY 3QG 3.48259
7 1EWF PC1 3.81679
8 1KBI FMN 3.81679
9 1GEE NAD 3.83142
10 5XLY C2E 4.51128
11 4GNC ASO 5.34351
12 3ATY FMN 5.72519
13 1OJ4 ANP 5.72519
14 1GQG DCD 5.72519
15 1NYW DAU 6.09137
16 5MDH MAK 6.10687
17 3GZ8 APR 6.17284
18 4LZJ 22H 6.87023
19 5EXW 7DT 6.87023
20 6A63 LAT 7.24638
21 5YSS NAD 7.8125
22 2RGO FAD 8.01527
23 3FQ8 PMP 8.01527
24 5X1M DHB 9.54198
25 5ABH YWN 12.5954
26 4S3F 43W 15.6489
Pocket No.: 4; Query (leader) PDB : 4C1K; Ligand: PEP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4c1k.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4C1K; Ligand: PEP; Similar sites found with APoc: 19
This union binding pocket(no: 5) in the query (biounit: 4c1k.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3D3W NAP 2.45902
2 1AOE NDP 3.125
3 1AOE GW3 3.125
4 5UR1 YY9 3.43511
5 5VC5 96M 3.43511
6 2EWM NAD 3.61446
7 2DTX BMA 3.81679
8 5IKH 6BW 4.58015
9 1VYP FMN 4.58015
10 1MJH ATP 4.93827
11 6AM8 PLT 5.72519
12 2DKN NAI 6.66667
13 4HWS 1B3 7.25191
14 3WUD GLC GAL 8.82353
15 1WA5 GTP 9.16031
16 3HGM ATP 9.52381
17 2Q2V NAD 12.549
18 1V8B NAD 15.2672
19 5TVM PUT 16.4706
Pocket No.: 6; Query (leader) PDB : 4C1K; Ligand: PEP; Similar sites found with APoc: 24
This union binding pocket(no: 6) in the query (biounit: 4c1k.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2EB5 OXL 1.52672
2 2WR9 MAN MAN 2.34375
3 5GWT NAD 2.67176
4 6HOY AR6 3.05344
5 6HOY TSN 3.05344
6 5OJI ISN 3.07692
7 3W9Z FMN 3.43511
8 4USF 6UI 3.43511
9 3ZG6 APR 3.81679
10 1EDO NAP 4.09836
11 3DG6 MUC 4.19847
12 4O1F THG 4.19847
13 1YP4 ADP 4.19847
14 1QM5 PLP 4.96183
15 4CW5 FMN 5.34351
16 4RLT FSE 5.6962
17 2VBA P4T 5.72519
18 3QV1 NAD 6.09756
19 2Z6J FMN 6.48855
20 1I7L ATP 6.87023
21 2G50 PYR 7.63359
22 1W8D NAP 9.16031
23 1W73 NAP 9.16031
24 1W6S PQQ 21.6216
Pocket No.: 7; Query (leader) PDB : 4C1K; Ligand: PEP; Similar sites found with APoc: 7
This union binding pocket(no: 7) in the query (biounit: 4c1k.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2E7F C2F 2.67176
2 6BR7 BEF 3.00752
3 1WPY BTN 3.82979
4 3FGZ BEF 3.90625
5 6F6D AKG 4.96183
6 4A7W GTP 6.66667
7 5WUW NAP 9.05923
Pocket No.: 8; Query (leader) PDB : 4C1K; Ligand: PEP; Similar sites found with APoc: 8
This union binding pocket(no: 8) in the query (biounit: 4c1k.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZK4 AC0 0.796813
2 1ZK4 NAP 0.796813
3 3OTX AP5 3.81679
4 4EAY CS2 4.19847
5 3LF0 ATP 4.38596
6 5A5W GUO 4.74308
7 1OW4 2AN 8.52713
8 5W3K NDP 11.0687
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