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Receptor
PDB id Resolution Class Description Source Keywords
3MI3 2.38 Å EC: 2.3.3.14 HOMOCITRATE SYNTHASE LYS4 BOUND TO LYSINE SCHIZOSACCHAROMYCES POMBE TIM BARREL METALLOPROTEIN TRANSFERASE CLAISEN CONDENSATIOACID BIOSYNTHESIS LYSINE BIOSYNTHESIS
Ref.: STRUCTURAL BASIS FOR L-LYSINE FEEDBACK INHIBITION O HOMOCITRATE SYNTHASE J.BIOL.CHEM. V. 285 10446 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LYS A:1000;
B:1000;
Valid;
Valid;
none;
none;
Ki = 3.56 uM
147.195 C6 H15 N2 O2 C(CC[...
NA A:501;
B:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
ZN A:500;
B:500;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3MI3 2.38 Å EC: 2.3.3.14 HOMOCITRATE SYNTHASE LYS4 BOUND TO LYSINE SCHIZOSACCHAROMYCES POMBE TIM BARREL METALLOPROTEIN TRANSFERASE CLAISEN CONDENSATIOACID BIOSYNTHESIS LYSINE BIOSYNTHESIS
Ref.: STRUCTURAL BASIS FOR L-LYSINE FEEDBACK INHIBITION O HOMOCITRATE SYNTHASE J.BIOL.CHEM. V. 285 10446 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3MI3 Ki = 3.56 uM LYS C6 H15 N2 O2 C(CC[NH3+]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3MI3 Ki = 3.56 uM LYS C6 H15 N2 O2 C(CC[NH3+]....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2ZTK - HCA C7 H10 O7 C(C[C@@](C....
2 2ZYF - AKG C5 H6 O5 C(CC(=O)O)....
3 2ZTJ - AKG C5 H6 O5 C(CC(=O)O)....
4 3MI3 Ki = 3.56 uM LYS C6 H15 N2 O2 C(CC[NH3+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LYS; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS 1 1
2 LYN 0.612903 0.741935
3 DLY 0.59375 0.962963
4 API 0.586207 0.733333
5 DHH 0.575758 0.709677
6 NPI 0.558824 0.709677
7 ORN 0.53125 0.925926
8 M3L 0.527778 0.604651
9 NLE 0.515152 0.677419
10 MLZ 0.513514 0.764706
11 6HN 0.513514 0.604651
12 MLY 0.513514 0.641026
13 ALY 0.512821 0.742857
14 11C 0.5 0.677419
15 6CL 0.5 0.766667
16 UN1 0.5 0.677419
17 HRG 0.475 0.764706
18 ONH 0.472222 0.694444
19 NOT 0.463415 0.764706
20 EXY 0.463415 0.621622
21 26P 0.459459 0.617647
22 HSE 0.451613 0.6875
23 DAB 0.451613 0.827586
24 CIR 0.447368 0.694444
25 NVA 0.4375 0.666667
26 HCS 0.4375 0.758621
27 2NP 0.435897 0.611111
28 DAR 0.435897 0.764706
29 ARG 0.435897 0.764706
30 REZ 0.422222 0.621622
31 5CT 0.413043 0.742857
32 DGN 0.411765 0.636364
33 GGL 0.411765 0.645161
34 GLU 0.411765 0.645161
35 GLN 0.411765 0.636364
36 DGL 0.411765 0.645161
37 ILO 0.404762 0.714286
38 0TF 0.404255 0.722222
39 SHR 0.404255 0.8125
40 SER 0.4 0.645161
41 DBB 0.4 0.62069
42 ABA 0.4 0.62069
43 2RA 0.4 0.733333
44 DSN 0.4 0.645161
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3MI3; Ligand: LYS; Similar sites found with APoc: 63
This union binding pocket(no: 1) in the query (biounit: 3mi3.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5ZTN CUR 1.41844
2 5LRT ADP 1.89125
3 4I9A NCN 2.08333
4 1ZOA 140 2.12766
5 2WU6 DKI 2.3622
6 1PG4 PRX 2.36407
7 1PG4 COA 2.36407
8 6A1G 9OL 2.5
9 5V1B 8UY 2.91667
10 5W4W 9WG 3.02115
11 1VA6 ADP 3.07329
12 1M2K APR 3.21285
13 4B1M FRU FRU 3.24324
14 6FYV 3NG 3.2641
15 4B1L FRU 3.63636
16 4R3U 3KK 3.79747
17 4R3U 3HC 3.79747
18 5X8I SQZ 4.04624
19 3UXL CFI 4.17755
20 4YUS FMN 4.18848
21 2XIQ MLC 4.25532
22 4IZC 1GZ 4.36364
23 1SDW IYT 4.4586
24 1UU6 BGC BGC BGC BGC 4.46429
25 3E7O 35F 4.72222
26 1UNB PN1 4.82315
27 1UNB AKG 4.82315
28 1REQ DCA 5.20095
29 2NX1 RP5 5.24345
30 2NX1 PEP 5.24345
31 2NNQ T4B 5.34351
32 1YRX FMN 5.78512
33 2JAQ DCP 5.85366
34 5BRP PNG 5.91017
35 1YKD CMP 6.14657
36 1QY1 PRZ 6.32184
37 4Y8D 49J 6.42857
38 2IMP LAC 6.61939
39 1QD1 FON 6.76923
40 3U6W KIV 7.0922
41 1SR9 KIV 7.0922
42 3LVW GSH 7.32861
43 2HFN FMN 7.84314
44 3PFG TLO 8.36502
45 3PFG SAM 8.36502
46 4F7E 0SH 8.48057
47 1RQH PYR 8.51064
48 4NG2 OHN 8.84956
49 4CRL C1I 9.12281
50 2Y88 2ER 9.83607
51 4JN6 OXL 10.6936
52 1NVM OXL 13.0435
53 4EWH T77 14.1818
54 2V67 CAP 14.2857
55 1GK8 CAP 14.2857
56 1IR2 CAP 14.2857
57 1UZD CAP 14.9254
58 5Y80 IRE 15.5405
59 1UZH CAP 16.3934
60 1X0P FAD 20.979
61 3O0G 3O0 22.1477
62 3BLI PYR 43.6202
63 3BLI ACO 43.6202
Pocket No.: 2; Query (leader) PDB : 3MI3; Ligand: LYS; Similar sites found with APoc: 22
This union binding pocket(no: 2) in the query (biounit: 3mi3.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4FHD 0TT 2.17391
2 4FHD EEM 2.17391
3 4KBA 1QM 3.02115
4 1VA6 P2S 3.07329
5 4L3L 5FI 3.61842
6 2OBD 2OB 3.78251
7 5OX6 A1Z 3.96825
8 5L9V OGA 3.96825
9 4N02 FNR 5.60224
10 2RDQ AKG 5.90278
11 5N9Z CAP 5.91837
12 5OYA CAP 5.91837
13 2CM4 RCL 6
14 2FTB OLA 7.2
15 1ERB ETR 7.65027
16 3RGA LSB 8.48057
17 1RBL CAP 9.17431
18 5FBN 5WF 12.9151
19 4S3F 43W 13.3005
20 2BYC FMN 16.0584
21 3G5D 1N1 16.0839
22 3T50 FMN 25.7812
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