Receptor
PDB id Resolution Class Description Source Keywords
2B1N 2.4 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF A PAPAIN-FOLD PROTEIN WITHOUT THE CATAL CYSTEINE FROM SEEDS OF PACHYRHIZUS EROSUS PACHYRHIZUS EROSUS PAPAIN-LIKE PEPTIDE FRAGMENT SUGAR BINDING PROTEIN
Ref.: CRYSTAL STRUCTURE OF A PAPAIN-FOLD PROTEIN WITHOUT CATALYTIC RESIDUE: A NOVEL MEMBER IN THE CYSTEINE P FAMILY J.MOL.BIOL. V. 358 97 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LYS ALA SER VAL GLY B:1;
Valid;
none;
submit data
461.54 n/a O=C([...
NAG FUC NAG A:600;
Invalid;
none;
submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2B1N 2.4 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF A PAPAIN-FOLD PROTEIN WITHOUT THE CATAL CYSTEINE FROM SEEDS OF PACHYRHIZUS EROSUS PACHYRHIZUS EROSUS PAPAIN-LIKE PEPTIDE FRAGMENT SUGAR BINDING PROTEIN
Ref.: CRYSTAL STRUCTURE OF A PAPAIN-FOLD PROTEIN WITHOUT CATALYTIC RESIDUE: A NOVEL MEMBER IN THE CYSTEINE P FAMILY J.MOL.BIOL. V. 358 97 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 2B1N - LYS ALA SER VAL GLY n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 2B1N - LYS ALA SER VAL GLY n/a n/a
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1PIP Ki < 10 uM SIN GLN VAL VAL ALA ALA NIT n/a n/a
2 1BQI - SBA C22 H36 N2 O5 CC(C)C[C@@....
3 2B1N - LYS ALA SER VAL GLY n/a n/a
4 3H8C Ki = 0.019 uM NSZ C41 H49 N7 O4 S [H]/N=C(/N....
5 3K24 - GLN LEU ALA n/a n/a
6 3H89 Ki = 0.023 uM NSX C57 H64 N8 O6 [H]/N=C(N)....
7 3BC3 Ki = 0.155 uM OPT C47 H55 N7 O5 S c1ccc(cc1)....
8 3H8B Ki = 0.511 uM NSY C57 H64 N8 O5 [H]/N=C(N)....
9 2HH5 Ki = 32 nM GNQ C25 H31 F3 N4 O6 S C[C@@H](CN....
10 2HHN Ki = 32 nM GNQ C25 H31 F3 N4 O6 S C[C@@H](CN....
11 4P6E ic50 = 1290 nM 2FC C23 H28 N4 O2 CN1CCN(CC1....
12 3IEJ ic50 = 0.22 uM 599 C29 H30 Cl2 N4 O3 c1cc(ccc1C....
13 4P6G ic50 = 7.7 nM 2FZ C25 H29 F N4 O5 CNC(=O)O[C....
14 2F1G Ki = 0.029 uM GNF C25 H32 N4 O3 COc1ccc(cc....
15 2ATO Ki = 0.6 uM MYQ C4 H5 Au O4 S C([C@@H](C....
16 4X6H Ki = 22 nM I37 C16 H19 F N4 O2 c1cc(c(cc1....
17 4X6I Ki = 10 nM 3Y1 C16 H19 Br N4 O2 c1cc(c(cc1....
18 5JA7 - 6HM C16 H14 O4 c1ccc(cc1)....
19 1Q6K ic50 = 100 nM TCO C13 H23 N O3 CC(C)(C)OC....
20 3KX1 ic50 = 100 nM KX1 C20 H30 N4 c1c(nc(nc1....
21 5J94 - 1XF C10 H10 N2 O4 S c1ccc(c(c1....
22 3C9E Kd = 14 nM BDP ASG BDP ASG BDP ASG n/a n/a
23 4N8W - ASG C8 H15 N O9 S CC(=O)N[C@....
24 1U9Q Ki = 1102.9 nM 186 C23 H24 N2 O5 C[C@@H](C=....
25 3KKU Ki = 2 uM B95 C17 H16 Br N3 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LYS ALA SER VAL GLY; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS ALA SER VAL GLY 1 1
2 LYS ALA LYS 0.536232 0.772727
3 VAL THR SER VAL VAL 0.506849 0.860465
4 LYS SER LYS 0.492958 0.886364
5 LYS SER ALA TPO THR THR VAL MET ASN PRO 0.483871 0.773585
6 LYS VAL LYS 0.459459 0.818182
7 GLY THR LEU SER ASN ARG ALA SER LYS LEU 0.452381 0.954545
8 LYS LYS LYS ALA 0.445946 0.772727
9 LYS ALA ALA ARG M3L SER ALA 0.445545 0.66129
10 ARG ASP ARG ALA ALA LYS LEU 0.433333 0.711538
11 ALA LYS GLU LYS SER ASP 0.430233 0.888889
12 PHE GLU ALA LYS LYS LEU VAL 0.423529 0.8
13 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.42 0.895833
14 LYS VAL LEU PHE LEU ASP GLY 0.413462 0.8125
15 ALA ALA ALA ALA SER ALA ALA 0.413333 0.837209
16 LYS LEU VAL GLN LEU LEU THR THR THR 0.412371 0.87234
17 LYS LYS LYS 0.410959 0.75
18 LYS THR LYS 0.410256 0.844444
19 LYS CYS VAL VAL MET 0.409091 0.791667
20 LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 0.409091 0.833333
21 LYS LYS 0.405797 0.681818
22 LYS DAB LYS 0.405405 0.733333
23 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.404494 0.686275
24 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.403226 0.741379
25 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.403226 0.741379
26 LYS LEU LYS 0.402597 0.8
27 LYS NVA LYS 0.402597 0.73913
28 ASP GLU VAL THR SER THR THR SER SER SER 0.402299 0.822222
29 ALA LYS ALA SER GLN ALA ALA 0.402174 0.931818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2B1N; Ligand: LYS ALA SER VAL GLY; Similar sites found: 40
This union binding pocket(no: 1) in the query (biounit: 2b1n.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1P0F NAP 0.02855 0.41004 1.62602
2 4FC7 NAP 0.03897 0.41236 2.03252
3 4FC7 COA 0.03897 0.41236 2.03252
4 3TY3 GGG 0.002466 0.44111 2.84553
5 4C3Y FAD 0.03338 0.41517 2.84553
6 2GN3 MAN 0.02459 0.40627 2.84553
7 2GN3 MMA 0.02822 0.40283 2.84553
8 1UKZ ADP 0.03992 0.40233 2.95567
9 3NC9 TR3 0.02081 0.42351 3.25203
10 2PD4 NAD 0.03787 0.40667 3.25203
11 2PD4 DCN 0.04123 0.40468 3.25203
12 3GJX GTP 0.02788 0.40323 3.65854
13 4KOT CE3 0.01897 0.42469 3.7037
14 3GMB FAD 0.02175 0.41845 4.06504
15 4EIP FAD 0.03915 0.41542 4.06504
16 4EIP K2C 0.03915 0.41542 4.06504
17 3PA8 621 0.00989 0.40795 4.06504
18 5ITV NAI 0.03296 0.40563 4.06504
19 3MJY FMN 0.04165 0.40135 4.47154
20 3MJY IJZ 0.04165 0.40135 4.47154
21 2HYR BGC GLC 0.0228 0.40842 4.91803
22 3TN7 NJP 0.01553 0.42278 5.05837
23 1PN0 IPH 0.04206 0.41519 5.69106
24 1PN0 FAD 0.0408 0.41519 5.69106
25 1X1R GDP 0.02968 0.40183 5.69106
26 2Y6Q FAD 0.04394 0.40012 5.69106
27 3IHZ FK5 0.0369 0.40414 6.34921
28 4J36 1HR 0.03941 0.41291 6.91057
29 4J36 FAD 0.03704 0.40513 6.91057
30 1YKJ PHB 0.02657 0.43425 7.31707
31 1YKJ FAD 0.02657 0.43425 7.31707
32 1EBF NAD 0.01912 0.41025 7.72358
33 4CNK FAD 0.04647 0.40472 7.72358
34 2RGX AP5 0.0315 0.41566 8.73786
35 1QF9 ALF 0.03563 0.40809 9.79381
36 1QF9 ADP 0.03563 0.40809 9.79381
37 1QF9 C5P 0.03563 0.40809 9.79381
38 3D3W NAP 0.04068 0.40296 15.4472
39 1U7Z PMT 0.04455 0.40086 15.4867
40 3AI8 HNQ 0.0002315 0.47051 43.0894
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