Receptor
PDB id Resolution Class Description Source Keywords
1GXS 2.3 Å EC: 4.1.2.11 CRYSTAL STRUCTURE OF HYDROXYNITRILE LYASE FROM SORGHUM BICOLOR IN COMPLEX WITH INHIBITOR BENZOIC ACID: A NOVEL C YANOGENIC ENZYME SORGHUM BICOLOR LYASE INHIBITOR COMPLEX CYANOGENESIS MECHANISM
Ref.: CRYSTAL STRUCTURE OF HYDROXYNITRILE LYASE FROM SORGHUM BICOLOR IN COMPLEX WITH THE INHIBITOR BENZOIC ACID: A NOVEL CYANOGENIC ENZYME BIOCHEMISTRY V. 41 12043 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEZ A:601;
C:602;
Valid;
Valid;
none;
none;
submit data
122.121 C7 H6 O2 c1ccc...
DKA A:701;
C:702;
Valid;
Valid;
none;
none;
submit data
172.265 C10 H20 O2 CCCCC...
NAG B:1310;
D:1310;
Part of Protein;
Part of Protein;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG FUL NAG A:1117;
C:1117;
Part of Protein;
Part of Protein;
none;
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
1GXS 2.3 Å EC: 4.1.2.11 CRYSTAL STRUCTURE OF HYDROXYNITRILE LYASE FROM SORGHUM BICOLOR IN COMPLEX WITH INHIBITOR BENZOIC ACID: A NOVEL C YANOGENIC ENZYME SORGHUM BICOLOR LYASE INHIBITOR COMPLEX CYANOGENESIS MECHANISM
Ref.: CRYSTAL STRUCTURE OF HYDROXYNITRILE LYASE FROM SORGHUM BICOLOR IN COMPLEX WITH THE INHIBITOR BENZOIC ACID: A NOVEL CYANOGENIC ENZYME BIOCHEMISTRY V. 41 12043 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GXS - DKA C10 H20 O2 CCCCCCCCCC....
70% 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 1GXS - DKA C10 H20 O2 CCCCCCCCCC....
2 1BCR - ARG C6 H15 N4 O2 C(C[C@@H](....
3 1BCS - ARG C6 H15 N4 O2 C(C[C@@H](....
4 1WHT Ki = 0.2 mM BZS C11 H12 O4 c1ccc(cc1)....
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 1GXS - DKA C10 H20 O2 CCCCCCCCCC....
2 1BCR - ARG C6 H15 N4 O2 C(C[C@@H](....
3 1BCS - ARG C6 H15 N4 O2 C(C[C@@H](....
4 1WHT Ki = 0.2 mM BZS C11 H12 O4 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BEZ; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 1Y6 0.464286 0.666667
4 NIO 0.433333 0.625
5 PHB 0.428571 0.625
6 PHT 0.423077 0.625
7 3HB 0.419355 0.625
8 Z82 0.413793 0.666667
9 MBO 0.413793 0.769231
10 174 0.413793 0.666667
11 4MA 0.413793 0.909091
12 3BZ 0.40625 0.666667
Ligand no: 2; Ligand: DKA; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 F23 1 1
3 11A 1 1
4 STE 1 1
5 KNA 1 1
6 TDA 1 1
7 DCR 1 1
8 DAO 1 1
9 DKA 1 1
10 PLM 1 1
11 F15 1 1
12 OCA 0.956522 1
13 SHV 0.833333 0.952381
14 KTC 0.793103 0.875
15 AZ1 0.73913 0.64
16 6NA 0.72 0.904762
17 NER 0.71875 0.954545
18 OLA 0.71875 0.954545
19 ELA 0.71875 0.954545
20 VCA 0.666667 0.954545
21 PAM 0.666667 0.954545
22 PML 0.625 0.6
23 3LA 0.606061 0.8
24 LEA 0.6 0.809524
25 MYZ 0.588235 0.909091
26 12H 0.586207 0.615385
27 ODD 0.567568 0.913043
28 BRC 0.566667 0.666667
29 14V 0.555556 0.740741
30 M12 0.545455 0.869565
31 14U 0.542857 0.703704
32 EIC 0.538462 0.913043
33 EOD 0.538462 0.7
34 BUA 0.48 0.666667
35 RCL 0.468085 0.84
36 HXD 0.459459 0.807692
37 56S 0.459459 0.653846
38 ODT 0.452381 0.782609
39 3X1 0.444444 0.818182
40 LNL 0.44186 0.826087
41 CNS 0.435897 0.68
42 6UL 0.435897 0.68
43 5UF 0.432432 0.807692
44 243 0.428571 0.807692
45 GYM 0.418605 0.606061
46 PL3 0.413793 0.75
47 O8N 0.413793 0.75
48 1DO 0.413793 0.75
49 F09 0.413793 0.75
50 OC9 0.413793 0.75
51 DE1 0.413793 0.75
52 T25 0.403846 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GXS; Ligand: DKA; Similar sites found: 39
This union binding pocket(no: 1) in the query (biounit: 1gxs.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2RHW C0E 0.001919 0.47413 2.53165
2 4ZEV M6P 0.01911 0.4021 2.96296
3 4XTX 590 0.01768 0.42166 3.79747
4 2AQX ATP 0.02495 0.40495 3.79747
5 2VSS V55 0.01847 0.4011 3.79747
6 5K7H IVC 0.02605 0.40504 4.7619
7 5CUO COA 0.02541 0.40332 4.9505
8 3BU5 ATP 0.01808 0.40687 5.06329
9 4G17 0VN 0.01485 0.40682 5.06329
10 1YP4 ADQ 0.03393 0.40501 5.18518
11 1JXZ BCA 0.0219 0.41729 5.6962
12 1VKF CIT 0.01076 0.40401 5.85106
13 4UOH ADP 0.01124 0.40813 5.96026
14 4REP FAD 0.01794 0.43345 6.32911
15 2C7G FAD 0.04694 0.42093 6.32911
16 1QZR ANP 0.03781 0.4017 6.32911
17 1RE9 DSO 0.02196 0.41446 6.66667
18 5CEO 50D 0.02265 0.40143 7.03704
19 2GN3 MMA 0.006588 0.40938 7.14286
20 2GN3 MAN 0.007737 0.40241 7.14286
21 4LXH C1E 0.002785 0.44934 7.59494
22 1ZPD DPX 0.0442 0.40222 8.22785
23 3Q8U ADP 0.009136 0.40695 8.28025
24 1MDC PLM 0.01158 0.42537 8.33333
25 1XRO LEU 0.0008383 0.50153 8.51852
26 5FAW CHT 0.0101 0.40708 9.49367
27 3UZO GLU 0.03367 0.40457 10.1266
28 3C6K MTA 0.04062 0.41057 10.7595
29 3C6K SPD 0.04062 0.41057 10.7595
30 2AZ3 CDP 0.013 0.4022 10.9756
31 1XXR MAN 0.006201 0.41306 11.1801
32 1NZY BCA 0.02232 0.41679 11.4815
33 3OZG SSI 0.03649 0.41492 13.9241
34 4QAR ADE 0.01119 0.41394 14.557
35 2PLK P3D 0.01796 0.41374 15.1899
36 2IHT TPP 0.01518 0.42192 18.1481
37 4X7G NAP 0.004627 0.44328 18.9873
38 4UHF BUA 0.01325 0.41165 20.2532
39 1ZBQ NAD 0.04447 0.40444 20.8861
Pocket No.: 2; Query (leader) PDB : 1GXS; Ligand: DKA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1gxs.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1GXS; Ligand: BEZ; Similar sites found: 39
This union binding pocket(no: 3) in the query (biounit: 1gxs.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Q23 FUA 0.01341 0.41742 2.53165
2 1NJJ ORX 0.02597 0.40377 3.79747
3 1RF6 S3P 0.03575 0.40226 3.79747
4 1RF6 GPJ 0.03366 0.40226 3.79747
5 1LYX PGA 0.003738 0.43814 4.07407
6 4I54 1C1 0.03912 0.40618 4.44444
7 1L3I SAH 0.02276 0.41458 4.6875
8 3GGU 017 0.0428 0.40056 5.05051
9 3ZG6 APR 0.00664 0.43588 5.06329
10 1TRD PGH 0.005086 0.42913 5.06329
11 1YBH P22 0.03736 0.40754 5.06329
12 1K6M AGS 0.02422 0.40661 5.18518
13 3AB3 GDP 0.02556 0.40355 5.18518
14 16PK BIS 0.0466 0.41194 5.55556
15 2QEN ADP 0.01612 0.4099 5.55556
16 3R96 ACO 0.0319 0.41517 5.85106
17 3R96 AMP 0.0319 0.41517 5.85106
18 5HRA DAS 0.004133 0.43377 6.32911
19 3SUD SUE 0.03421 0.40024 6.89655
20 3FMI KAP 0.01814 0.41204 6.96203
21 3TAO PGH 0.005571 0.42516 7.11611
22 2CUL FAD 0.03401 0.41461 7.59494
23 4LXH C1E 0.018 0.4075 7.59494
24 4ZL4 4PK 0.01763 0.42011 8.22785
25 2YPI PGA 0.003275 0.40444 8.50202
26 1QM5 GLC GLC GLC PO4 SGC GLC 0.04233 0.40839 8.86076
27 1QDS PGA 0.002392 0.44407 9.56175
28 1GPE FAD 0.03887 0.41949 10.1266
29 5ITZ GTP 0.03986 0.40131 10.7595
30 4P8K 38C 0.02319 0.43526 11.3924
31 2EFX NFA 0.005831 0.42913 11.3924
32 2FWP CIT 0.01718 0.40156 11.3924
33 1YQS BSA 0.005225 0.45627 12.0253
34 1S7N COA 0.01953 0.40856 12.0253
35 5BUK FAD 0.02394 0.42999 13.9241
36 4UCI SAM 0.02692 0.40206 13.9759
37 5BVA FAD 0.0304 0.42407 17.4074
38 5LNQ CAA 0.03542 0.40521 21.519
39 4P87 4NP 0.005556 0.41917 25.9494
Pocket No.: 4; Query (leader) PDB : 1GXS; Ligand: BEZ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1gxs.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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