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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: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 8G0 0.481481 0.714286
4 1Y6 0.464286 0.666667
5 NIO 0.433333 0.625
6 PHB 0.428571 0.625
7 PHT 0.423077 0.625
8 3HB 0.419355 0.625
9 MBO 0.413793 0.769231
10 4MA 0.413793 0.909091
11 Z82 0.413793 0.666667
12 174 0.413793 0.666667
13 3BZ 0.40625 0.666667
Ligand no: 2; Ligand: DKA; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 EW8 1 1
3 TDA 1 1
4 F15 1 1
5 PLM 1 1
6 STE 1 1
7 X90 1 1
8 DAO 1 1
9 KNA 1 1
10 DCR 1 1
11 F23 1 1
12 11A 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 OLA 0.71875 0.954545
21 NER 0.71875 0.954545
22 VCA 0.666667 0.954545
23 PAM 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EIC 0.538462 0.913043
35 EOD 0.538462 0.7
36 D0G 0.5 0.954545
37 BMJ 0.5 0.954545
38 BNV 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 HXD 0.459459 0.807692
43 56S 0.459459 0.653846
44 ODT 0.452381 0.782609
45 3X1 0.444444 0.818182
46 LNL 0.44186 0.826087
47 9J6 0.441176 0.666667
48 OOA 0.441176 0.76
49 CUY 0.435897 0.68
50 6UL 0.435897 0.68
51 CNS 0.435897 0.68
52 5UF 0.432432 0.807692
53 243 0.428571 0.807692
54 1QW 0.418605 0.606061
55 GYM 0.418605 0.606061
56 O8N 0.413793 0.75
57 1DO 0.413793 0.75
58 PL3 0.413793 0.75
59 OC9 0.413793 0.75
60 DE1 0.413793 0.75
61 F09 0.413793 0.75
62 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 with APoc: 88
This union binding pocket(no: 1) in the query (biounit: 1gxs.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2RHW C0E 2.53165
2 6ACS CIT 2.53165
3 4ZEV M6P 2.96296
4 4XTX 590 3.79747
5 2AQX ATP 3.79747
6 1V0O INR 3.79747
7 2VSS V55 3.79747
8 2FMD MAN MAN 4.16667
9 5HV7 RBL 4.43038
10 4D9C PMP 4.43038
11 4IVG ANP 4.43038
12 5K7H IVC 4.7619
13 5CUO COA 4.9505
14 3BU5 ATP 5.06329
15 4G17 0VN 5.06329
16 2P4S DIH 5.06329
17 2JLD AG1 5.06329
18 1RP7 TZD 5.06329
19 1YP4 ADQ 5.18518
20 2HKA C3S 5.38462
21 6F3N NAD 5.6962
22 6F3N ADN 5.6962
23 1JXZ BCA 5.6962
24 5ZCT ANP 5.6962
25 5X2Z 3LM 5.6962
26 3BAZ NAP 5.6962
27 5B47 PYR 5.6962
28 1VKF CIT 5.85106
29 5ZUN 9JX 5.92593
30 4UOH ADP 5.96026
31 4REP FAD 6.32911
32 5OVK NDP 6.32911
33 3MAN BMA BMA MAN 6.32911
34 2C7G FAD 6.32911
35 1QZR ANP 6.32911
36 5KD6 6C7 6.66667
37 5KD6 LBU 6.66667
38 1RE9 DSO 6.66667
39 3AB1 FAD 6.96203
40 6HKE MLT 6.96203
41 6HKE LMR 6.96203
42 2GNB MAN 7.14286
43 2GN3 MMA 7.14286
44 1UKG MMA 7.14286
45 2GN3 MAN 7.14286
46 2GNM MAN 7.14286
47 5EXW 7DT 7.40741
48 6C7Y ADP 7.40741
49 4LXH C1E 7.59494
50 2PT9 2MH 7.77778
51 1P7L ANP 8.14815
52 1P7L SAM 8.14815
53 1P7L PPK 8.14815
54 1ZPD DPX 8.22785
55 3EYA TDP 8.22785
56 3Q8U ADP 8.28025
57 1MDC PLM 8.33333
58 1XRO LEU 8.51852
59 1T90 NAD 8.86076
60 5K04 COA 9.25926
61 5FAW CHT 9.49367
62 3SLS ANP 9.49367
63 3UZO GLU 10.1266
64 5KBE IPH 10.7595
65 3C6K MTA 10.7595
66 3C6K SPD 10.7595
67 2AZ3 CDP 10.9756
68 1XXR MAN 11.1801
69 3JUK UPG 11.3924
70 1NZY BCA 11.4815
71 4H03 ATP 11.8519
72 2WUF KEM 12.0253
73 2WET FAD 13.2911
74 5MQ5 ASP 13.9241
75 4CQM NAP 13.9344
76 6FYZ EBE 14.0741
77 4QAR ADE 14.557
78 4E93 GUI 14.557
79 2PLK P3D 15.1899
80 2IHU TP9 17.037
81 3JQ9 AX1 17.7215
82 2IHT TPP 18.1481
83 1UPA TPP 18.1481
84 4X7G NAP 18.9873
85 4UHF BUA 20.2532
86 1ZBQ NAD 20.8861
87 1GZ6 NAI 20.8861
88 1IR3 ANP 38.8889
Pocket No.: 2; Query (leader) PDB : 1GXS; Ligand: DKA; Similar sites found with APoc: 32
This union binding pocket(no: 2) in the query (biounit: 1gxs.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2JAJ D20 2.96296
2 3LVW GSH 3.7037
3 4BLW SAH 3.79747
4 4IPE ANP 4.43038
5 5AE2 FAD 4.44444
6 1JJE BYS 4.5045
7 1YUM NCN 4.54545
8 6BE3 NAG 4.84582
9 1KPG 16A 5.06329
10 3A7R LAQ 5.18518
11 2RIO ADP 5.55556
12 3AKK ADP 5.55556
13 1ZAP A70 5.6962
14 2NVA PL2 5.92593
15 1VA6 ADP 6.2963
16 5MM0 GDD 6.32911
17 1J0D 5PA 6.45161
18 4I4Z 2NE 6.96203
19 3TYZ XHP 6.96203
20 3TYZ PAB 6.96203
21 4Y85 499 7.40741
22 6ER9 FAD 7.59494
23 3KRL KRL 7.77778
24 6BQC LOP 9.25926
25 5YU3 PRO 9.49367
26 5YU3 NAD 9.49367
27 3SRV S19 9.49367
28 5OKU 0L1 9.62963
29 2PZI AXX 10.7407
30 1TMO 2MD 14.4444
31 5UIU 8CG 20.8861
32 3DVA TPW 24.0506
Pocket No.: 3; Query (leader) PDB : 1GXS; Ligand: BEZ; Similar sites found with APoc: 87
This union binding pocket(no: 3) in the query (biounit: 1gxs.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4ITU 1HS 1.89873
2 4ITU NAI 1.89873
3 1Q23 FUA 2.53165
4 1V7C HEY 2.5641
5 6DNT NAD 2.59259
6 2JAJ D20 2.96296
7 5JFL NAD 3.7037
8 1T9D FAD 3.79747
9 1NJJ ORX 3.79747
10 1RF6 GPJ 3.79747
11 1RF6 S3P 3.79747
12 6G33 5ID 3.79747
13 1LYX PGA 4.07407
14 5THQ NDP 4.43038
15 4I54 1C1 4.44444
16 1L3I SAH 4.6875
17 3GGU 017 5.05051
18 3ZG6 APR 5.06329
19 1TRD PGH 5.06329
20 1K6M AGS 5.18518
21 1WAP TRP 5.33333
22 16PK BIS 5.55556
23 2QEN ADP 5.55556
24 6EDV COA 5.6701
25 2ZKJ ADP 5.6962
26 2X24 X24 5.6962
27 3R96 AMP 5.85106
28 3R96 ACO 5.85106
29 2WLG SOP 6.04651
30 5EZ1 ICB 6.2963
31 2VHW NAI 6.2963
32 5YJI SAH 6.2963
33 5YJI 8WO 6.2963
34 5HRA DAS 6.32911
35 6F9Q NAD 6.32911
36 5OJ7 AR6 6.32911
37 6MVU K4V 6.32911
38 1J0D 5PA 6.45161
39 3SUD SUE 6.89655
40 4WAS NAP 6.96203
41 3TAO PGH 7.11611
42 5EXW 7DT 7.40741
43 2CUL FAD 7.59494
44 5W4W 9WG 7.59494
45 4LXH C1E 7.59494
46 2Z6J FMN 7.59494
47 3LU1 NAD 7.59494
48 5YJF SAH 8.22785
49 1Q3Q ANP 8.22785
50 2YPI PGA 8.50202
51 1QM5 GLC GLC GLC PO4 SGC GLC 8.86076
52 1GPM CIT 8.88889
53 1SW0 PGA 9.49367
54 3Q9T FAY 9.49367
55 1QDS PGA 9.56175
56 5OKU 0L1 9.62963
57 2RHQ GAX 10
58 1GPE FAD 10.1266
59 5N0J FAD 10.7407
60 2IU8 PLM 10.7595
61 5ITZ GTP 10.7595
62 5EIB GTP 10.7595
63 4P8K 38C 11.3924
64 4P8K FAD 11.3924
65 2EFX NFA 11.3924
66 2FWP CIT 11.3924
67 1KJ1 MAN 11.9266
68 1YQS BSA 12.0253
69 1S7N COA 12.0253
70 3ZX4 2M8 13.8996
71 5BUK FAD 13.9241
72 5K0A FAD 13.9241
73 4UCI SAM 13.9759
74 5IDB MAN 14.0845
75 5IDB BMA 14.0845
76 4UUW AMP 14.557
77 1YXM ADE 14.557
78 1ONI BEZ 17.3913
79 5BVA FAD 17.4074
80 5TVF PUT 17.7215
81 2IHT TPP 18.1481
82 1UPA TPP 18.1481
83 5LNQ CAA 21.519
84 1EM6 NBG 22.1519
85 2JAP NDP 22.1519
86 4B7X NAP 22.2222
87 4P87 4NP 25.9494
Pocket No.: 4; Query (leader) PDB : 1GXS; Ligand: BEZ; Similar sites found with APoc: 73
This union binding pocket(no: 4) in the query (biounit: 1gxs.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4X7Y SAH 2.22222
2 2C43 COA 2.59259
3 2YI0 YI0 2.62009
4 1RO7 CSF 3.16456
5 4Z87 GDP 3.7037
6 4KXL 6C6 3.94737
7 4D9C PMP 4.43038
8 4IPE ANP 4.43038
9 2Q0L FAD 4.44444
10 5J60 FAD 5.06329
11 5AM1 I5T 5.06329
12 6HOY TSN 5.06329
13 6CUZ FEV 5.06329
14 1CT9 GLN 5.06329
15 4OR7 NAP 5.18518
16 1V1A ADP 5.55556
17 4EI7 GDP 5.55556
18 3WDM ADN 5.6962
19 4K49 HFQ 5.88235
20 2NVA PL2 5.92593
21 3ZBQ GDP 5.92593
22 6C8X BVR 6.06061
23 3IAE D7K 6.2963
24 2UZ1 TPP 6.2963
25 4Y93 746 6.32911
26 5UY8 8UM 6.66667
27 5UY8 AMZ 6.66667
28 1MJH ATP 6.96203
29 3OU2 SAH 6.96203
30 6AMI TRP 6.96203
31 3EWP APR 6.96203
32 1YS4 NAP 6.96203
33 1UP7 NAD 6.96203
34 3A06 FOM 6.96203
35 4IOK ADP 6.96203
36 3FQ8 PMP 6.96203
37 2PHT MAN MAN MAN BMA MAN 7.14286
38 1Q8P MAN MMA 7.14286
39 4XOQ F42 7.24638
40 2I7C AAT 7.77778
41 3HGM ATP 8.16327
42 4ZL4 4PK 8.22785
43 3EYA FAD 8.22785
44 4BUY F37 8.22785
45 2GZ3 NAP 8.86076
46 3AYI HCI 9.49367
47 3AYI FAD 9.49367
48 3RGG AIR 9.49367
49 4Z24 FAD 9.62963
50 3UZO GLU 10.1266
51 5G09 6DF 10.3704
52 5LXT GDP 10.7595
53 5TWB FAD 10.7595
54 5ITZ GDP 10.7595
55 1NYW DAU 10.7595
56 4O4K 2PK 10.7595
57 4MRT COA 11.1111
58 4NJS G08 11.1111
59 4D5G FAD 11.3924
60 4D5G TPP 11.3924
61 3IA4 NDP 11.3924
62 6GNC FAD 11.3924
63 4HSU FAD 12.2222
64 4GUT FAD 12.2222
65 4GUS FAD 12.2222
66 4G2R H1L 14.557
67 3U7S 017 15.1515
68 2PLK P3D 15.1899
69 3CGD NAD 15.8228
70 5Y6Q MCN 17.0886
71 6H3O FAD 17.0886
72 1XHL NDP 23.4177
73 5GJO PLP 23.4177
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