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Receptor
PDB id Resolution Class Description Source Keywords
1EB9 2.1 Å EC: 4.2.1.37 STRUCTURE DETERMINANTS OF SUBSTRATE SPECIFICITY OF HYDROXYNITRILE LYASE FROM MANIHOT ESCULENTA MANIHOT ESCULENTA LYASE HYDROXYNITRILE LYASE SUBSTRATE SPECIFICITY ACTIVE-SITE TUNNEL MUTANT
Ref.: STRUCTURE DETERMINANTS OF SUBSTRATE SPECIFICITY OF HYDROXYNITRILE LYASE FROM MANIHOT ESCULENTA. PROTEIN SCI. V. 11 65 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HBA A:1259;
A:1260;
B:1259;
B:1260;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
122.121 C7 H6 O2 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EB9 2.1 Å EC: 4.2.1.37 STRUCTURE DETERMINANTS OF SUBSTRATE SPECIFICITY OF HYDROXYNITRILE LYASE FROM MANIHOT ESCULENTA MANIHOT ESCULENTA LYASE HYDROXYNITRILE LYASE SUBSTRATE SPECIFICITY ACTIVE-SITE TUNNEL MUTANT
Ref.: STRUCTURE DETERMINANTS OF SUBSTRATE SPECIFICITY OF HYDROXYNITRILE LYASE FROM MANIHOT ESCULENTA. PROTEIN SCI. V. 11 65 2002
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EB9 - HBA C7 H6 O2 c1cc(ccc1C....
2 1E8D - CNH C4 H7 N O CC(C)(C#N)....
3 1DWQ - ATO C3 H5 Cl O CC(=O)CCl
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EB9 - HBA C7 H6 O2 c1cc(ccc1C....
2 1E8D - CNH C4 H7 N O CC(C)(C#N)....
3 1DWQ - ATO C3 H5 Cl O CC(=O)CCl
4 1YAS - HIS C6 H10 N3 O2 c1c([nH+]c....
5 1YB7 - ICN C6 H11 N O CC(C)[C@@]....
6 1SC9 - CNH C4 H7 N O CC(C)(C#N)....
7 1YB6 - MNN C8 H7 N O c1ccc(cc1)....
8 5YAS Ki = 0.55 mM FAC C3 H2 F6 O2 C(C(F)(F)F....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EB9 - HBA C7 H6 O2 c1cc(ccc1C....
2 1E8D - CNH C4 H7 N O CC(C)(C#N)....
3 1DWQ - ATO C3 H5 Cl O CC(=O)CCl
4 1YAS - HIS C6 H10 N3 O2 c1c([nH+]c....
5 1YB7 - ICN C6 H11 N O CC(C)[C@@]....
6 1SC9 - CNH C4 H7 N O CC(C)(C#N)....
7 1YB6 - MNN C8 H7 N O c1ccc(cc1)....
8 5YAS Ki = 0.55 mM FAC C3 H2 F6 O2 C(C(F)(F)F....
9 1Y7I Kd = 90 nM SAL C7 H6 O3 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HBA; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 HBA 1 1
2 4VP 0.481481 0.733333
3 HQE 0.428571 0.857143
4 EN1 0.411765 0.619048
5 HC4 0.411765 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EB9; Ligand: HBA; Similar sites found with APoc: 52
This union binding pocket(no: 1) in the query (biounit: 1eb9.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2GTE VA None
2 3OJF NDP 1.55642
3 5XH2 NPO 1.9084
4 2VRQ XYP XYP AHR 1.9084
5 4A0S NAP 2.29008
6 4Y9T PA1 2.67176
7 1WM1 PTB 2.67176
8 6ESN BWE 2.67176
9 1LBT T80 3.05344
10 4J7U YTZ 3.05344
11 4J7U NAP 3.05344
12 1JU4 BEZ 3.05344
13 4CFS HQD 3.05344
14 2WTN FER 3.18725
15 4CQM NAP 3.27869
16 5ZUN 9JX 3.81679
17 5K8S CMP 4.05405
18 4RQL SNE 4.19847
19 4ITU NAI 4.46097
20 2RHW C0E 4.58015
21 2WKW W22 4.58015
22 4OCJ NDG 4.58015
23 1YNH SUO 4.58015
24 1A8S PPI 4.96183
25 4UHF BUA 4.96183
26 5JIB OIA 4.96183
27 5ZRR 9J3 5.34351
28 3ZGJ RMN 5.34351
29 4XWM CBI 5.72519
30 4K49 HFQ 5.88235
31 5JNN 6LM 6.31579
32 5A89 ADP 6.41026
33 4I8P NAD 6.87023
34 2OWZ CIT 6.87023
35 3KO0 TFP 7.92079
36 3QM1 ZYC 8.01527
37 1EP2 ORO 8.04598
38 5OLZ T4E 8.39695
39 4LXH C1E 8.77863
40 4DP3 NDP 8.77863
41 1ZB6 DIN 9.16031
42 1RWQ 5AP 9.54198
43 2YOO K2B 9.92366
44 2OCI TYC 10.6299
45 1XRO LEU 11.0687
46 5I35 ANP 12.9771
47 1O4T OXL 13.5338
48 1A8U BEZ 15.6489
49 1C3V PDC 19.1837
50 5AM1 I5T 21.374
51 4X6X S74 21.374
52 2WUF KEM 31.6794
Pocket No.: 2; Query (leader) PDB : 1EB9; Ligand: HBA; 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: 1eb9.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1EB9; Ligand: HBA; Similar sites found with APoc: 9
This union binding pocket(no: 3) in the query (biounit: 1eb9.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1EWF PC1 2.29008
2 6A1G 9OL 2.29008
3 4XCB AKG 4.5977
4 3Q8G PEE 4.96183
5 5L4S NAP 6.48855
6 5L4S 6KX 6.48855
7 1WHT BZS 7.84314
8 4YNU FAD 10.687
9 4M5P MLA 12.2137
Pocket No.: 4; Query (leader) PDB : 1EB9; Ligand: HBA; 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: 1eb9.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1EB9; Ligand: HBA; Similar sites found with APoc: 39
This union binding pocket(no: 5) in the query (biounit: 1eb9.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1DQX BMP 2.29008
2 2C1P FNZ 2.29358
3 3KDU NKS 2.67176
4 3MVH WFE 2.67176
5 1N1G BCP 2.67176
6 3QP6 HL6 2.67176
7 4HA6 FAD 3.05344
8 5EK3 5PK 3.05344
9 2PD4 DCN 3.05344
10 2YAB AMP 3.43511
11 3I53 SAH 3.43511
12 5HSA FAS 3.81679
13 5CXX FER 3.81679
14 4RSE PLM 3.81679
15 2UUU FAD 3.81679
16 1MJJ HAL 3.96476
17 4QIJ 1HA 4.19847
18 3H78 BE2 4.19847
19 2X34 UQ8 4.41989
20 6EOP SER LEU ARG PHE LEU TYR GLU GLY 4.58015
21 4B7X NAP 4.58015
22 4NPL AKG 5.2
23 5C4L SIS 5.72519
24 5UR6 8KM 6.07735
25 5WIU AQD 6.48855
26 2IO8 ADP 6.48855
27 5TS5 FAD 6.87023
28 1D09 PAL 8.01527
29 1PVN MZP 8.7766
30 5A6N U7E 8.77863
31 4LAE NAP 9.58084
32 4LAE 1VM 9.58084
33 1MH5 HAL 10.4348
34 4YNU LGC 10.687
35 2BUC 008 10.687
36 4WOE 3S5 11.4504
37 5Z84 CHD 14.2857
38 1IUP ALQ 17.1756
39 1UVC STE 25.2747
Pocket No.: 6; Query (leader) PDB : 1EB9; Ligand: HBA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1eb9.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1EB9; Ligand: HBA; Similar sites found with APoc: 12
This union binding pocket(no: 7) in the query (biounit: 1eb9.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1MXH DHF 2.29008
2 1MXH NAP 2.29008
3 2VG1 FPP 2.63158
4 2CSN CKI 3.05344
5 2PD4 NAD 3.05344
6 4XJC TTP 3.9548
7 2VVL FAD 4.19847
8 5IQT AKG 5.39683
9 5IQT 6CU 5.39683
10 2BPM 529 9.54198
11 4RJD TFP 13.6364
12 1N62 MCN 21.6867
Pocket No.: 8; Query (leader) PDB : 1EB9; Ligand: HBA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1eb9.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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