Receptor
PDB id Resolution Class Description Source Keywords
4OB1 1.63 Å EC: 4.2.1.84 CRYSTAL STRUCTURE OF NITRILE HYDRATASE FROM PSEUDONOCARDIA T BOUND TO BUTANEBORONIC ACID VIA CO-CRYSTALLIZATION PSEUDONOCARDIA THERMOPHILA NITRILE HYDRATASE NULCEOPHILE HYDROLASE
Ref.: THE ACTIVE SITE SULFENIC ACID LIGAND IN NITRILE HYD CAN FUNCTION AS A NUCLEOPHILE. J.AM.CHEM.SOC. V. 136 1186 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BUB A:302;
Valid;
none;
submit data
101.94 C4 H11 B O2 B(CCC...
CO A:301;
Part of Protein;
none;
submit data
58.933 Co [Co+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OB1 1.63 Å EC: 4.2.1.84 CRYSTAL STRUCTURE OF NITRILE HYDRATASE FROM PSEUDONOCARDIA T BOUND TO BUTANEBORONIC ACID VIA CO-CRYSTALLIZATION PSEUDONOCARDIA THERMOPHILA NITRILE HYDRATASE NULCEOPHILE HYDROLASE
Ref.: THE ACTIVE SITE SULFENIC ACID LIGAND IN NITRILE HYD CAN FUNCTION AS A NUCLEOPHILE. J.AM.CHEM.SOC. V. 136 1186 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4OB1 - BUB C4 H11 B O2 B(CCCC)(O)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4OB1 - BUB C4 H11 B O2 B(CCCC)(O)....
2 4OB0 Ki = 5 uM PBC C6 H7 B O2 B(c1ccccc1....
3 4OB2 - BUB C4 H11 B O2 B(CCCC)(O)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4OB1 - BUB C4 H11 B O2 B(CCCC)(O)....
2 4OB0 Ki = 5 uM PBC C6 H7 B O2 B(c1ccccc1....
3 4OB2 - BUB C4 H11 B O2 B(CCCC)(O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BUB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BUB 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OB1; Ligand: BUB; Similar sites found: 24
This union binding pocket(no: 1) in the query (biounit: 4ob1.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4LSJ LSJ 0.02527 0.40225 3.43348
2 3OZV FAD 0.04221 0.4182 3.44828
3 3OZV ECN 0.02141 0.40331 3.44828
4 4P6X HCY 0.01649 0.41228 3.86266
5 5UAO FAD 0.04311 0.41205 3.86266
6 4PNE SAH 0.02615 0.40358 3.86266
7 2QZO KN1 0.01546 0.4126 3.87597
8 4MG7 27H 0.006485 0.43199 3.92157
9 4TUZ 36J 0.01715 0.40783 3.92157
10 4MGB XDH 0.01949 0.40767 3.92157
11 2BJ4 OHT 0.01412 0.41859 3.96825
12 5BVB DOG 0.01352 0.40952 5.30303
13 4UY1 TJM 0.01799 0.40011 5.34351
14 4H07 IPH 0.03538 0.40669 5.84416
15 5L7G 6QE 0.003792 0.45348 6.43777
16 4AZP A9M 0.0133 0.41884 7.24638
17 2Q1H AS4 0.005184 0.43698 7.29614
18 5LKT BCO 0.03572 0.40161 7.29614
19 5HV0 AKG 0.01896 0.40431 8.29493
20 3ZOK NAD 0.04585 0.40018 9.65517
21 3HVJ 705 0.04895 0.40362 9.95475
22 2NZ2 CIR 0.01252 0.40366 13.1034
23 5LOG SAH 0.02575 0.40376 13.3047
24 2HNK SAH 0.01605 0.41726 14.2259
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