Structure of PDB 8brs Chain B Binding Site BS01

Receptor Information

>8brs Chain B (length=524) Species: 1679168 (Bacillus sp. FJAT-27231)

SNAMIIGAKKSKSGNALLFSGPQVGFVAPGFLYEVGLHSPGFDMEGSGFI
GYPFIMFGANQHLALTATAGYGNVTDIFEEKLNPANSTQYFYKGKWRNME
KRTETFIVRGKSKKIEETFFHTVHGPVISLDAAANVAYSKSWSFRGTEAK
SIQAYMKANWAKNVKEFQQAASEFTMSLNWYYADKKGNIAYYHVGKYPIR
SNQIDDRFPTPGTGEYEWKGFQSFAKNPQAINPKKGYVVNWNNKPSKYWR
NGEYSIVWGKDNRVQQFINGIEARGKVDLKDLNEINYTASFAQLRTHYFK
PLLIKTLEKYQSENKEYAYLVEQLRKWNNLKEDKNHDGYYDAGVAAFFDE
WWNNTHDKLFNDSLGIVSDLTREITDHRMGATLAYKVLSGEPTNYQWKSA
AAAELIILESTDEALAKLHKEKGEEADKWRAPIKTMTFGAKSLIAIPHGY
GSKTEIIEMNRGSENHYIEMTPKQPEGFNVTPPGQIGFIHKDGTLSEHYE
DQLSLYANWKFKPFLFDKKDVKRA

Ligand information

• Ligand ID: BU3
• InChI: InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1
• InChIKey: OWBTYPJTUOEWEK-QWWZWVQMSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C[C@H]([C@@H](C)O)O
  CACTVS 3.341: C[C@@H](O)[C@@H](C)O
  ACDLabs 10.04: OC(C)C(O)C
  OpenEye OEToolkits 1.5.0: CC(C(C)O)O
  CACTVS 3.341: C[CH](O)[CH](C)O
• Formula: C4 H10 O2
• Name: (R,R)-2,3-BUTANEDIOL
• ZINC: ZINC000000901616
• PDB chain: 8brs Chain B Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8brs Multistep Engineering of a Penicillin G Acylase for Systematic Improvement of Crystallization Efficiency
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): S1 P22 A67 T68
• Binding residue (residue number reindexed from 1): S1 P22 A67 T68
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

Biological Process

• GO:0017000 antibiotic biosynthetic process

External links

• PDB: RCSB:8brs, PDBe:8brs, PDBj:8brs
• PDBsum: 8brs
• UniProt: A0A0K9H482