Structure of PDB 8brr Chain B Binding Site BS01

Receptor Information

>8brr Chain B (length=527) Species: 1679168 (Bacillus sp. FJAT-27231)

SNAMIIGAKKSKSGNALLFSGPQVGFVAPGFLYEVGLHSPGFDMEGSGFI
GYPFIMFGANQHLALTATAGYGNVTDIFEEKLNPANSTQYFYKGKWRNME
KRTETFIVRGEDGKSKKIEETFFHTVHGPVISLDAAANVAYSKSWSFRGT
EAKSIQAYMKANWAKNVKEFQQAASEFTMSLNWYYADKKGNIAYYHVGKY
PIRSNQIDDRFPTPGTGEYEWKGFQSFAKNPQAINPKKGYVVNWNNKPSK
YWRNGEYSIVWGKDNRVQQFINGIEARGKVDLKDLNEINYTASFAQLRTH
YFKPLLIKTLEKYQSENKEYAYLVEQLRKWNNLKEDKNHDGYYDAGVAAF
FDEWWNNTHDKLFNDSLGIVSDLTREITDHRMGATLAYKVLSGEPTNYQW
KSAAAAEVIILESTDEALAKLHKEKGEEADKWRAPIKTMTFGAKSLIAIP
HGYGSKTEIIEMNRGSENHYIEMTPKQPEGFNVTPPGQIGFIHKDGTLSE
HYEDQLSLYANWKFKPFLFDKKDVKRA

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: 8brr Chain B Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8brr Multistep Engineering of a Penicillin G Acylase for Systematic Improvement of Crystallization Efficiency
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): S1 F49 A67
• Binding residue (residue number reindexed from 1): S1 F49 A67
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

Biological Process

• GO:0017000 antibiotic biosynthetic process

External links

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