Structure of PDB 3wvn Chain A Binding Site BS01

Receptor Information

>3wvn Chain A (length=387) Species: 1944 (Streptomyces halstedii)

KDLRYGGLVHDLLADSGKATPNSDAMEDAFGTWTYQELLNHSQAFSAWLD
GKGVARGERIVVQLPNIRQTVAVFYGACRRGVVFVPLNPGMKPFHLRSVI
ADADPRLVIAEDETAADRLRDVTDLPVYSIDSLWADVERLRDAGAGAEAV
EVSPEDLAVLIYTSGSTAAPKAVACPHQQIVFAASSINAVLGYHAEDIVF
CRMSVSWDFGLYKVLISTLTGAKLVLADIALVKSLRESGATMMPIVPSLA
SMLTTLIRRDPEGAPTLRMFTNSAAALPQVTIDALRSAFPGAQVVRMYGQ
TECKRISIMPPHLEHERPDSVGLPLPGTTIEILTLLPPGEPGEITVTGPH
VMAGYWRAPEITARAYMRLHTGDYGHLDEDGFLYFGG

Ligand information

• Ligand ID: ASP
• InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
• InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: C(C(C(=O)O)N)C(=O)O
  OpenEye OEToolkits 1.7.0: C([C@@H](C(=O)O)N)C(=O)O
  CACTVS 3.370: N[CH](CC(O)=O)C(O)=O
  CACTVS 3.370: N[C@@H](CC(O)=O)C(O)=O
  ACDLabs 12.01: O=C(O)CC(N)C(=O)O
• Formula: C4 H7 N O4
• Name: ASPARTIC ACID
• ChEMBL: CHEMBL274323
• DrugBank: DB00128
• ZINC: ZINC000000895032
• PDB chain: 3wvn Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3wvn The crystal structure of the adenylation enzyme VinN reveals a unique beta-amino acid recognition mechanism
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): D230 S299 G325 K330 R331
• Binding residue (residue number reindexed from 1): D208 S273 G299 K304 R305
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): T185 A205 T327 E328
• Catalytic site (residue number reindexed from 1): T163 A183 T301 E302
• Enzyme Commision number: 6.2.1.-

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity

External links

• PDB: RCSB:3wvn, PDBe:3wvn, PDBj:3wvn
• PDBsum: 3wvn
• PubMed: 25246523
• UniProt: Q76KY2