Structure of PDB 3wv5 Chain A Binding Site BS01

Receptor Information

>3wv5 Chain A (length=387) Species: 1944 (Streptomyces halstedii)

KDLRYGGLVHDLLADSGKATPNSDAMEDAFGTWTYQELLNHSQAFSAWLD
GKGVARGERIVVQLPNIRQTVAVFYGACRRGVVFVPLNPGMKPFHLRSVI
ADADPRLVIAEDETAADRLRDVTDLPVYSIDSLWADVERLRDAGAGAEAV
EVSPEDLAVLIYTSGSTAAPKAVACPHQQIVFAASSINAVLGYHAEDIVF
CRMSVSWDFGLYKVLISTLTGAKLVLADIALVKSLRESGATMMPIVPSLA
SMLTTLIRRDPEGAPTLRMFTNSAAALPQVTIDALRSAFPGAQVVRMYGQ
TECKRISIMPPHLEHERPDSVGLPLPGTTIEILTLLPPGEPGEITVTGPH
VMAGYWRAPEITARAYMRLHTGDYGHLDEDGFLYFGG

Ligand information

• Ligand ID: 2AS
• InChI: InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1
• InChIKey: LXRUAYBIUSUULX-HRFVKAFMSA-N
• SMILES:
  CACTVS 3.352: C[CH]([C]O)[CH](N)[C](O)(=O)=O
  CACTVS 3.352: C[C@H]([C]O)[C@H](N)[C](O)(=O)=O
  OpenEye OEToolkits 1.7.0: C[C@H]([C]O)[C@@H](C(=O)(=O)O)N
  ACDLabs 10.04: O=C(O)C(C)C(N)C(=O)O
  OpenEye OEToolkits 1.7.0: CC([C]O)C(C(=O)(=O)O)N
• Formula: C5 H9 N O4
• Name: (2S,3S)-3-methyl-aspartic acid
• ChEMBL: CHEMBL76739
• DrugBank: DB04538
• ZINC: ZINC000000901781
• PDB chain: 3wv5 Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3wv5 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: 1

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.-

External links

• PDB: RCSB:3wv5, PDBe:3wv5, PDBj:3wv5
• PDBsum: 3wv5
• PubMed: 25246523
• UniProt: Q76KY2