Structure of PDB 6xpa Chain A Binding Site BS01

Receptor Information

>6xpa Chain A (length=296) Species: 116188 (Streptomyces coeruleorubidus)

EGRMQIDEQPGNAIGAAVEGFDHATASDADIDALKSTIYTKKIAVLKGQD
LSPQQFLALGKRLGRPEAYYEPMYQHPEVTEIFVSSNVPENGKQIGVPKT
GKFWHADYQFMPDPFGITLIYPQVIPEKNRGTYFIDMGRAYDRLPEDLKK
EISGTYCRHSVRKYFKIRPHDVYRPISEIIEEVERKTPAVVQPTTFTHPM
TGETVLYISEGFTVGIEDQDGKPLDEELLKRLFDATGQLDESFEHDNIHL
QSFEQGDLLVWDNRSLIHRARHTTTPEPTVSYRVTVHDERKLHDGI

Ligand information

• Ligand ID: 7UC
• InChI: InChI=1S/C6H11NO4/c1-4(2-5(8)9)7-3-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1
• InChIKey: VRGLRLBEHJTRMK-SCSAIBSYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(CC(=O)O)NCC(=O)O
  CACTVS 3.385: C[C@H](CC(O)=O)NCC(O)=O
  CACTVS 3.385: C[CH](CC(O)=O)NCC(O)=O
  OpenEye OEToolkits 2.0.6: C[C@H](CC(=O)O)NCC(=O)O
• Formula: C6 H11 N O4
• Name: (3~{R})-3-(2-hydroxy-2-oxoethylamino)butanoic acid
• PDB chain: 6xpa Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6xpa Biochemical and crystallographic investigations into isonitrile formation by a nonheme iron-dependent oxidase/decarboxylase.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): Y96 Y101 T127 G128 F130 D134 K193 R310
• Binding residue (residue number reindexed from 1): Y69 Y74 T100 G101 F103 D107 K166 R283
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): H132 D134 H295 R310
• Catalytic site (residue number reindexed from 1): H105 D107 H268 R283
• Enzyme Commision number: 1.14.11.78: (R)-3-[(carboxymethyl)amino]fatty acid dioxygenase/decarboxylase.

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding
• GO:0051213 dioxygenase activity

External links

• PDB: RCSB:6xpa, PDBe:6xpa, PDBj:6xpa
• PDBsum: 6xpa
• PubMed: 33361191
• UniProt: A0A3B6UEU3|INLPE_STRC4 (3R)-3-[(carboxymethyl)amino]fatty acid oxygenase/decarboxylase (Gene Name=ScoE)