Structure of PDB 6l6w Chain A Binding Site BS02

Receptor Information

>6l6w Chain A (length=294) Species: 116188 (Streptomyces coeruleorubidus)

RMQIDEQPGNAIGAAVEGFDHATASDADIDALKSTIYTKKIAVLKGQDLS
PQQFLALGKRLGRPEAYYEPMYQHPEVTEIFVSSNVPENGKQIGVPKTGK
FWHADYQFMPDPFGITLIYPQVIPEKNRGTYFIDMGRAYDRLPEDLKKEI
SGTYCRHSVRKYFKIRPHDVYRPISEIIEEVERKTPAVVQPTTFTHPMTG
ETVLYISEGFTVGIEDQDGKPLDEELLKRLFDATGQLDESFEHDNIHLQS
FEQGDLLVWDNRSLIHRARHTTTPEPTVSYRVTVHDERKLHDGI

Ligand information

• Ligand ID: E79
• InChI: InChI=1S/C6H11NO5/c1-3(2-4(8)9)7-5(10)6(11)12/h3,5,7,10H,2H2,1H3,(H,8,9)(H,11,12)/t3-,5-/m1/s1
• InChIKey: JHNXGAXXJGEJGB-NQXXGFSBSA-N
• SMILES:
  CACTVS 3.385: C[CH](CC(O)=O)N[CH](O)C(O)=O
  OpenEye OEToolkits 2.0.7: C[C@H](CC(=O)O)N[C@@H](C(=O)O)O
  OpenEye OEToolkits 2.0.7: CC(CC(=O)O)NC(C(=O)O)O
  CACTVS 3.385: C[C@H](CC(O)=O)N[C@H](O)C(O)=O
• Formula: C6 H11 N O5
• Name: (3R)-3-[[(1R)-1,2-bis(oxidanyl)-2-oxidanylidene-ethyl]amino]butanoic acid
• PDB chain: 6l6w Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6l6w Pathway from N-Alkylglycine to Alkylisonitrile Catalyzed by Iron(II) and 2-Oxoglutarate-Dependent Oxygenases.
• Resolution: 2.17 Å
• Binding residue (original residue number in PDB): Y96 Y101 T127 G128 F130 D134 Y135 K193 R310
• Binding residue (residue number reindexed from 1): Y67 Y72 T98 G99 F101 D105 Y106 K164 R281
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): H132 D134 K193 T214 H295 R310
• Catalytic site (residue number reindexed from 1): H103 D105 K164 T185 H266 R281
• 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:6l6w, PDBe:6l6w, PDBj:6l6w
• PDBsum: 6l6w
• PubMed: 32074393
• UniProt: A0A3B6UEU3|INLPE_STRC4 (3R)-3-[(carboxymethyl)amino]fatty acid oxygenase/decarboxylase (Gene Name=ScoE)