Structure of PDB 6vwq Chain A Binding Site BS02

Receptor Information

>6vwq Chain A (length=325) Species: 1890 (Streptomyces antibioticus)

SHMMMTVVDCSEYSADLLALASRLPRIPRQDLYGFLDAAHEAAGDLPEGL
GTALDRFNADGSHDGYLMLRGLPVEDDDDLPATPTSTPAPVDRPLQNMEA
MLAVIGRRLGLHTGYRELRSGTVYHDVYPSPGAHHLSSETSETLLEFHTE
MAYHVLQPNYVMLACSRADHERKAATLVGSIRKALPLIPEEVRARLFDRP
MPCCVDVAFRGNPGAIANVKPLYGDPRDPFLGYDRELLAPREPDDVEAVA
VLSKALDEVSEAVRLTPGDLLVVDNFRTTHARTPFSPRWDGKDRWLHRVY
IRTDRNDQLSGGERAGDVVDFSPRR

Ligand information

• Ligand ID: RQJ
• InChI: InChI=1S/C8H14N2O3/c9-4-1-2-6(8(12)13)10-5-3-7(10)11/h6H,1-5,9H2,(H,12,13)/t6-/m0/s1
• InChIKey: WVWZICZAWWGULB-LURJTMIESA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C1CN(C1=O)[C@@H](CCCN)C(=O)O
  ACDLabs 12.01: N1(C(C(=O)O)CCCN)C(=O)CC1
  CACTVS 3.385: NCCC[C@H](N1CCC1=O)C(O)=O
  OpenEye OEToolkits 2.0.7: C1CN(C1=O)C(CCCN)C(=O)O
  CACTVS 3.385: NCCC[CH](N1CCC1=O)C(O)=O
• Formula: C8 H14 N2 O3
• Name: deoxyproclavaminic acid;
  (2S)-5-amino-2-(2-oxoazetidin-1-yl)pentanoic acid
• PDB chain: 6vwq Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6vwq X-ray crystal structure of clavaminate synthase with vanadyl, succinate, and deoxyproclavaminic acid
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): L114 R115 L132 S133 S134 H144 E146 D202
• Binding residue (residue number reindexed from 1): L118 R119 L136 S137 S138 H148 E150 D206
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 1.14.11.21: clavaminate synthase.

Gene Ontology

Molecular Function

• GO:0005506 iron ion binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0017000 antibiotic biosynthetic process

External links

• PDB: RCSB:6vwq, PDBe:6vwq, PDBj:6vwq
• PDBsum: 6vwq
• UniProt: I0CBY7