Structure of PDB 6hdy Chain A Binding Site BS01

Receptor Information

>6hdy Chain A (length=474) Species: 391953 (Aquincola tertiaricarbonis)

SGMEEWNFPVEYDENYLPPADSRYWFPRRETMPAAERDKAILGRLQQVCQ
YAWEHAPFYRRKWEEAGFQPSQLKSLEDFEARVPVVKKTDLRESQAAHPP
FGDYVCVPNSEIFHVHGTSRPTAFGIGRADWRAIANAHARIMWGMGIRPG
DLVCVAAVFSLYMGSWGALAGAERLRAKAFPFGAGAPGMSARLVQWLDTM
KPAAFYGTPSYAIHLAEVAREEKLNPRNFGLKCLFFSGEPGASVPGVKDR
IEEAYGAKVYDCGSMAEMSPFMNVAGTEQSNDGMLCWQDIIYTEVCDPAN
MRRVPYGQRGTPVYTHLERTSQPMIRLLSGDLTLWTNDENPCGRTYPRLP
QGIFGRIDDMFTIRGENIYPSEIDAALNQMSGYGGEHRIVITRESAMDEL
LLRVEPSESVHAAGAAALETFRTEASHRVQTVLGVRAKVELVAPNSIART
DFKARRVIDDREVFRALNQQLQSS

Ligand information

• Ligand ID: 3HL
• InChI: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1
• InChIKey: WHBMMWSBFZVSSR-VKHMYHEASA-N
• SMILES:
  ACDLabs 10.04: O=C(O)CC(O)C
  CACTVS 3.341: C[C@H](O)CC(O)=O
  CACTVS 3.341: C[CH](O)CC(O)=O
  OpenEye OEToolkits 1.5.0: CC(CC(=O)O)O
  OpenEye OEToolkits 1.5.0: C[C@@H](CC(=O)O)O
• Formula: C4 H8 O3
• Name: (3S)-3-HYDROXYBUTANOIC ACID
• ChEMBL: CHEMBL1162497
• ZINC: ZINC000000901665
• PDB chain: 6hdy Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hdy Structures of 2-Hydroxyisobutyric Acid-CoA Ligase Reveal Determinants of Substrate Specificity and Describe a Multi-Conformational Catalytic Cycle.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): Y164 S239 G265 S266 M267 A268 F273
• Binding residue (residue number reindexed from 1): Y162 S237 G263 S264 M265 A266 F271
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 6.2.1.-

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016874 ligase activity

External links

• PDB: RCSB:6hdy, PDBe:6hdy, PDBj:6hdy
• PDBsum: 6hdy
• PubMed: 31145912
• UniProt: I3VE75