Structure of PDB 5mha Chain B Binding Site BS03

Receptor Information

>5mha Chain B (length=308) Species: 523841 (Haloferax mediterranei ATCC 33500)

MHIERLAVDESVGRAMPPQRFIEALSDLGVPVEFAGEDEQFGPGDAVASF
GHRDAFLDADWVHCIRAGYDEFPVGVYEEAGTYLTNSTGIHGTTVGETVA
GYMLTFARRLHAYRDAQHDHAWDLPRYEEPFTLAGERVCVVGLGTLGRGV
VDRAAALGMEVVGVRRSGDPVDNVSTVYTPDRLHEAIADARFVVLATPLT
DETEGMVAAPEFETMREDASLVNVARGPVVVESDLVAALDSGDIAGAALD
VFSEEPLPEDSPLWDFEDVLITPHVSAATSKYHEDVAALIRENIEKIATG
DELTNRVV

Ligand information

• Ligand ID: 7N6
• InChI: InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m1/s1
• InChIKey: NYHNVHGFPZAZGA-RXMQYKEDSA-N
• SMILES:
  OpenEye OEToolkits 3.1.0.0: CCCC[C@H](C(=O)O)O
  OpenEye OEToolkits 3.1.0.0: CCCCC(C(=O)O)O
  CACTVS 3.385: CCCC[CH](O)C(O)=O
  CACTVS 3.385: CCCC[C@@H](O)C(O)=O
• Formula: C6 H12 O3
• Name: (2R)-2-hydroxyhexanoic acid
• ZINC: ZINC000001757853
• PDB chain: 5mha Chain B Residue 408

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5mha Productive ternary complexes of D-2-hydroxyacid dehydrogenase provide insights into the chiral specificity of its reaction mechanism
• Resolution: 1.57 Å
• Binding residue (original residue number in PDB): R66 A67 G68 H91 Y282
• Binding residue (residue number reindexed from 1): R66 A67 G68 H91 Y282
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.1.1.-

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity
• GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
• GO:0031406 carboxylic acid binding
• GO:0051287 NAD binding
• GO:0070402 NADPH binding
• GO:0070404 NADH binding

Biological Process

• GO:0019752 carboxylic acid metabolic process

External links

• PDB: RCSB:5mha, PDBe:5mha, PDBj:5mha
• PDBsum: 5mha
• UniProt: Q2VEQ7|DDH_HALMT D-2-hydroxyacid dehydrogenase (Gene Name=ddh)