Structure of PDB 3wmx Chain A Binding Site BS02

Receptor Information

>3wmx Chain A (length=310) Species: 381666 (Cupriavidus necator H16)

GKPKILIVGANGQIGSELALALAERYGRTNVITSDVVPTGRHVHLTHEML
NATDRGELATVVERHGITQVYLLAAALSATGEKAPQWAWNLNMTSLLNVL
ELARQTGLERVFWPSSIAAFGPTTPAGQTPQKTVMEPTTVYGISKQAGEG
WCRWYHANHGVDVRSVRYPGLISHKTPPGGGTTDYAVDIFHAAVTGEPYT
CFLKEDEALPMMYMPDAIRATIELMEAPADKLSERGSYNIAGMSFTPAQI
AAAIREQVPGFQIRYEPDYRQAIAQGWPDSIDDSVARADWGWKAQYGLKE
MVADMLANLK

Ligand information

• Ligand ID: THR
• InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
• InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)C(N)C(O)C
  OpenEye OEToolkits 1.5.0: CC(C(C(=O)O)N)O
  CACTVS 3.341: C[CH](O)[CH](N)C(O)=O
  CACTVS 3.341: C[C@@H](O)[C@H](N)C(O)=O
  OpenEye OEToolkits 1.5.0: C[C@H]([C@@H](C(=O)O)N)O
• Formula: C4 H9 N O3
• Name: THREONINE
• ChEMBL: CHEMBL291747
• DrugBank: DB00156
• ZINC: ZINC000000895103
• PDB chain: 3wmx Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3wmx Binding of NAD+ and L-Threonine Induces Stepwise Structural and Flexibility Changes in Cupriavidus necator L-Threonine Dehydrogenase
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): L80 S81 Y144 G184 T186 W280
• Binding residue (residue number reindexed from 1): L77 S78 Y141 G181 T183 W277
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 5.3.-.-

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0008743 L-threonine 3-dehydrogenase activity
• GO:0016853 isomerase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006567 threonine catabolic process

External links

• PDB: RCSB:3wmx, PDBe:3wmx, PDBj:3wmx
• PDBsum: 3wmx
• PubMed: 24558034
• UniProt: Q0K312