Structure of PDB 4hdt Chain A Binding Site BS01

Receptor Information

>4hdt Chain A (length=340) Species: 1078020 (Mycolicibacterium thermoresistibile ATCC 19527)

NEDVLVNVEGGVGLLTLNRPKAINSLTHGMVTTMAERLAAWENDDSVRAV
LLTGAGERGLCAGGDVVAIYHSAKADGAEARRFWFDEYRLNAHIGRYPKP
YVSIMDGIVMGGGVGVGAHGNVRVVTDTTKMAMPEVGIGFIPDVGGTYLL
SRAPGKLGLHAALTGAPFSGADAIVMGFADHYVPHDKIDEFTRAVIADGV
DAALAAHAQEPPASPLAEQRSWIDECYTGDTVADIIAALRAHDAPAAGEA
ADLIATRSPIALSVTLESVRRAAKLQSLEDTLRQEYRVSCASLKSHDLVE
GIRAQLVNPKWRPATLAEVTEADVEAYFAPVDPELTFEGE

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 4hdt Chain A Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4hdt Increasing the structural coverage of tuberculosis drug targets.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): E46 H97 E348
• Binding residue (residue number reindexed from 1): E42 H93 E340
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G68 I73 W88 Y92 G116 G119 E139 P146 D147 R287
• Catalytic site (residue number reindexed from 1): G64 I69 W84 Y88 G112 G115 E135 P142 D143 R283
• Enzyme Commision number: 3.1.2.4: 3-hydroxyisobutyryl-CoA hydrolase.

Gene Ontology

Molecular Function

• GO:0003860 3-hydroxyisobutyryl-CoA hydrolase activity
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006574 valine catabolic process

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:4hdt, PDBe:4hdt, PDBj:4hdt
• PDBsum: 4hdt
• PubMed: 25613812
• UniProt: G7CC99