Structure of PDB 1uka Chain A Binding Site BS01

Receptor Information

>1uka Chain A (length=271) Species: 294 (Pseudomonas fluorescens)

NLEIGKSILAAGVLTNYHDVGEGQPVILIHGSGPGVSAYANWRLTIPALS
KFYRVIAPDMVGFGFTDRPENYNYSKDSWVDHIIGIMDALEIEKAHIVGN
AFGGGLAIATALRYSERVDRMVLMGAAGTRFDVTEGLNAVWGYTPSIENM
RNLLDIFAYDRSLVTDELARLRYEASIQPGFQESFSSMFPEPRQRWIDAL
ASSDEDIKTLPNETLIIHGREDQVVPLSSSLRLGELIDRAQLHVFGRCGH
WTQIEQTDRFNRLVVEFFNEA

Ligand information

• Ligand ID: SMB
• InChI: InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1
• InChIKey: WLAMNBDJUVNPJU-BYPYZUCNSA-N
• SMILES:
  OpenEye OEToolkits 1.7.5: CC[C@H](C)C(=O)O
  CACTVS 3.385: CC[CH](C)C(O)=O
  CACTVS 3.385: CC[C@H](C)C(O)=O
  OpenEye OEToolkits 1.7.5: CCC(C)C(=O)O
  ACDLabs 10.04: O=C(O)C(C)CC
• Formula: C5 H10 O2
• Name: 2-METHYLBUTANOIC ACID
• ChEMBL: CHEMBL1162482
• ZINC: ZINC000000391203
• PDB chain: 1uka Chain A Residue 1300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1uka A Series of Crystal Structures of a meta-Cleavage Product Hydrolase from Pseudomonas fluorescens IP01 (CumD) Complexed with Various Cleavage Products
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): S34 A103 F104 W143 V226 H252
• Binding residue (residue number reindexed from 1): S32 A101 F102 W141 V224 H250
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S34 G35 G37 N102 A103 F104 G127 V142 R174 F187 D224 H252 W253
• Catalytic site (residue number reindexed from 1): S32 G33 G35 N100 A101 F102 G125 V140 R172 F185 D222 H250 W251
• Enzyme Commision number: 3.7.1.9: 2-hydroxymuconate-6-semialdehyde hydrolase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0016787 hydrolase activity

External links

• PDB: RCSB:1uka, PDBe:1uka, PDBj:1uka
• PDBsum: 1uka
• PubMed: 15784976
• UniProt: P96965