Structure of PDB 6ci9 Chain F Binding Site BS02

Receptor Information

>6ci9 Chain F (length=254) Species: 246196 (Mycolicibacterium smegmatis MC2 155)

HMFTSLEGRSAIVTGGSKGIGRGIAETFANAGVDVVITGRNQDDLDRTVA
DLSGTRGKVTAVRADVTDPEDARRTVAETVSRHGGLDIVCANAGIFPSGR
LEDLTPDDIEQVLGVNFKGTVYIVQAALQALTASGHGRVVVTSSITGPIT
GYPGWSHYGASKAAQLGFLRTAAMELAPKKITINAVLPGNIMTEGLDEMG
QDYLDQMASAIPAGRLGSVADIGNAALFFATDEAAYVTGQTLVVDGGQVL
PESH

Ligand information

• Ligand ID: F3V
• InChI: InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3
• InChIKey: BCDGQXUMWHRQCB-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385
  OpenEye OEToolkits 2.0.6: CC(=O)CN
  ACDLabs 12.01: NCC(=O)C
• Formula: C3 H7 N O
• Name: 1-aminopropan-2-one
• ZINC: ZINC000004658570
• PDB chain: 6ci9 Chain F Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ci9 Structure and Kinetics of the S-(+)-1-Amino-2-propanol Dehydrogenase from the RMM Microcompartment of Mycobacterium smegmatis.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): S143 T145 W154 Y157 G188
• Binding residue (residue number reindexed from 1): S144 T146 W155 Y158 G189
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G18 S143 Y157
• Catalytic site (residue number reindexed from 1): G19 S144 Y158
• Enzyme Commision number: 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004316 3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity
• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:6ci9, PDBe:6ci9, PDBj:6ci9
• PDBsum: 6ci9
• PubMed: 29757625
• UniProt: A0QP46