Structure of PDB 4ngu Chain A Binding Site BS01

Receptor Information

>4ngu Chain A (length=317) Species: 207559 (Oleidesulfovibrio alaskensis G20)

MAAAMTVKMSYNGPPSLEDNAVHAFATTFKELVEKESGGGIVIDLYPNSQ
LGNEQQRMEQVMTGPMINVASFGGMETVFPEMFATNVPFMFESYAAAHEF
FDNSSFMDKAGKELRSRTGIELLAVVEEGGFIAFTSKKPVRSPADFKGMK
FRAMDASQVAMYEAFGASGTPIPWTEVYLALKTGVADGQMNPPTYIIIGS
LYEVQDHLTLANVQYSDQFLLINGELLDSLPDSQRQVIRKAAHEANVKTR
QFVESQVDERVKFLASKGMTVYTPTAEELAQFKELGSPSYIKWLSGQIDT
AWIDHAMEDARKANEAV

Ligand information

• Ligand ID: DAL
• InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
• InChIKey: QNAYBMKLOCPYGJ-UWTATZPHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C(=O)O)N
  CACTVS 3.341: C[CH](N)C(O)=O
  CACTVS 3.341: C[C@@H](N)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)C
  OpenEye OEToolkits 1.5.0: C[C@H](C(=O)O)N
• Formula: C3 H7 N O2
• Name: D-ALANINE
• ChEMBL: CHEMBL66693
• DrugBank: DB01786
• ZINC: ZINC000004658556
• PDB chain: 4ngu Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ngu Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): E156 M182 N219 S244 Q246
• Binding residue (residue number reindexed from 1): E128 M154 N191 S216 Q218
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

Biological Process

• GO:0055085 transmembrane transport

External links

• PDB: RCSB:4ngu, PDBe:4ngu, PDBj:4ngu
• PDBsum: 4ngu
• PubMed: 25540822
• UniProt: Q311Q1