Structure of PDB 4nqr Chain A Binding Site BS01

Receptor Information

>4nqr Chain A (length=364) Species: 240292 (Trichormus variabilis ATCC 29413)

NTIPIGIALAQTSNVALLGQEQVAGAKIAEKYFNDKGGVNGTPIKLIFQD
TAGDEAGTINAFQTLINKDKVVGIVGPTLSQQAFSANPIAERAKVPVVGP
SNTAKGIPEIGDYVARVSAPVSVVAPNSVKAALKQNPNIKKVAVFFAQND
AFSKSETEIFQQTVKDQGLELVTVQKFQTTDTDFQSQATNAINLKPDLVI
ISGLAADGGNLVRQLRELGYQGAIIGGDGLNTSNVFAVCKALCDGVLIAQ
AYSPEYTGEINKAFRQAYVDQYKKEPPQFSAQAFAAVQVYVESLKALDTK
NKVSKIQLPELRTELNKQLLTGKYNTPLGEISFTPIGEVVQKDFYVAQIK
MEKDGSQGKFTFLK

Ligand information

• Ligand ID: ALA
• InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
• InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C(=O)O)N
  CACTVS 3.341: C[CH](N)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)C
  CACTVS 3.341: C[C@H](N)C(O)=O
  OpenEye OEToolkits 1.5.0: C[C@@H](C(=O)O)N
• Formula: C3 H7 N O2
• Name: ALANINE
• ChEMBL: CHEMBL279597
• DrugBank: DB00160
• ZINC: ZINC000004658553
• PDB chain: 4nqr Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4nqr The crystal structure of a solute-binding protein (N280D mutant) from Anabaena variabilis ATCC 29413 in complex with alanine.
• Resolution: 1.09 Å
• Binding residue (original residue number in PDB): L131 S132 S153 N154 T155 F204
• Binding residue (residue number reindexed from 1): L79 S80 S101 N102 T103 F152
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:4nqr, PDBe:4nqr, PDBj:4nqr
• PDBsum: 4nqr
• UniProt: Q3MFZ5