Structure of PDB 4n8g Chain B Binding Site BS01

Receptor Information

>4n8g Chain B (length=321) Species: 290398 (Chromohalobacter israelensis DSM 3043)

ATTLNLSYNGPPDTDKNAVHLFASNLKRLVEEKTDGDIQLKLYPNSMLGE
EQERMEQVINTPSLNIASFAGLSPIVPEIYVSAIPFLFEDYEAAHQFFDE
GDYWNKVEDTLEERTGAELLGVIEEGGFLDFTNSKRPISSPEDFEGLRFR
AMDPSQVALYEAFGASGTPIPWTDTYMALKTNVADGQMNPPMYIIMGSLY
EVQKYLTLANVQYSDQFLIANGEWYDDLSEENRQAIEAAVQEASELNRED
VEKRVDERIQFLADQGMEVIEPTEDELAAFREKGQPAYIEWLTDEQGIDR
AWIEMALEDAGQSDLLANAEN

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: 4n8g Chain B Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4n8g Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
• Resolution: 1.502 Å
• Binding residue (original residue number in PDB): E152 M179 N216 S241 D242 Q243
• Binding residue (residue number reindexed from 1): E125 M152 N189 S214 D215 Q216
• Annotation score: 4

Gene Ontology

Biological Process

• GO:0055085 transmembrane transport

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space

External links

• PDB: RCSB:4n8g, PDBe:4n8g, PDBj:4n8g
• PDBsum: 4n8g
• PubMed: 25540822
• UniProt: Q1QZT7