Structure of PDB 4pag Chain A Binding Site BS01

Receptor Information

>4pag Chain A (length=323) Species: 525898 (Sulfurospirillum deleyianum DSM 6946)

ESRTFLDVSNKPIVLPEHITRIYGSAPPISFMIYVIDDTPLIGVNSPQTN
KDNNNGEKFLSKHFMELPILGGWHGNNIPNLEAILAAKPDVIITWDTPLL
NEKTAKDLARISIPALKVNIDDSQNYPEVFRYLGRVMQKEERANALANMA
QTYLDELKTFVASIPEKERTKVYYAEGDFGLQTECDRSFHSEPLALAGGN
LVHKCVQNSVVGLQEVSFEQIILYDPEVIIVQNPTFYKTVFREKKWAVLK
AVQNKKVYLVPKSPFNWTDRPPSFMRILGAHWIASKLYPTRYPYKIEDKV
KAFYQLFFGVELSNEDLKTYFKL

Ligand information

• Ligand ID: HIS
• InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1
• InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-O
• SMILES:
  OpenEye OEToolkits 1.5.0: c1c([nH+]c[nH]1)CC(C(=O)O)N
  CACTVS 3.341: N[CH](Cc1c[nH]c[nH+]1)C(O)=O
  CACTVS 3.341: N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)Cc1cnc[nH+]1
  OpenEye OEToolkits 1.5.0: c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N
• Formula: C6 H10 N3 O2
• Name: HISTIDINE
• PDB chain: 4pag Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4pag Crystal structure of ABC transporter solute binding protein from Sulfurospirillum deleyianum DSM 6946
• Resolution: 1.901 Å
• Binding residue (original residue number in PDB): L276 K279 Y337 F338 K339
• Binding residue (residue number reindexed from 1): L259 K262 Y320 F321 K322
• Annotation score: 4

External links

• PDB: RCSB:4pag, PDBe:4pag, PDBj:4pag
• PDBsum: 4pag
• UniProt: D1B4R1