Structure of PDB 3ip6 Chain A Binding Site BS01

Receptor Information

>3ip6 Chain A (length=348) Species: 176299 (Agrobacterium fabrum str. C58)

MDVVIAVGAPLTGPNAAFGAQIQKGAEQAAKDINAAGGINGEQIKIVLGD
DVSDPKQGISVANKFVADGVKFVVGHFNSGVSIPASEVYAENGILEITPA
ATNPVFTERGLWNTFRTCGRDDQQGGIAGKYLADHFKDAKVAIIHDKTPY
GQGLADETKKAANAAGVTEVMYEGVNVGDKDFSALISKMKEAGVSIIYWG
GLHTEAGLIIRQAADQGLKAKLVSGDGIVSNELASIAGDAVEGTLNTFGP
DPTLRPENKELVEKFKAAGFNPEAYTLYSYAAMQAIAGAAKAAGSVEPEK
VAEALKKGSFPTALGEISFDEKGDPKLPGYVMYEWKKGPDGKFTYIQQ

Ligand information

• Ligand ID: PRO
• InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
• InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1C[C@H](NC1)C(=O)O
  CACTVS 3.341: OC(=O)[C@@H]1CCCN1
  CACTVS 3.341: OC(=O)[CH]1CCCN1
  OpenEye OEToolkits 1.5.0: C1CC(NC1)C(=O)O
  ACDLabs 10.04: O=C(O)C1NCCC1
• Formula: C5 H9 N O2
• Name: PROLINE
• ChEMBL: CHEMBL54922
• DrugBank: DB00172
• ZINC: ZINC000000895360
• PDB chain: 3ip6 Chain A Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ip6 A conserved mechanism of GABA binding and antagonism is revealed by structure-function analysis of the periplasmic binding protein Atu2422 in Agrobacterium tumefaciens.
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): F77 N78 S79 A100 A101 T102 Y150 D226 Y275
• Binding residue (residue number reindexed from 1): F77 N78 S79 A100 A101 T102 Y150 D226 Y275
• Annotation score: 4
• Binding affinity: MOAD: Kd=0.25uM
  PDBbind-CN: -logKd/Ki=6.60,Kd=0.25uM

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

Biological Process

• GO:0006865 amino acid transport

External links

• PDB: RCSB:3ip6, PDBe:3ip6, PDBj:3ip6
• PDBsum: 3ip6
• PubMed: 20630861
• UniProt: Q7CX36