Structure of PDB 3g53 Chain A Binding Site BS03

Receptor Information

>3g53 Chain A (length=145)

SVYDAAAQLTADVKKDLRDSWKVIGSDKKGNGVALMTTLFADNQETIGYF
KRLGDVSQGMANDKLRGHSITLMYALQNFIDQLDNPDDLVCVVEKFAVNH
ITRKISAAEFGKINGPIKKVLASKNFGDKYANAWAKLVAVVQAAL

Ligand information

• Ligand ID: LT1
• InChI: InChI=1S/C9H11Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: XZBXAYCCBFTQHH-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)CCCCl
  ACDLabs 10.04
  CACTVS 3.341: ClCCCc1ccccc1
• Formula: C9 H11 Cl
• Name: (3-chloropropyl)benzene
• ChEMBL: CHEMBL1234093
• ZINC: ZINC000001747835
• PDB chain: 3g53 Chain A Residue 150

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3g53 Ligand migration and cavities within Scapharca Dimeric HbI: studies by time-resolved crystallo-graphy, Xe binding, and computational analysis.
• Resolution: 1.64 Å
• Binding residue (original residue number in PDB): S21 W22 I25 N32 L36 M74 V121 L122 W135
• Binding residue (residue number reindexed from 1): S20 W21 I24 N31 L35 M73 V120 L121 W134
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0005344 oxygen carrier activity
• GO:0019825 oxygen binding
• GO:0020037 heme binding
• GO:0042802 identical protein binding
• GO:0046872 metal ion binding

Biological Process

• GO:0001666 response to hypoxia
• GO:0015671 oxygen transport

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:3g53, PDBe:3g53, PDBj:3g53
• PDBsum: 3g53
• PubMed: 19913484
• UniProt: P02213|GLB1_ANAIN Globin-1