Structure of PDB 3qzp Chain B Binding Site BS01

Receptor Information

>3qzp Chain B (length=125) Species: 158879 (Staphylococcus aureus subsp. aureus N315)

HMSQATSQPINFQVQKDGSSEKSHMDDYMQHPGKVIKQNNKYYFQTVLNN
ASFWKEYKFYNANNQELATTVVNDNKKADTRTINVAVEPGYKSLTTKVHI
VVPQINYNHRYTTHLEFEKAIPTLA

Ligand information

• Ligand ID: COH
• InChI: InChI=1S/C34H34N4O4.Co/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
• InChIKey: AQTFKGDWFRRIHR-RGGAHWMASA-L
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Co]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7=C2)C=C)C)C)CCC(=O)O
  CACTVS 3.385: CC1=C(CCC(O)=O)C2=Cc3n4[Co][N@@]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C)C=C)C
  CACTVS 3.385: CC1=C(CCC(O)=O)C2=Cc3n4[Co][N]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C)C=C)C
• Formula: C34 H32 Co N4 O4
• Name: PROTOPORPHYRIN IX CONTAINING CO
• PDB chain: 3qzp Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3qzp Iron-Coordinating Tyrosine Is a Key Determinant of NEAT Domain Heme Transfer.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): K75 S82 H83 M84 Y87 W113 I159 Y166 Y170
• Binding residue (residue number reindexed from 1): K16 S23 H24 M25 Y28 W54 I100 Y107 Y111
• Annotation score: 4

External links

• PDB: RCSB:3qzp, PDBe:3qzp, PDBj:3qzp
• PDBsum: 3qzp
• PubMed: 21893067
• UniProt: Q7A655|ISDA_STAAN Iron-regulated surface determinant protein A (Gene Name=isdA)