Structure of PDB 3qug Chain A Binding Site BS01

Receptor Information

>3qug Chain A (length=113) Species: 158878 (Staphylococcus aureus subsp. aureus Mu50)

QLTDLQEAHFVVFESEENSESVMDGFVEHPFYTATLNGQKYVVMKTKDDS
YWKDLIVEGKRVTTVSKDPKNNSRTLIFPYIPDKAVYNAIVKVVVANIGY
EGQYHVRIINQDI

Ligand information

• Ligand ID: GIX
• InChI: InChI=1S/C34H34N4O4.Ga/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;+7/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
• InChIKey: XUFWVOPKBVHDTA-RGGAHWMASA-L
• SMILES:
  CACTVS 3.370: CC1=C(CCC(O)=O)C2=CC3=[N@@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@@+]7[Ga+3]46[N@@]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C
  OpenEye OEToolkits 1.7.2: Cc1c2cc3[n+]4c(cc5c(c(c6n5[Ga+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C
  CACTVS 3.370: CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Ga+3]46[N]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C
• Formula: C34 H32 Ga N4 O4
• Name: PROTOPORPHYRIN IX CONTAINING GA
• PDB chain: 3qug Chain A Residue 700

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3qug Molecular basis of recognition of antibacterial porphyrins by heme-transporter IsdH-NEAT3 of Staphylococcus aureus.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): E556 S563 V564 F568 Y593 W594 V635 I640 Y642 Y646
• Binding residue (residue number reindexed from 1): E14 S21 V22 F26 Y51 W52 V93 I98 Y100 Y104
• Annotation score: 4
• Binding affinity: MOAD: Kd=2.6uM

External links

• PDB: RCSB:3qug, PDBe:3qug, PDBj:3qug
• PDBsum: 3qug
• PubMed: 21797259
• UniProt: Q931P4|ISDH_STAAM Iron-regulated surface determinant protein H (Gene Name=isdH)