Structure of PDB 3quh Chain B Binding Site BS01

Receptor Information

>3quh Chain B (length=112) Species: 158878 (Staphylococcus aureus subsp. aureus Mu50)

LTDLQEAHFVVFESEENSESVMDGFVEHPFYTATLNGQKYVVMKTKDDSY
WKDLIVEGKRVTTVSKDPKNNSRTLIFPYIPDKAVYNAIVKVVVANIGYE
GQYHVRIINQDI

Ligand information

• Ligand ID: MNR
• InChI: InChI=1S/C34H34N4O4.Mn/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: UAPHVASSHGRKEN-RGGAHWMASA-L
• SMILES:
  CACTVS 3.370: CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C=C)C8=[N+]7[Mn+3]46[N]2C1=C8)C)c(C=C)c5C)C(=C3CCC(O)=O)C
  OpenEye OEToolkits 1.7.2: Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn@+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C
  OpenEye OEToolkits 1.7.2: Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn+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=C)C8=[N@@+]7[Mn+3]46[N@@]2C1=C8)C)c(C=C)c5C)C(=C3CCC(O)=O)C
  ACDLabs 12.01: O=C(O)CCC5=C(c4cc3C(/C=C)=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Mn+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)/C=C)C)C
• Formula: C34 H32 Mn N4 O4
• Name: PROTOPORPHYRIN IX CONTAINING MN
• PDB chain: 3quh Chain B Residue 3747

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3quh Molecular basis of recognition of antibacterial porphyrins by heme-transporter IsdH-NEAT3 of Staphylococcus aureus.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): E556 S563 V564 M565 F568 Y593 W594 V635 I640 Y642 Y646
• Binding residue (residue number reindexed from 1): E13 S20 V21 M22 F25 Y50 W51 V92 I97 Y99 Y103
• Annotation score: 4

External links

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