Structure of PDB 3mwf Chain A Binding Site BS01

Receptor Information

>3mwf Chain A (length=292) Species: 158879 (Staphylococcus aureus subsp. aureus N315)

TTSIKHAMGTTEIKGKPKRVVTLYQGATDVAVSLGVKPVGAVESWTQKPK
FEYIKNDLKDTKIVGQEPAPNLEEISKLKPDLIVASKVRNEKVYDQLSKI
APTVSTDTVFKFKDTTKLMGKALGKEKEAEDLLKKYDDKVAAFQKDAKAK
YKDAWPLKASVVNFRADHTRIYAGGYAGEILNDLGFKRNKDLQKQVDNGK
DIIQLTSKESIPLMNADHIFVVKSDPNAKDAALVKKTESEWTSSKEWKNL
DAVKNNQVSDDLDEITWNLAGGYKSSLKLIDDLYEKLNIEKQ

Ligand information

• Ligand ID: SE8
• InChI: InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/t8-,16-/m0/s1
• InChIKey: SIAZVTIHOHTZDD-PWJLMRLQSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: C(CC(=O)NCCNC(=O)C[C@](CC(=O)NC[C@@H](C(=O)O)N)(C(=O)O)O)C(=O)C(=O)O
  CACTVS 3.370: N[CH](CNC(=O)C[C](O)(CC(=O)NCCNC(=O)CCC(=O)C(O)=O)C(O)=O)C(O)=O
  CACTVS 3.370: N[C@@H](CNC(=O)C[C@@](O)(CC(=O)NCCNC(=O)CCC(=O)C(O)=O)C(O)=O)C(O)=O
  ACDLabs 12.01: O=C(NCC(C(=O)O)N)CC(O)(C(=O)O)CC(=O)NCCNC(=O)CCC(=O)C(=O)O
  OpenEye OEToolkits 1.7.0: C(CC(=O)NCCNC(=O)CC(CC(=O)NCC(C(=O)O)N)(C(=O)O)O)C(=O)C(=O)O
• Formula: C16 H24 N4 O11
• Name: 5-[(2-{[(3S)-5-{[(2S)-2-amino-2-carboxyethyl]amino}-3-carboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5-dioxopentanoic acid;
  Staphyloferrin B
• ZINC: ZINC000014714810
• PDB chain: 3mwf Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3mwf Staphylococcus aureus SirA specificity for staphyloferrin B is driven by localized conformational change
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): W81 V124 R125 T144 V145 R201 R206 Y208
• Binding residue (residue number reindexed from 1): W45 V88 R89 T108 V109 R165 R170 Y172
• Annotation score: 1

Gene Ontology

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space

External links

• PDB: RCSB:3mwf, PDBe:3mwf, PDBj:3mwf
• PDBsum: 3mwf
• UniProt: A0A0H3JJC6