Structure of PDB 1qx6 Chain A Binding Site BS01

Receptor Information

>1qx6 Chain A (length=214) Species: 1280 (Staphylococcus aureus)

EDKQERANYEKLQQKFQMLMSKHQAHVRPQFESLEKINKDIVGWIKLSGT
SLNYPVLQGKTNHDYLNLDFEREHRRKGSIFMDFRNELKNLNHNTILYGH
HVGDNTMFDVLEDYLKQSFYEKHKIIEFDNKYGKYQLQVFSAYKTTTKDN
YIRTDFENDQDYQQFLDETKRKSVINSDVNVTVKDRIMTLSTCEDAYSET
TKRIVVVAKIIKVS

Ligand information

• Ligand ID: E64
• InChI: InChI=1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/t10-,11-/m0/s1
• InChIKey: QPQNJAXBPHVASB-QWRGUYRKSA-O
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)C[C@@H](C(=O)NCCCCNC(=[NH2+])N)NC(=O)[C@H](CC(=O)O)O
  OpenEye OEToolkits 1.5.0: CC(C)CC(C(=O)NCCCCNC(=[NH2+])N)NC(=O)C(CC(=O)O)O
  CACTVS 3.341: CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
  CACTVS 3.341: CC(C)C[CH](NC(=O)[CH](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
  ACDLabs 10.04: O=C(O)CC(O)C(=O)NC(C(=O)NCCCCNC(=[NH2+])\N)CC(C)C
• Formula: C15 H30 N5 O5
• Name: N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE
• DrugBank: DB04276
• PDB chain: 1qx6 Chain A Residue 245

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1qx6 The structure of sortase B, a cysteine transpeptidase that tethers surface protein to the Staphylococcus aureus cell wall
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): N92 F114 Y128 I182 T222 C223 R233
• Binding residue (residue number reindexed from 1): N62 F84 Y98 I152 T192 C193 R203
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.4.22.71: sortase B.

External links

• PDB: RCSB:1qx6, PDBe:1qx6, PDBj:1qx6
• PDBsum: 1qx6
• PubMed: 14725770
• UniProt: Q2FZE3|SRTB_STAA8 Sortase B (Gene Name=srtB)