Structure of PDB 5mua Chain B Binding Site BS06

Receptor Information

>5mua Chain B (length=275)

SFQGHGIYYIASAYVANTRLALSEDSSANKSPDVIISSDAVDPLNNLWLI
EPVGEADTYTVRNAFAGSYMDLAGHAATDGTAIIGYRPTGGDNQKWIISQ
WKIKSKETGTFVTLLNGTVVGWQNITNNTSQNWTFQKLSQTGANVHATLL
ACPALRQDFKSYLSDGLYLVLTRDQISSIWQASGLGSTPWRSEIFDCDDF
ATVFKGAVAKWGNENFKANGFALLCGLMFGSKSSGAHAYNWFVERGNFST
VTFFEPQNGTYSANAWDYKAYFGLF

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: 5mua Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5mua Family of Papain-Like Fungal Chimerolectins with Distinct Ca(2+)-Dependent Activation Mechanism.
• Resolution: 1.49 Å
• Binding residue (original residue number in PDB): W201 D207 C208 D209 F240 H248
• Binding residue (residue number reindexed from 1): W190 D196 C197 D198 F229 H237
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding
• GO:0046872 metal ion binding

External links

• PDB: RCSB:5mua, PDBe:5mua, PDBj:5mua
• PDBsum: 5mua
• PubMed: 28665586
• UniProt: Q75WT9