8B4G

Structure of a fungal LPMO bound to ligands

PDB DOI: https://doi.org/10.2210/pdb8B4G/pdb

Classification: OXIDOREDUCTASE
Organism(s): Thermoascus aurantiacus
Expression System: Aspergillus oryzae
Mutation(s): No

Deposited: 2022-09-20 Released: 2024-04-03
Deposition Author(s): Banerjee, S., Huang, Z., Brander, S., Johansen, K.S., Lo Leggio, L.
Funding Organization(s): Novo Nordisk Foundation, Danish Council for Independent Research, Swedish Research Council

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.50 Å
R-Value Free: 0.181
R-Value Work: 0.149

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.0 of the entry. See complete history.

Literature

Structure of a fungal LPMO bound to ligands

Banerjee, S., Huang, Z., Brander, S., Johansen, K.S., Lo Leggio, L.

To be published.

Macromolecule Content

Total Structure Weight: 25.01 kDa
Atom Count: 2,155
Modelled Residue Count: 228
Deposited Residue Count: 228
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Gh61 isozyme a	A [auth AAA]	228	Thermoascus aurantiacus	Mutation(s): 0 EC: 3.2.1.4 (PDB Primary Data), 1.14.99.56 (UniProt)
UniProt
Find proteins for G3XAP7 (Thermoascus aurantiacus) Explore G3XAP7 Go to UniProtKB: G3XAP7
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	G3XAP7
Glycosylation
Glycosylation Sites: 1	Glycosylation Focus chain A [auth AAA]
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 5 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
NAG Query on NAG Download Ideal Coordinates CCD File SDF format, chain C [auth AAA] MOL2 format, chain C [auth AAA] mmCIF format, chain C [auth AAA]	C [auth AAA]	2-acetamido-2-deoxy-beta-D-glucopyranose C₈ H₁₅ N O₆ OVRNDRQMDRJTHS-FMDGEEDCSA-N		Interactions Focus chain C [auth AAA] Interactions & Density Focus chain C [auth AAA]
2HA (Subject of Investigation/LOI) Query on 2HA Download Ideal Coordinates CCD File SDF format, chain E [auth AAA] MOL2 format, chain E [auth AAA] mmCIF format, chain E [auth AAA]	E [auth AAA]	Dihydroxyacetone C₃ H₆ O₃ RXKJFZQQPQGTFL-UHFFFAOYSA-N		Interactions Focus chain E [auth AAA] Interactions & Density Focus chain E [auth AAA]
AKR Query on AKR Download Ideal Coordinates CCD File SDF format, chain D [auth AAA] SDF format, chain F [auth AAA] MOL2 format, chain D [auth AAA] MOL2 format, chain F [auth AAA] mmCIF format, chain D [auth AAA] mmCIF format, chain F [auth AAA]	D [auth AAA], F [auth AAA]	ACRYLIC ACID C₃ H₄ O₂ NIXOWILDQLNWCW-UHFFFAOYSA-N		Interactions Focus chain D [auth AAA] Focus chain F [auth AAA] Interactions & Density Focus chain D [auth AAA] Focus chain F [auth AAA]
CU Query on CU Download Ideal Coordinates CCD File SDF format, chain B [auth AAA] MOL2 format, chain B [auth AAA] mmCIF format, chain B [auth AAA]	B [auth AAA]	COPPER (II) ION Cu JPVYNHNXODAKFH-UHFFFAOYSA-N		Interactions Focus chain B [auth AAA] Interactions & Density Focus chain B [auth AAA]
CL Query on CL Download Ideal Coordinates CCD File SDF format, chain G [auth AAA] SDF format, chain H [auth AAA] MOL2 format, chain G [auth AAA] MOL2 format, chain H [auth AAA] mmCIF format, chain G [auth AAA] mmCIF format, chain H [auth AAA]	G [auth AAA], H [auth AAA]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain G [auth AAA] Focus chain H [auth AAA] Interactions & Density Focus chain G [auth AAA] Focus chain H [auth AAA]