5DIJ

The crystal structure of CT

PDB DOI: https://doi.org/10.2210/pdb5DIJ/pdb

Classification: UNKNOWN FUNCTION
Organism(s): Penicillium aethiopicum
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2015-09-01 Released: 2016-09-07
Deposition Author(s): Zhang, J.R., Tang, Y., Zhou, J.H.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.70 Å
R-Value Free: 0.262
R-Value Work: 0.204
R-Value Observed: 0.207

wwPDB Validation 3D Report Full Report

This is version 1.3 of the entry. See complete history.

Literature

Structural basis of nonribosomal peptide macrocyclization in fungi

Zhang, J., Liu, N., Cacho, R.A., Gong, Z., Liu, Z., Qin, W., Tang, C., Tang, Y., Zhou, J.

(2016) Nat Chem Biol 12: 1001-1003

PubMed: 27748753 Search on PubMedSearch on PubMed Central
DOI: https://doi.org/10.1038/nchembio.2202
Primary Citation of Related Structures:
5DIJ, 5DLK, 5EGF, 5EJD

PubMed Abstract:
Nonribosomal peptide synthetases (NRPSs) in fungi biosynthesize important pharmaceutical compounds, including penicillin, cyclosporine and echinocandin. To understand the fungal strategy of forging the macrocyclic peptide linkage, we determined the crystal structures of the terminal condensation-like (C _T) domain and the holo thiolation (T)-C _T complex of Penicillium aethiopicum TqaA. The first, to our knowledge, structural depiction of the terminal module in a fungal NRPS provides a molecular blueprint for generating new macrocyclic peptide natural products.

Organizational Affiliation

State Key Laboratory of Bio-organic and Natural Products Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai 200032, China.

Macromolecule Content

Total Structure Weight: 54.75 kDa
Atom Count: 3,572
Modelled Residue Count: 441
Deposited Residue Count: 486
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
TqaA	A	486	Penicillium aethiopicum	Mutation(s): 0
UniProt
Find proteins for F1CWE4 (Penicillium aethiopicum) Explore F1CWE4 Go to UniProtKB: F1CWE4
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	F1CWE4
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 format, chain B [auth A]	B [auth A]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]
CL Query on CL Download Ideal Coordinates CCD File SDF format, chain C [auth A] MOL2 format, chain C [auth A]	C [auth A]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain C [auth A] Interactions & Density Focus chain C [auth A]