6EOD

Structure of Reductive Aminase from Aspergillus terreus in complex with NADPH

PDB DOI: https://doi.org/10.2210/pdb6EOD/pdb

Classification: OXIDOREDUCTASE
Organism(s): Aspergillus terreus
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2017-10-09 Released: 2018-10-31
Deposition Author(s): Sharma, M., Mangas-Sanchez, J., Turner, N.J., Grogan, G.
Funding Organization(s): Biotechnology and Biological Sciences Research Council

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.20 Å
R-Value Free: 0.236
R-Value Work: 0.198
R-Value Observed: 0.200

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.2 of the entry. See complete history.

Literature

A Mechanism for Reductive Amination Catalyzed by Fungal Reductive Aminases

Sharma, M., Mangas-Sanchez, J., Turner, N.J., Grogan, G.

(2018) ACS Catal

DOI: https://doi.org/10.1021/acscatal.8b03491

Macromolecule Content

Total Structure Weight: 248.28 kDa
Atom Count: 16,618
Modelled Residue Count: 2,216
Deposited Residue Count: 2,384
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Reductive Aminase	A B C D E [auth F] A, B, C, D, E [auth F], F [auth G], G [auth E], H	298	Aspergillus terreus	Mutation(s): 0 Gene Names: ATEG_08501
UniProt
Find proteins for Q0CCT3 (Aspergillus terreus (strain NIH 2624 / FGSC A1156)) Explore Q0CCT3 Go to UniProtKB: Q0CCT3
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q0CCT3
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
NAP Query on NAP Download Ideal Coordinates CCD File SDF format, chain I [auth A] SDF format, chain J [auth B] SDF format, chain K [auth C] MOL2 format, chain I [auth A] MOL2 format, chain J [auth B] MOL2 format, chain K [auth C]	I [auth A], J [auth B], K [auth C]	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE C₂₁ H₂₈ N₇ O₁₇ P₃ XJLXINKUBYWONI-NNYOXOHSSA-N		Interactions Focus chain I [auth A] Focus chain J [auth B] Focus chain K [auth C] Interactions & Density Focus chain I [auth A] Focus chain J [auth B] Focus chain K [auth C]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.20 Å
R-Value Free: 0.236
R-Value Work: 0.198
R-Value Observed: 0.200
Space Group: P 2₁ 2₁ 2₁

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 75.977	α = 90
b = 85.552	β = 90
c = 355.423	γ = 90

Software Package:

Software Name	Purpose
REFMAC	refinement
xia2	data reduction
XDS	data scaling
MOLREP	phasing

Structure Validation

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Entry History & Funding Information

Deposition Data

Released Date: 2018-10-31

Deposition Author(s):

Funding Organization	Location	Grant Number
Biotechnology and Biological Sciences Research Council	United Kingdom	BB/M006611/1

Revision History (Full details and data files)

Version 1.0: 2018-10-31
Type: Initial release
Version 1.1: 2019-11-13
Changes: Data collection, Database references
Version 1.2: 2024-01-17
Changes: Data collection, Database references, Refinement description

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6EOD

Structure of Reductive Aminase from Aspergillus terreus in complex with NADPH

A Mechanism for Reductive Amination Catalyzed by Fungal Reductive Aminases

Entity ID: 1

UniProt

Entity Groups

Sequence Annotations

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Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)