6H7P

Reductive Aminase from Aspergillus terreus in complex with NADPH4, cyclohexanone and allyl amine

PDB DOI: https://doi.org/10.2210/pdb6H7P/pdb

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

Deposited: 2018-07-31 Released: 2019-04-03
Deposition Author(s): Sharma, M., Grogan, G., Mangas-Sanchez, J., Turner, N.J.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.79 Å
R-Value Free: 0.272
R-Value Work: 0.247
R-Value Observed: 0.249

Starting Model: experimental
View more details

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.1 of the entry. See complete history.

Literature

Structure of Reductive Aminase from Aspergillus terreus

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: 63.22 kDa
Atom Count: 4,337
Modelled Residue Count: 565
Deposited Residue Count: 596
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Reductive Aminase	A, B	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 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
FVH (Subject of Investigation/LOI) Query on FVH Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain G [auth B] MOL2 format, chain C [auth A] MOL2 format, chain G [auth B] mmCIF format, chain C [auth A] mmCIF format, chain G [auth B]	C [auth A], G [auth B]	[[(2~{R},3~{S},4~{R},5~{R})-5-[(3~{R})-3-aminocarbonylpiperidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate C₂₁ H₃₄ N₇ O₁₇ P₃ ABXQRXCWDXMXKA-MTKBYBFRSA-N		Interactions Focus chain C [auth A] Focus chain G [auth B] Interactions & Density Focus chain C [auth A] Focus chain G [auth B]
CYH Query on CYH Download Ideal Coordinates CCD File SDF format, chain F [auth B] MOL2 format, chain F [auth B] mmCIF format, chain F [auth B]	F [auth B]	CYCLOHEXANONE C₆ H₁₀ O JHIVVAPYMSGYDF-UHFFFAOYSA-N		Interactions Focus chain F [auth B] Interactions & Density Focus chain F [auth B]
AYE (Subject of Investigation/LOI) Query on AYE Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain E [auth A] MOL2 format, chain D [auth A] MOL2 format, chain E [auth A] mmCIF format, chain D [auth A] mmCIF format, chain E [auth A]	D [auth A], E [auth A]	prop-2-en-1-amine C₃ H₇ N VVJKKWFAADXIJK-UHFFFAOYSA-N		Interactions Focus chain D [auth A] Focus chain E [auth A] Interactions & Density Focus chain D [auth A] Focus chain E [auth A]