4K8E | pdb_00004k8e

OYE1-W116V complexed with the aromatic product of (R)-carvone dismutation

PDB DOI: https://doi.org/10.2210/pdb4K8E/pdb

Classification: OXIDOREDUCTASE
Organism(s): Saccharomyces pastorianus
Expression System: Escherichia coli BL21(DE3)
Mutation(s): Yes

Deposited: 2013-04-18 Released: 2013-10-09
Deposition Author(s): Sullivan, B., Pompeu, Y.A., Stewart, J.D.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.27 Å
R-Value Free:
0.127 (Depositor), 0.120 (DCC)
R-Value Work:
0.107 (Depositor), 0.110 (DCC)
R-Value Observed:
0.109 (Depositor)

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

X‑ray Crystallography Reveals How Subtle Changes Control the Orientation of Substrate Binding in an Alkene Reductase

Pompeu, Y.A., Sullivan, B., Stewart, J.D.

(2013) ACS Catal 3: 2376-2390

DOI: https://doi.org/10.1021/cs400622e

Macromolecule Content

Total Structure Weight: 46.51 kDa
Atom Count: 4,064
Modeled Residue Count: 399
Deposited Residue Count: 400
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
NADPH dehydrogenase 1	A	400	Saccharomyces pastorianus	Mutation(s): 1 Gene Names: OYE1 EC: 1.6.99.1
UniProt
Find proteins for Q02899 (Saccharomyces pastorianus) Explore Q02899 Go to UniProtKB: Q02899
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q02899
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 7 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
FMN Query on FMN Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 format, chain B [auth A] mmCIF format, chain B [auth A]	B [auth A]	FLAVIN MONONUCLEOTIDE C₁₇ H₂₁ N₄ O₉ P FVTCRASFADXXNN-SCRDCRAPSA-N		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]
PGE Query on PGE Download Ideal Coordinates CCD File SDF format, chain J [auth A] SDF format, chain O [auth A] SDF format, chain P [auth A] SDF format, chain M [auth A] MOL2 format, chain J [auth A] MOL2 format, chain O [auth A] MOL2 format, chain P [auth A] MOL2 format, chain M [auth A] mmCIF format, chain J [auth A] mmCIF format, chain O [auth A] mmCIF format, chain P [auth A] mmCIF format, chain M [auth A]	J [auth A], M [auth A], O [auth A], P [auth A]	TRIETHYLENE GLYCOL C₆ H₁₄ O₄ ZIBGPFATKBEMQZ-UHFFFAOYSA-N		Interactions Focus chain J [auth A] Focus chain M [auth A] Focus chain O [auth A] Focus chain P [auth A] Interactions & Density Focus chain J [auth A] Focus chain M [auth A] Focus chain O [auth A] Focus chain P [auth A]
0WV Query on 0WV Download Ideal Coordinates CCD File SDF format, chain E [auth A] MOL2 format, chain E [auth A] mmCIF format, chain E [auth A]	E [auth A]	2-methyl-5-(prop-1-en-2-yl)phenol C₁₀ H₁₂ O HHTWOMMSBMNRKP-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Interactions & Density Focus chain E [auth A]
PEG Query on PEG Download Ideal Coordinates CCD File SDF format, chain H [auth A] MOL2 format, chain H [auth A] mmCIF format, chain H [auth A]	H [auth A]	DI(HYDROXYETHYL)ETHER C₄ H₁₀ O₃ MTHSVFCYNBDYFN-UHFFFAOYSA-N		Interactions Focus chain H [auth A] Interactions & Density Focus chain H [auth A]
CL Query on CL Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain G [auth A] MOL2 format, chain D [auth A] MOL2 format, chain G [auth A] mmCIF format, chain D [auth A] mmCIF format, chain G [auth A]	D [auth A], G [auth A]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain D [auth A] Focus chain G [auth A] Interactions & Density Focus chain D [auth A] Focus chain G [auth A]
MG Query on MG Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain F [auth A] MOL2 format, chain C [auth A] MOL2 format, chain F [auth A] mmCIF format, chain C [auth A] mmCIF format, chain F [auth A]	C [auth A], F [auth A]	MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Focus chain F [auth A] Interactions & Density Focus chain C [auth A] Focus chain F [auth A]
NA Query on NA Download Ideal Coordinates CCD File SDF format, chain I [auth A] SDF format, chain K [auth A] SDF format, chain N [auth A] SDF format, chain L [auth A] MOL2 format, chain I [auth A] MOL2 format, chain K [auth A] MOL2 format, chain N [auth A] MOL2 format, chain L [auth A] mmCIF format, chain I [auth A] mmCIF format, chain K [auth A] mmCIF format, chain N [auth A] mmCIF format, chain L [auth A]	I [auth A], K [auth A], L [auth A], N [auth A]	SODIUM ION Na FKNQFGJONOIPTF-UHFFFAOYSA-N		Interactions Focus chain I [auth A] Focus chain K [auth A] Focus chain L [auth A] Focus chain N [auth A] Interactions & Density Focus chain I [auth A] Focus chain K [auth A] Focus chain L [auth A] Focus chain N [auth A]