4JQC

Crystal Structure of E.coli Enoyl Reductase in Complex with NAD and AFN-1252

PDB DOI: https://doi.org/10.2210/pdb4JQC/pdb

Classification: OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR
Organism(s): Escherichia coli K-12
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2013-03-20 Released: 2014-03-26
Deposition Author(s): Subramanya, H., Rao, K.N., Anirudha, L.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.80 Å
R-Value Free: 0.273
R-Value Work: 0.228
R-Value Observed: 0.230

Starting Model: experimental
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This is version 1.1 of the entry. See complete history.

Literature

Crystal Structure of E.coli Enoyl Reductase in Complex with NAD and AFN-1252

Subramanya, H., Rao, K.N., Anirudha, L.

To be published.

Macromolecule Content

Total Structure Weight: 62.21 kDa
Atom Count: 3,923
Modelled Residue Count: 514
Deposited Residue Count: 564
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI	A, B	282	Escherichia coli K-12	Mutation(s): 0 Gene Names: fabI, envM, b1288, JW1281 EC: 1.3.1.9
UniProt
Find proteins for P0AEK4 (Escherichia coli (strain K12)) Explore P0AEK4 Go to UniProtKB: P0AEK4
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P0AEK4
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
NAD Query on NAD Download Ideal Coordinates CCD File SDF format, chain E [auth B] SDF format, chain C [auth A] MOL2 format, chain E [auth B] MOL2 format, chain C [auth A] mmCIF format, chain E [auth B] mmCIF format, chain C [auth A]	C [auth A], E [auth B]	NICOTINAMIDE-ADENINE-DINUCLEOTIDE C₂₁ H₂₇ N₇ O₁₄ P₂ BAWFJGJZGIEFAR-NNYOXOHSSA-N		Interactions Focus chain C [auth A] Focus chain E [auth B] Interactions & Density Focus chain C [auth A] Focus chain E [auth B]
0WE Query on 0WE Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain F [auth B] MOL2 format, chain D [auth A] MOL2 format, chain F [auth B] mmCIF format, chain D [auth A] mmCIF format, chain F [auth B]	D [auth A], F [auth B]	N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide C₂₂ H₂₃ N₃ O₃ WDNCPCMRTFYNIQ-UHFFFAOYSA-N		Interactions Focus chain D [auth A] Focus chain F [auth B] Interactions & Density Focus chain D [auth A] Focus chain F [auth B]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.80 Å
R-Value Free: 0.273
R-Value Work: 0.228
R-Value Observed: 0.230
Space Group: P 6₁ 2 2

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 79.77	α = 90
b = 79.77	β = 90
c = 324.528	γ = 120

Software Package:

Software Name	Purpose
CrystalClear	data collection
MOLREP	phasing
REFMAC	refinement
DENZO	data reduction
SCALEPACK	data scaling

Structure Validation

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Entry History

Deposition Data

Released Date: 2014-03-26

Deposition Author(s):

Subramanya, H.

Rao, K.N.

Anirudha, L.

Revision History (Full details and data files)

Version 1.0: 2014-03-26
Type: Initial release
Version 1.1: 2023-11-08
Changes: Data collection, Database references, Derived calculations, Refinement description

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4JQC

Crystal Structure of E.coli Enoyl Reductase in Complex with NAD and AFN-1252

Crystal Structure of E.coli Enoyl Reductase in Complex with NAD and AFN-1252

Entity ID: 1

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Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)