1NEC

NITROREDUCTASE FROM ENTEROBACTER CLOACAE

PDB DOI: https://doi.org/10.2210/pdb1NEC/pdb

Classification: OXIDOREDUCTASE
Organism(s): Enterobacter cloacae
Expression System: Escherichia coli
Mutation(s): No

Deposited: 1999-03-30 Released: 2000-03-31
Deposition Author(s): Hecht, H.J., Bryant, C., Erdmann, H., Pelletier, H., Sawaya, R.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.95 ?
R-Value Free: 0.240
R-Value Work: 0.180
R-Value Observed: 0.170

Starting Model: experimental
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Ligand Structure Quality Assessment

This is version 1.4 of the entry. See complete history.

Literature

Crystal Structure of Nitroreductase from Enterobacter Cloacae

Hecht, H.J., Bryant, C., Erdmann, H., Pelletier, H., Sawaya, R.

To be published.

Macromolecule Content

Total Structure Weight: 97.23 kDa
Atom Count: 7,152
Modelled Residue Count: 864
Deposited Residue Count: 864
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
PROTEIN (NITROREDUCTASE)	A, B, C, D	216	Enterobacter cloacae	Mutation(s): 0 EC: 1
UniProt
Find proteins for Q01234 (Enterobacter cloacae) Explore Q01234 Go to UniProtKB: Q01234
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q01234
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
FMN Query on FMN Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain F [auth B] SDF format, chain G [auth C] SDF format, chain H [auth D] MOL2 format, chain E [auth A] MOL2 format, chain F [auth B] MOL2 format, chain G [auth C] MOL2 format, chain H [auth D] mmCIF format, chain E [auth A] mmCIF format, chain F [auth B] mmCIF format, chain G [auth C] mmCIF format, chain H [auth D]	E [auth A], F [auth B], G [auth C], H [auth D]	FLAVIN MONONUCLEOTIDE C₁₇ H₂₁ N₄ O₉ P FVTCRASFADXXNN-SCRDCRAPSA-N		Interactions Focus chain E [auth A] Focus chain F [auth B] Focus chain G [auth C] Focus chain H [auth D] Interactions & Density Focus chain E [auth A] Focus chain F [auth B] Focus chain G [auth C] Focus chain H [auth D]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 1.95 ?
R-Value Free: 0.240
R-Value Work: 0.180
R-Value Observed: 0.170
Space Group: P 1 2₁ 1

Unit Cell:

Length ( ? )	Angle ( ? )
a = 44	α = 90
b = 92.5	β = 93
c = 102.5	γ = 90

Software Package:

Software Name	Purpose
AMoRE	phasing
REFMAC	refinement
UCSD-system	data reduction
UCSD-system	data scaling

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2000-03-31

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2000-03-31
Type: Initial release
Version 1.1: 2007-10-16
Changes: Version format compliance
Version 1.2: 2011-07-13
Changes: Version format compliance
Version 1.3: 2017-10-04
Changes: Refinement description
Version 1.4: 2023-08-16
Changes: Data collection, Database references, Derived calculations, Refinement description

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1NEC

NITROREDUCTASE FROM ENTEROBACTER CLOACAE

Crystal Structure of Nitroreductase from Enterobacter Cloacae

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)