3GR6

Crystal structure of the staphylococcus aureus enoyl-acyl carrier protein reductase (fabI) in complex with NADP and triclosan

PDB DOI: https://doi.org/10.2210/pdb3GR6/pdb

Classification: OXIDOREDUCTASE
Organism(s): Staphylococcus aureus
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2009-03-25 Released: 2009-10-20
Deposition Author(s): Priyadarshi, A., Hwang, K.Y.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.28 Å
R-Value Free: 0.264
R-Value Work: 0.203
R-Value Observed: 0.206

Starting Model: experimental
View more details

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.3 of the entry. See complete history.

Literature

Structural insights into Staphylococcus aureus enoyl-ACP reductase (FabI), in complex with NADP and triclosan.

Priyadarshi, A., Kim, E.E., Hwang, K.Y.

(2010) Proteins 78: 480-486

PubMed: 19768684 Search on PubMed
DOI: https://doi.org/10.1002/prot.22581
Primary Citation of Related Structures:
3GNS, 3GNT, 3GR6

Organizational Affiliation

Division of Biotechnology, College of Life Sciences and Biotechnology, Korea University, Seoul 136-701, South Korea.

Macromolecule Content

Total Structure Weight: 117.54 kDa
Atom Count: 8,334
Modelled Residue Count: 1,029
Deposited Residue Count: 1,040
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Enoyl-[acyl-carrier-protein] reductase [NADH]	A, B [auth D], C [auth G], D [auth J]	260	Staphylococcus aureus	Mutation(s): 0 Gene Names: fabI EC: 1.3.1.9 (PDB Primary Data), 1.3.1.39 (UniProt)
UniProt
Find proteins for Q6GI75 (Staphylococcus aureus (strain MRSA252)) Explore Q6GI75 Go to UniProtKB: Q6GI75
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q6GI75
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
NAP Query on NAP Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain G [auth D] SDF format, chain I [auth G] SDF format, chain K [auth J] MOL2 format, chain E [auth A] MOL2 format, chain G [auth D] MOL2 format, chain I [auth G] MOL2 format, chain K [auth J] mmCIF format, chain E [auth A] mmCIF format, chain G [auth D] mmCIF format, chain I [auth G] mmCIF format, chain K [auth J]	E [auth A], G [auth D], I [auth G], K [auth J]	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE C₂₁ H₂₈ N₇ O₁₇ P₃ XJLXINKUBYWONI-NNYOXOHSSA-N		Interactions Focus chain E [auth A] Focus chain G [auth D] Focus chain I [auth G] Focus chain K [auth J] Interactions & Density Focus chain E [auth A] Focus chain G [auth D] Focus chain I [auth G] Focus chain K [auth J]
TCL Query on TCL Download Ideal Coordinates CCD File SDF format, chain F [auth A] SDF format, chain H [auth D] SDF format, chain J [auth G] SDF format, chain L [auth J] MOL2 format, chain F [auth A] MOL2 format, chain H [auth D] MOL2 format, chain J [auth G] MOL2 format, chain L [auth J] mmCIF format, chain F [auth A] mmCIF format, chain H [auth D] mmCIF format, chain J [auth G] mmCIF format, chain L [auth J]	F [auth A], H [auth D], J [auth G], L [auth J]	TRICLOSAN C₁₂ H₇ Cl₃ O₂ XEFQLINVKFYRCS-UHFFFAOYSA-N		Interactions Focus chain F [auth A] Focus chain H [auth D] Focus chain J [auth G] Focus chain L [auth J] Interactions & Density Focus chain F [auth A] Focus chain H [auth D] Focus chain J [auth G] Focus chain L [auth J]

Binding Affinity Annotations
ID	Source	Binding Affinity
TCL	BindingDB: 3GR6	Ki: min: 0.05, max: 5 (nM) from 2 assay(s)
TCL	BindingDB: 3GR6	IC50: min: 59, max: 1100 (nM) from 4 assay(s)

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.28 Å
R-Value Free: 0.264
R-Value Work: 0.203
R-Value Observed: 0.206
Space Group: P 2₁ 2₁ 2₁

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 77.564	α = 90
b = 118.438	β = 90
c = 149.83	γ = 90

Software Package:

Software Name	Purpose
HKL-2000	data collection
MOLREP	phasing
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	data scaling

Structure Validation

View Full Validation Report

Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2009-10-20

Deposition Author(s):

Priyadarshi, A.

Hwang, K.Y.

Revision History (Full details and data files)

Version 1.0: 2009-10-20
Type: Initial release
Version 1.1: 2011-07-13
Changes: Version format compliance
Version 1.2: 2014-02-12
Changes: Database references
Version 1.3: 2023-11-01
Changes: Data collection, Database references, Derived calculations, Refinement description

Prepare Data

Validate Data

Deposit Data

Help and Resources

3GR6

Crystal structure of the staphylococcus aureus enoyl-acyl carrier protein reductase (fabI) in complex with NADP and triclosan

Structural insights into Staphylococcus aureus enoyl-ACP reductase (FabI), in complex with NADP and triclosan.

Entity ID: 1

UniProt

Entity Groups

Sequence Annotations

Expand

Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)