4FNB

Crystal structure of the Mtb enoyl CoA isomerase (Rv0632c) in complex with hydroxybutyrl CoA

PDB DOI: https://doi.org/10.2210/pdb4FNB/pdb

Classification: ISOMERASE
Organism(s): Mycobacterium tuberculosis
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2012-06-19 Released: 2013-05-29
Deposition Author(s): Bruning, J.B., Gao, N., Hernandez, E.D., Li, H., Dang, N., Hung, L.W., Sacchettini, J.C., TB Structural Genomics Consortium (TBSGC)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.80 ?
R-Value Free: 0.219
R-Value Work: 0.187
R-Value Observed: 0.189

Starting Model: experimental
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Ligand Structure Quality Assessment

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

Literature

Crystal Structure and Mechanism of the Prokaryotic Enoyl CoA Isomerase

Bruning, J.B., Gao, N., Hernandez, E.D., Li, H., Dang, N., Hung, L.W., Moran, S., Sacchettini, J.C.

To be published.

Macromolecule Content

Total Structure Weight: 25.61 kDa
Atom Count: 2,017
Modelled Residue Count: 232
Deposited Residue Count: 232
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-CoA hydratase/isomerase family protein	A	232	Mycobacterium tuberculosis	Mutation(s): 0 Gene Names: echA3, MT0660, Rv0632c EC: 4.2.1.17
UniProt
Find proteins for I6Y8B5 (Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)) Explore I6Y8B5 Go to UniProtKB: I6Y8B5
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	I6Y8B5
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
3HC Query on 3HC Download Ideal Coordinates CCD File SDF format, chain C [auth A] MOL2 format, chain C [auth A] mmCIF format, chain C [auth A]	C [auth A]	3-HYDROXYBUTANOYL-COENZYME A C₂₅ H₄₂ N₇ O₁₈ P₃ S QHHKKMYHDBRONY-VKBDFPRVSA-N		Interactions Focus chain C [auth A] Interactions & Density Focus chain C [auth A]
SO4 Query on SO4 Download Ideal Coordinates CCD File SDF format, chain B [auth A] SDF format, chain D [auth A] SDF format, chain E [auth A] MOL2 format, chain B [auth A] MOL2 format, chain D [auth A] MOL2 format, chain E [auth A] mmCIF format, chain B [auth A] mmCIF format, chain D [auth A] mmCIF format, chain E [auth A]	B [auth A], D [auth A], E [auth A]	SULFATE ION O₄ S QAOWNCQODCNURD-UHFFFAOYSA-L		Interactions Focus chain B [auth A] Focus chain D [auth A] Focus chain E [auth A] Interactions & Density Focus chain B [auth A] Focus chain D [auth A] Focus chain E [auth A]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 1.80 ?
R-Value Free: 0.219
R-Value Work: 0.187
R-Value Observed: 0.189
Space Group: P 6₃ 2 2

Unit Cell:

Length ( ? )	Angle ( ? )
a = 70.136	α = 90
b = 70.136	β = 90
c = 151.557	γ = 120

Software Package:

Software Name	Purpose
d*TREK	data reduction
PHASER	phasing
PHENIX	refinement
PDB_EXTRACT	data extraction
HKL-2000	data collection
d*TREK	data scaling

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2013-05-29

Deposition Author(s):

TB Structural Genomics Consortium (TBSGC)

Revision History (Full details and data files)

Version 1.0: 2013-05-29
Type: Initial release
Version 1.1: 2023-09-13
Changes: Data collection, Database references, Derived calculations, Refinement description

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Help and Resources

4FNB

Crystal structure of the Mtb enoyl CoA isomerase (Rv0632c) in complex with hydroxybutyrl CoA

Crystal Structure and Mechanism of the Prokaryotic Enoyl CoA Isomerase

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)