5J16

Crystal structure of Inositol monophosphate bound SaIMPase-II

PDB DOI: https://doi.org/10.2210/pdb5J16/pdb

Classification: HYDROLASE
Organism(s): Staphylococcus aureus subsp. aureus MSSA476
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2016-03-29 Released: 2017-02-08
Deposition Author(s): Dutta, A., Bhattacharyya, S., Das, A.K.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.40 Å
R-Value Free: 0.237
R-Value Work: 0.181
R-Value Observed: 0.184

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

Literature

Crystal structure of Inositol monophosphate bound SaIMPase-II

Dutta, A., Bhattacharyya, S., Das, A.K.

To be published.

Macromolecule Content

Total Structure Weight: 127.03 kDa
Atom Count: 7,985
Modelled Residue Count: 1,019
Deposited Residue Count: 1,132
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Inositol monophosphatase family protein	A, B, C, D	283	Staphylococcus aureus subsp. aureus MSSA476	Mutation(s): 0 Gene Names: SAS1042
UniProt
Find proteins for A0A1I9GET0 (Staphylococcus aureus (strain MSSA476)) Explore A0A1I9GET0 Go to UniProtKB: A0A1I9GET0
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	A0A1I9GET0
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
IPD Query on IPD Download Ideal Coordinates CCD File SDF format, chain G [auth A] SDF format, chain M [auth C] SDF format, chain J [auth B] MOL2 format, chain G [auth A] MOL2 format, chain M [auth C] MOL2 format, chain J [auth B] mmCIF format, chain G [auth A] mmCIF format, chain M [auth C] mmCIF format, chain J [auth B]	G [auth A], J [auth B], M [auth C]	D-MYO-INOSITOL-1-PHOSPHATE C₆ H₁₁ O₉ P INAPMGSXUVUWAF-UOTPTPDRSA-L		Interactions Focus chain G [auth A] Focus chain J [auth B] Focus chain M [auth C] Interactions & Density Focus chain G [auth A] Focus chain J [auth B] Focus chain M [auth C]
PO4 Query on PO4 Download Ideal Coordinates CCD File SDF format, chain P [auth D] MOL2 format, chain P [auth D] mmCIF format, chain P [auth D]	P [auth D]	PHOSPHATE ION O₄ P NBIIXXVUZAFLBC-UHFFFAOYSA-K		Interactions Focus chain P [auth D] Interactions & Density Focus chain P [auth D]
CA Query on CA Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain F [auth A] SDF format, chain H [auth B] SDF format, chain I [auth B] SDF format, chain K [auth C] SDF format, chain L [auth C] SDF format, chain N [auth D] SDF format, chain O [auth D] MOL2 format, chain E [auth A] MOL2 format, chain F [auth A] MOL2 format, chain H [auth B] MOL2 format, chain I [auth B] MOL2 format, chain K [auth C] MOL2 format, chain L [auth C] MOL2 format, chain N [auth D] MOL2 format, chain O [auth D] mmCIF format, chain E [auth A] mmCIF format, chain F [auth A] mmCIF format, chain H [auth B] mmCIF format, chain I [auth B] mmCIF format, chain K [auth C] mmCIF format, chain L [auth C] mmCIF format, chain N [auth D] mmCIF format, chain O [auth D]	E [auth A] F [auth A] H [auth B] I [auth B] K [auth C] E [auth A], F [auth A], H [auth B], I [auth B], K [auth C], L [auth C], N [auth D], O [auth D]	CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Focus chain F [auth A] Focus chain H [auth B] Focus chain I [auth B] Focus chain K [auth C] Focus chain L [auth C] Focus chain N [auth D] Focus chain O [auth D] Interactions & Density Focus chain E [auth A] Focus chain F [auth A] Focus chain H [auth B] Focus chain I [auth B] Focus chain K [auth C] Focus chain L [auth C] Focus chain N [auth D] Focus chain O [auth D]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.40 Å
R-Value Free: 0.237
R-Value Work: 0.181
R-Value Observed: 0.184
Space Group: P 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 54.942	α = 105.46
b = 78.762	β = 102.28
c = 80.052	γ = 109.47

Software Package:

Software Name	Purpose
REFMAC	refinement
SCALA	data scaling
MOLREP	phasing
PDB_EXTRACT	data extraction
XDS	data reduction
MOLREP	phasing

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2017-02-08

Deposition Author(s):

Dutta, A.

Bhattacharyya, S.

Das, A.K.

Revision History (Full details and data files)

Version 1.0: 2017-02-08
Type: Initial release
Version 1.1: 2023-11-08
Changes: Data collection, Database references, Derived calculations, Refinement description