3NIE

Crystal Structure of PF11_0147

PDB DOI: https://doi.org/10.2210/pdb3NIE/pdb

Classification: TRANSFERASE
Organism(s): Plasmodium falciparum
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2010-06-15 Released: 2010-08-11
Deposition Author(s): Wernimont, A.K., Hutchinson, A., Sullivan, H., MacKenzie, F., Kozieradzki, I., Chau, I., Lew, J., Senisterra, G., Cossar, D., Amani, M., Artz, J.D., Bochkarev, A., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Weigelt, J., Hui, R., Hills, T., Structural Genomics Consortium (SGC)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.30 Å
R-Value Free: 0.268
R-Value Work: 0.223
R-Value Observed: 0.225

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

Crystal Structure of PF11_0147

Wernimont, A.K., Hutchinson, A., Sullivan, H., MacKenzie, F., Kozieradzki, I., Chau, I., Lew, J., Senisterra, G., Cossar, D., Amani, M., Artz, J.D., Bochkarev, A., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Weigelt, J., Hui, R., Hills, T.

To be published.

Macromolecule Content

Total Structure Weight: 101.31 kDa
Atom Count: 5,973
Modelled Residue Count: 736
Deposited Residue Count: 858
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
MAP2 kinase	A, B	429	Plasmodium falciparum	Mutation(s): 0 Gene Names: map2
UniProt
Find proteins for Q7KQK7 (Plasmodium falciparum (isolate 3D7)) Explore Q7KQK7 Go to UniProtKB: Q7KQK7
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q7KQK7
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
ANP Query on ANP Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain D [auth B] MOL2 format, chain C [auth A] MOL2 format, chain D [auth B]	C [auth A], D [auth B]	PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C₁₀ H₁₇ N₆ O₁₂ P₃ PVKSNHVPLWYQGJ-KQYNXXCUSA-N		Interactions Focus chain C [auth A] Focus chain D [auth B] Interactions & Density Focus chain C [auth A] Focus chain D [auth B]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.30 Å
R-Value Free: 0.268
R-Value Work: 0.223
R-Value Observed: 0.225
Space Group: P 1 2₁ 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 63.388	α = 90
b = 107.355	β = 109.65
c = 70.787	γ = 90

Software Package:

Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
PHASER	phasing

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2010-08-11

Deposition Author(s):

Structural Genomics Consortium (SGC)

Revision History (Full details and data files)

Version 1.0: 2010-08-11
Type: Initial release
Version 1.1: 2011-07-13
Changes: Version format compliance
Version 1.2: 2012-06-20
Changes: Database references
Version 1.3: 2017-11-08
Changes: Refinement description
Version 1.4: 2023-09-06
Changes: Data collection, Database references, Derived calculations, Refinement description

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3NIE

Crystal Structure of PF11_0147

Crystal Structure of PF11_0147

Entity ID: 1

UniProt

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Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)