3PXK

FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH Pyrrolo[2,3-d]thiazole

PDB DOI: https://doi.org/10.2210/pdb3PXK/pdb

Classification: TRANSFERASE
Organism(s): Homo sapiens
Expression System: Spodoptera frugiperda
Mutation(s): Yes

Deposited: 2010-12-10 Released: 2011-12-21
Deposition Author(s): Koolman, H., Heinrich, T., Musil, D.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.79 Å
R-Value Free: 0.216
R-Value Work: 0.184
R-Value Observed: 0.185

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 2.1 of the entry. See complete history.

Literature

Co-crystal Structures of FAK with an Unprecedented Pyrrolo[2,3-d]thiazole

Koolman, H., Heinrich, T., Musil, D.

To be published.

Macromolecule Content

Total Structure Weight: 65.14 kDa
Atom Count: 4,546
Modelled Residue Count: 514
Deposited Residue Count: 564
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
PTK2 protein	A, B	282	Homo sapiens	Mutation(s): 1 Gene Names: PTK2 EC: 2.7.10.2
UniProt & NIH Common Fund Data Resources
Find proteins for Q05397 (Homo sapiens) Explore Q05397 Go to UniProtKB: Q05397
PHAROS: Q05397 GTEx: ENSG00000169398
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q05397
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
PXK Query on PXK Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain E [auth B] MOL2 format, chain C [auth A] MOL2 format, chain E [auth B]	C [auth A], E [auth B]	6-(4,4-dimethylpent-2-ynyl)-4~{H}-pyrrolo[2,3-d][1,3]thiazole C₁₂ H₁₄ N₂ S JBYBLGDRQOCKRZ-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Focus chain E [auth B] Interactions & Density Focus chain C [auth A] Focus chain E [auth B]
SO4 Query on SO4 Download Ideal Coordinates CCD File SDF format, chain D [auth B] MOL2 format, chain D [auth B]	D [auth B]	SULFATE ION O₄ S QAOWNCQODCNURD-UHFFFAOYSA-L		Interactions Focus chain D [auth B] Interactions & Density Focus chain D [auth B]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 1.79 Å
R-Value Free: 0.216
R-Value Work: 0.184
R-Value Observed: 0.185
Space Group: P 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 45.431	α = 98.16
b = 50.873	β = 101.98
c = 66.894	γ = 93.54

Software Package:

Software Name	Purpose
MOLREP	phasing
REFMAC	refinement
XDS	data reduction
BUSTER	refinement

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2011-12-21

Deposition Author(s):

Koolman, H.

Heinrich, T.

Musil, D.

Revision History (Full details and data files)

Version 1.0: 2011-12-21
Type: Initial release
Version 1.1: 2012-02-08
Changes: Refinement description
Version 1.2: 2018-04-18
Changes: Data collection
Version 2.0: 2020-02-19
Changes: Atomic model, Database references, Derived calculations, Structure summary
Version 2.1: 2023-09-13
Changes: Data collection, Database references, Derived calculations, Refinement description

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Help and Resources

3PXK

FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH Pyrrolo[2,3-d]thiazole

Co-crystal Structures of FAK with an Unprecedented Pyrrolo[2,3-d]thiazole

Entity ID: 1

UniProt & NIH Common Fund Data Resources

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)