5IKW

Crystal Structure of BMP-2-inducible kinase in complex with an Indazole inhibitor

PDB DOI: https://doi.org/10.2210/pdb5IKW/pdb

Classification: Transferase/Transferase Inhibitor
Organism(s): Homo sapiens
Expression System: Escherichia coli BL21(DE3)
Mutation(s): Yes

Deposited: 2016-03-04 Released: 2016-06-29
Deposition Author(s): Counago, R.M., Sorrell, F.J., Krojer, T., Savitsky, P., Elkins, J.M., Axtman, A., Drewry, D., Wells, C., Zhang, C., Zuercher, W., Willson, T.M., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Arruda, P., Gileadi, O., Structural Genomics Consortium (SGC)
Funding Organization(s): FAPESP

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.41 Å
R-Value Free: 0.216
R-Value Work: 0.176
R-Value Observed: 0.178

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

Crystal Structure of BMP-2-inducible kinase in complex with a 3-acylaminoindazole inhibitor GSK3236425A

Counago, R.M., Sorrell, F.J., Krojer, T., Savitsky, P., Elkins, J.M., Axtman, A., Drewry, D., Wells, C., Zhang, C., Zuercher, W., Willson, T.M., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Arruda, P., Gileadi, O., Structural Genomics Consortium (SGC)

To be published.

Macromolecule Content

Total Structure Weight: 35.19 kDa
Atom Count: 2,434
Modelled Residue Count: 297
Deposited Residue Count: 310
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
BMP-2-inducible protein kinase	A	310	Homo sapiens	Mutation(s): 2 Gene Names: BMP2K, BIKE, HRIHFB2017 EC: 2.7.11.1
UniProt & NIH Common Fund Data Resources
Find proteins for Q9NSY1 (Homo sapiens) Explore Q9NSY1 Go to UniProtKB: Q9NSY1
PHAROS: Q9NSY1 GTEx: ENSG00000138756
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q9NSY1
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
6BU Query on 6BU Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 format, chain B [auth A]	B [auth A]	N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide C₂₀ H₂₀ N₄ O₃ S HJDMEPOCEJXNJU-UHFFFAOYSA-N		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.41 Å
R-Value Free: 0.216
R-Value Work: 0.176
R-Value Observed: 0.178
Space Group: I 2 2 2

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 41.957	α = 90
b = 111.155	β = 90
c = 164.053	γ = 90

Software Package:

Software Name	Purpose
BUSTER	refinement
XDS	data reduction
Aimless	data scaling
PHASER	phasing

Structure Validation

View Full Validation Report

Ligand Structure Quality Assessment

Entry History & Funding Information

Deposition Data

Released Date: 2016-06-29

Deposition Author(s):

Arrowsmith, C.H.

Structural Genomics Consortium (SGC)

Funding Organization	Location	Grant Number
FAPESP	Brazil	2013/50724-5

Revision History (Full details and data files)

Version 1.0: 2016-06-29
Type: Initial release
Version 1.1: 2024-01-10
Changes: Data collection, Database references, Refinement description

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.