2CKE

Human death-associated DRP-1 kinase in complex with inhibitor

PDB DOI: https://doi.org/10.2210/pdb2CKE/pdb

Classification: TRANSFERASE/INHIBITOR
Organism(s): Homo sapiens
Expression System: Escherichia coli BL21
Mutation(s): No

Deposited: 2006-04-18 Released: 2007-05-15
Deposition Author(s): Kursula, P., Wilmanns, M.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.80 Å
R-Value Free: 0.261
R-Value Work: 0.203
R-Value Observed: 0.206

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.3 of the entry. See complete history.

Literature

Crystal Structure of Human Drp-1 Complexed with an Inhibitor

Kursula, P., Wilmanns, M.

To be published.

Macromolecule Content

Total Structure Weight: 149.67 kDa
Atom Count: 9,904
Modelled Residue Count: 1,201
Deposited Residue Count: 1,284
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
DEATH-ASSOCIATED PROTEIN KINASE 2	A, B, C, D	321	Homo sapiens	Mutation(s): 0 EC: 2.7.11.1
UniProt & NIH Common Fund Data Resources
Find proteins for Q9UIK4 (Homo sapiens) Explore Q9UIK4 Go to UniProtKB: Q9UIK4
PHAROS: Q9UIK4 GTEx: ENSG00000035664
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q9UIK4
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
IQU Query on IQU Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain F [auth B] SDF format, chain G [auth C] SDF format, chain H [auth D] MOL2 format, chain E [auth A] MOL2 format, chain F [auth B] MOL2 format, chain G [auth C] MOL2 format, chain H [auth D] mmCIF format, chain E [auth A] mmCIF format, chain F [auth B] mmCIF format, chain G [auth C] mmCIF format, chain H [auth D]	E [auth A], F [auth B], G [auth C], H [auth D]	N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE C₁₁ H₁₃ N₃ O₂ S DCVZSHVZGVWQKV-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Focus chain F [auth B] Focus chain G [auth C] Focus chain H [auth D] Interactions & Density Focus chain E [auth A] Focus chain F [auth B] Focus chain G [auth C] Focus chain H [auth D]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.80 Å
R-Value Free: 0.261
R-Value Work: 0.203
R-Value Observed: 0.206
Space Group: P 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 55.21	α = 92.09
b = 60.48	β = 103.39
c = 99.28	γ = 94.16

Software Package:

Software Name	Purpose
REFMAC	refinement
XDS	data reduction
XSCALE	data scaling
MOLREP	phasing

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2007-05-15

Deposition Author(s):

Kursula, P.

Wilmanns, M.

Revision History (Full details and data files)

Version 1.0: 2007-05-15
Type: Initial release
Version 1.1: 2011-07-13
Changes: Advisory, Version format compliance
Version 1.2: 2019-07-24
Changes: Data collection
Version 1.3: 2023-12-13
Changes: Data collection, Database references, Other, Refinement description

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Deposit Data

Help and Resources

2CKE

Human death-associated DRP-1 kinase in complex with inhibitor

Crystal Structure of Human Drp-1 Complexed with an Inhibitor

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)