2JAM

Crystal structure of human calmodulin-dependent protein kinase I G

PDB DOI: https://doi.org/10.2210/pdb2JAM/pdb

Classification: TRANSFERASE
Organism(s): Homo sapiens, unidentified
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2006-11-29 Released: 2007-03-13
Deposition Author(s): Debreczeni, J.E., Bullock, A., Keates, T., Niesen, F.H., Salah, E., Shrestha, L., Smee, C., Sobott, F., Pike, A.C.W., Bunkoczi, G., von Delft, F., Turnbull, A., Weigelt, J., Arrowsmith, C.H., Edwards, A., Sundstrom, M., Knapp, S.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.70 Å
R-Value Free: 0.231
R-Value Work: 0.155
R-Value Observed: 0.157

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 Calmodulin-Dependent Protein Kinase I G

Debreczeni, J.E., Bullock, A., Keates, T., Niesen, F.H., Salah, E., Shrestha, L., Smee, C., Sobott, F., Pike, A.C.W., Bunkoczi, G., von Delft, F., Turnbull, A., Weigelt, J., Arrowsmith, C.H., Edwards, A., Sundstrom, M., Knapp, S.

To be published.

Macromolecule Content

Total Structure Weight: 71.76 kDa
Atom Count: 4,953
Modelled Residue Count: 569
Deposited Residue Count: 618
Unique protein chains: 3

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
CALCIUM/CALMODULIN-DEPENDENT PROTEIN KINASE TYPE 1G	A, B	304	Homo sapiens	Mutation(s): 0 EC: 2.7.11.17
UniProt & NIH Common Fund Data Resources
Find proteins for Q96NX5 (Homo sapiens) Explore Q96NX5 Go to UniProtKB: Q96NX5
PHAROS: Q96NX5 GTEx: ENSG00000008118
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q96NX5
Sequence Annotations Expand
Reference Sequence

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Entity ID: 2
Molecule	Chains	Sequence Length	Organism	Details	Image
POLYPEPTIDE	C [auth D]	6	unidentified	Mutation(s): 0
Sequence Annotations Expand
Reference Sequence

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Entity ID: 3
Molecule	Chains	Sequence Length	Organism	Details	Image
POLYPEPTIDE	D [auth E]	4	unidentified	Mutation(s): 0
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
J60 Query on J60 Download Ideal Coordinates CCD File SDF format, chain F [auth A] SDF format, chain J [auth B] MOL2 format, chain F [auth A] MOL2 format, chain J [auth B]	F [auth A], J [auth B]	5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE C₂₂ H₂₇ Cl N₄ O₂ XPLJEFSRINKZLC-ATVHPVEESA-N		Interactions Focus chain F [auth A] Focus chain J [auth B] Interactions & Density Focus chain F [auth A] Focus chain J [auth B]
EDO Query on EDO Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain H [auth B] SDF format, chain I [auth B] MOL2 format, chain E [auth A] MOL2 format, chain H [auth B] MOL2 format, chain I [auth B]	E [auth A], H [auth B], I [auth B]	1,2-ETHANEDIOL C₂ H₆ O₂ LYCAIKOWRPUZTN-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Focus chain H [auth B] Focus chain I [auth B] Interactions & Density Focus chain E [auth A] Focus chain H [auth B] Focus chain I [auth B]
CA Query on CA Download Ideal Coordinates CCD File SDF format, chain G [auth A] MOL2 format, chain G [auth A]	G [auth A]	CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N		Interactions Focus chain G [auth A] Interactions & Density Focus chain G [auth A]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 1.70 Å
R-Value Free: 0.231
R-Value Work: 0.155
R-Value Observed: 0.157
Space Group: P 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 51.666	α = 65.45
b = 53.736	β = 71.91
c = 64.177	γ = 73.84

Software Package:

Software Name	Purpose
REFMAC	refinement
MOSFLM	data reduction
SCALA	data scaling
PHASER	phasing

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2007-03-13

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2007-03-13
Type: Initial release
Version 1.1: 2015-10-21
Changes: Derived calculations, Non-polymer description, Other, Source and taxonomy, Version format compliance
Version 1.2: 2018-01-24
Changes: Database references
Version 1.3: 2023-12-13
Changes: Data collection, Database references, Derived calculations, Other, Refinement description

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2JAM

Crystal structure of human calmodulin-dependent protein kinase I G

Crystal Structure of Human Calmodulin-Dependent Protein Kinase I G

Entity ID: 1

UniProt & NIH Common Fund Data Resources

Entity Groups

Sequence Annotations

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Entity ID: 2

Sequence Annotations

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Entity ID: 3

Sequence Annotations

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Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)