3LIJ | pdb_00003lij

Crystal structure of full length CpCDPK3 (cgd5_820) in complex with Ca2+ and AMPPNP

PDB DOI: https://doi.org/10.2210/pdb3LIJ/pdb

Classification: TRANSFERASE
Organism(s): Cryptosporidium parvum Iowa II
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2010-01-25 Released: 2010-02-02
Deposition Author(s): Qiu, W., Hutchinson, A., Wernimont, A., Walker, J.R., Sullivan, H., Lin, Y.-H., Mackenzie, F., Kozieradzki, I., Cossar, D., Schapira, M., Senisterra, G., Vedadi, M., Arrowsmith, C.H., Bountra, C., Weigelt, J., Edwards, A.M., Bochkarev, A., Hui, R., Amani, M., Structural Genomics Consortium (SGC)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.90 Å
R-Value Free:
0.229 (Depositor), 0.240 (DCC)
R-Value Work:
0.203 (Depositor), 0.220 (DCC)

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.2 of the entry. See complete history.

Literature

Crystal structure of full length CpCDPK3 (cgd5_820) in complex with Ca2+ and AMPPNP

Qiu, W., Hutchinson, A., Wernimont, A., Walker, J.R., Sullivan, H., Lin, Y.-H., Mackenzie, F., Kozieradzki, I., Cossar, D., Schapira, M., Senisterra, G., Vedadi, M., Arrowsmith, C.H., Bountra, C., Weigelt, J., Edwards, A.M., Bochkarev, A., Hui, R., Amani, M.

To be published.

Macromolecule Content

Total Structure Weight: 57.27 kDa
Atom Count: 4,040
Modelled Residue Count: 465
Deposited Residue Count: 494
Unique protein chains: 1

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 with a kinase domain and 4 calmodulin like EF hands	A	494	Cryptosporidium parvum Iowa II	Mutation(s): 0 Gene Names: cgd5_820 EC: 2.7.1
UniProt
Find proteins for Q5CS01 (Cryptosporidium parvum (strain Iowa II)) Explore Q5CS01 Go to UniProtKB: Q5CS01
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q5CS01
Sequence Annotations Expand
Reference Sequence LOADING

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
ANP Query on ANP Download Ideal Coordinates CCD File SDF format, chain G [auth A] MOL2 format, chain G [auth A] mmCIF format, chain G [auth A]	G [auth A]	PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C₁₀ H₁₇ N₆ O₁₂ P₃ PVKSNHVPLWYQGJ-KQYNXXCUSA-N		Interactions Focus chain G [auth A] Interactions & Density Focus chain G [auth A]
CA Query on CA Download Ideal Coordinates CCD File SDF format, chain B [auth A] SDF format, chain C [auth A] SDF format, chain D [auth A] SDF format, chain E [auth A] MOL2 format, chain B [auth A] MOL2 format, chain C [auth A] MOL2 format, chain D [auth A] MOL2 format, chain E [auth A] mmCIF format, chain B [auth A] mmCIF format, chain C [auth A] mmCIF format, chain D [auth A] mmCIF format, chain E [auth A]	B [auth A], C [auth A], D [auth A], E [auth A]	CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N		Interactions Focus chain B [auth A] Focus chain C [auth A] Focus chain D [auth A] Focus chain E [auth A] Interactions & Density Focus chain B [auth A] Focus chain C [auth A] Focus chain D [auth A] Focus chain E [auth A]
MG Query on MG Download Ideal Coordinates CCD File SDF format, chain F [auth A] MOL2 format, chain F [auth A] mmCIF format, chain F [auth A]	F [auth A]	MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N		Interactions Focus chain F [auth A] Interactions & Density Focus chain F [auth A]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 1.90 Å
R-Value Free: 0.229 (Depositor), 0.240 (DCC)
R-Value Work: 0.203 (Depositor), 0.220 (DCC)

Space Group: P 1 2₁ 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 57.08	α = 90
b = 88.06	β = 118.07
c = 58.61	γ = 90

Software Package:

Software Name	Purpose
Locally	data collection
BALBES	phasing
BUSTER	refinement
XDS	data reduction
XDS	data scaling

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2010-02-02

Deposition Author(s):

Structural Genomics Consortium (SGC)

Revision History (Full details and data files)

Version 1.0: 2010-02-02
Type: Initial release
Version 1.1: 2011-07-13
Changes: Version format compliance
Version 1.2: 2024-02-21
Changes: Data collection, Database references, Derived calculations

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Crystal structure of full length CpCDPK3 (cgd5_820) in complex with Ca2+ and AMPPNP

Crystal structure of full length CpCDPK3 (cgd5_820) in complex with Ca2+ and AMPPNP

Entity ID: 1

UniProt

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)

3LIJ | pdb_00003lij