7L3Q

Crystal Structure of Acetyl-CoA synthetase in complex with adenosine-5'-methylphosphate and Co-enzyme A from Coccidioides immitis RS

PDB DOI: https://doi.org/10.2210/pdb7L3Q/pdb

Classification: LIGASE
Organism(s): Coccidioides immitis RS
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2020-12-18 Released: 2020-12-30
Deposition Author(s): Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.15 Å
R-Value Free: 0.233
R-Value Work: 0.187
R-Value Observed: 0.188

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 Acetyl-CoA synthetase in complex with adenosine-5'-methylphosphate and Co-enzyme A from Coccidioides immitis RS

Fox III, D., Abendroth, J., DeBouver, N.D., Esan, T.E., Hagen, T.J., Krysan, D.J., Lorimer, D.D., Horanyi, P.S., Edwards, T.E.

To be published.

Macromolecule Content

Total Structure Weight: 239.69 kDa
Atom Count: 15,268
Modelled Residue Count: 1,889
Deposited Residue Count: 2,118
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Acetyl-coenzyme A synthetase	A, B, C	706	Coccidioides immitis RS	Mutation(s): 0 Gene Names: CIMG_01510 EC: 6.2.1.1
UniProt
Find proteins for J3KJC6 (Coccidioides immitis (strain RS)) Explore J3KJC6 Go to UniProtKB: J3KJC6
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	J3KJC6
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
COA Query on COA Download Ideal Coordinates CCD File SDF format, chain I [auth A] SDF format, chain Q [auth B] SDF format, chain X [auth C] MOL2 format, chain I [auth A] MOL2 format, chain Q [auth B] MOL2 format, chain X [auth C]	I [auth A], Q [auth B], X [auth C]	COENZYME A C₂₁ H₃₆ N₇ O₁₆ P₃ S RGJOEKWQDUBAIZ-IBOSZNHHSA-N		Interactions Focus chain I [auth A] Focus chain Q [auth B] Focus chain X [auth C] Interactions & Density Focus chain I [auth A] Focus chain Q [auth B] Focus chain X [auth C]
XM7 Query on XM7 Download Ideal Coordinates CCD File SDF format, chain J [auth A] SDF format, chain R [auth B] SDF format, chain Y [auth C] MOL2 format, chain J [auth A] MOL2 format, chain R [auth B] MOL2 format, chain Y [auth C]	J [auth A], R [auth B], Y [auth C]	5'-O-[(R)-hydroxy(methoxy)phosphoryl]adenosine C₁₁ H₁₆ N₅ O₇ P OYQVPLDFZZKUTQ-IOSLPCCCSA-N		Interactions Focus chain J [auth A] Focus chain R [auth B] Focus chain Y [auth C] Interactions & Density Focus chain J [auth A] Focus chain R [auth B] Focus chain Y [auth C]
EDO Query on EDO Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain E [auth A] SDF format, chain F [auth A] SDF format, chain G [auth A] SDF format, chain H [auth A] SDF format, chain K [auth A] SDF format, chain L [auth B] SDF format, chain M [auth B] SDF format, chain N [auth B] SDF format, chain O [auth B] SDF format, chain P [auth B] SDF format, chain S [auth B] SDF format, chain T [auth C] SDF format, chain U [auth C] SDF format, chain V [auth C] SDF format, chain W [auth C] MOL2 format, chain D [auth A] MOL2 format, chain E [auth A] MOL2 format, chain F [auth A] MOL2 format, chain G [auth A] MOL2 format, chain H [auth A] MOL2 format, chain K [auth A] MOL2 format, chain L [auth B] MOL2 format, chain M [auth B] MOL2 format, chain N [auth B] MOL2 format, chain O [auth B] MOL2 format, chain P [auth B] MOL2 format, chain S [auth B] MOL2 format, chain T [auth C] MOL2 format, chain U [auth C] MOL2 format, chain V [auth C] MOL2 format, chain W [auth C]	D [auth A] E [auth A] F [auth A] G [auth A] H [auth A] D [auth A], E [auth A], F [auth A], G [auth A], H [auth A], K [auth A], L [auth B], M [auth B], N [auth B], O [auth B], P [auth B], S [auth B], T [auth C], U [auth C], V [auth C], W [auth C]	1,2-ETHANEDIOL C₂ H₆ O₂ LYCAIKOWRPUZTN-UHFFFAOYSA-N		Interactions Focus chain D [auth A] Focus chain E [auth A] Focus chain F [auth A] Focus chain G [auth A] Focus chain H [auth A] Focus chain K [auth A] Focus chain L [auth B] Focus chain M [auth B] Focus chain N [auth B] Focus chain O [auth B] Focus chain P [auth B] Focus chain S [auth B] Focus chain T [auth C] Focus chain U [auth C] Focus chain V [auth C] Focus chain W [auth C] Interactions & Density Focus chain D [auth A] Focus chain E [auth A] Focus chain F [auth A] Focus chain G [auth A] Focus chain H [auth A] Focus chain K [auth A] Focus chain L [auth B] Focus chain M [auth B] Focus chain N [auth B] Focus chain O [auth B] Focus chain P [auth B] Focus chain S [auth B] Focus chain T [auth C] Focus chain U [auth C] Focus chain V [auth C] Focus chain W [auth C]