4MWA

1.85 Angstrom Crystal Structure of GCPE Protein from Bacillus anthracis

PDB DOI: https://doi.org/10.2210/pdb4MWA/pdb

Classification: OXIDOREDUCTASE
Organism(s): Bacillus anthracis str. Sterne
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2013-09-24 Released: 2013-10-09
Deposition Author(s): Minasov, G., Wawrzak, Z., Brunzelle, J.S., Xu, X., Cui, H., Maltseva, N., Bishop, B., Kwon, K., Savchenko, A., Joachimiak, A., Anderson, W.F., Center for Structural Genomics of Infectious Diseases (CSGID)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.85 Å
R-Value Free: 0.169
R-Value Work: 0.125
R-Value Observed: 0.127

wwPDB Validation 3D Report Full Report

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

Literature

1.85 Angstrom Crystal Structure of GCPE Protein from Bacillus anthracis.

Minasov, G., Wawrzak, Z., Brunzelle, J.S., Xu, X., Cui, H., Maltseva, N., Bishop, B., Kwon, K., Savchenko, A., Joachimiak, A., Anderson, W.F., Center for Structural Genomics of Infectious Diseases (CSGID)

To be published.

Macromolecule Content

Total Structure Weight: 241.77 kDa
Atom Count: 17,202
Modelled Residue Count: 2,063
Deposited Residue Count: 2,208
Unique protein chains: 5

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
4-hydroxy-3-methylbut-2-en-1-yl diphosphate synthase	A, G	276	Bacillus anthracis str. Sterne	Mutation(s): 0 Gene Names: BAS4180, BA_4502, GBAA_4502, gcpE, ispG EC: 1.17.7.1
UniProt
Find proteins for Q81LV7 (Bacillus anthracis) Explore Q81LV7 Go to UniProtKB: Q81LV7
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q81LV7
Sequence Annotations Expand
Reference Sequence

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(by identity cutoff) | 3D Structure

Entity ID: 2
Molecule	Chains	Sequence Length	Organism	Details	Image
4-hydroxy-3-methylbut-2-en-1-yl diphosphate synthase	B	276	Bacillus anthracis str. Sterne	Mutation(s): 0 Gene Names: BAS4180, BA_4502, GBAA_4502, gcpE, ispG EC: 1.17.7.1
UniProt
Find proteins for Q81LV7 (Bacillus anthracis) Explore Q81LV7 Go to UniProtKB: Q81LV7
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q81LV7
Sequence Annotations Expand
Reference Sequence

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(by identity cutoff) | 3D Structure

Entity ID: 3
Molecule	Chains	Sequence Length	Organism	Details	Image
4-hydroxy-3-methylbut-2-en-1-yl diphosphate synthase	C	276	Bacillus anthracis str. Sterne	Mutation(s): 0 Gene Names: BAS4180, BA_4502, GBAA_4502, gcpE, ispG EC: 1.17.7.1
UniProt
Find proteins for Q81LV7 (Bacillus anthracis) Explore Q81LV7 Go to UniProtKB: Q81LV7
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q81LV7
Sequence Annotations Expand
Reference Sequence

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(by identity cutoff) | 3D Structure

Entity ID: 4
Molecule	Chains	Sequence Length	Organism	Details	Image
4-hydroxy-3-methylbut-2-en-1-yl diphosphate synthase	D, F, H	276	Bacillus anthracis str. Sterne	Mutation(s): 0 Gene Names: BAS4180, BA_4502, GBAA_4502, gcpE, ispG EC: 1.17.7.1
UniProt
Find proteins for Q81LV7 (Bacillus anthracis) Explore Q81LV7 Go to UniProtKB: Q81LV7
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q81LV7
Sequence Annotations Expand
Reference Sequence

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 5
Molecule	Chains	Sequence Length	Organism	Details	Image
4-hydroxy-3-methylbut-2-en-1-yl diphosphate synthase	E	276	Bacillus anthracis str. Sterne	Mutation(s): 0 Gene Names: BAS4180, BA_4502, GBAA_4502, gcpE, ispG EC: 1.17.7.1
UniProt
Find proteins for Q81LV7 (Bacillus anthracis) Explore Q81LV7 Go to UniProtKB: Q81LV7
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q81LV7
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
SO4 Query on SO4 Download Ideal Coordinates CCD File SDF format, chain AA [auth G] SDF format, chain I [auth A] SDF format, chain BA [auth G] SDF format, chain CA [auth H] SDF format, chain K [auth B] SDF format, chain N [auth C] SDF format, chain O [auth C] SDF format, chain S [auth D] SDF format, chain T [auth D] SDF format, chain U [auth E] SDF format, chain V [auth E] SDF format, chain W [auth F] SDF format, chain X [auth F] MOL2 format, chain AA [auth G] MOL2 format, chain I [auth A] MOL2 format, chain BA [auth G] MOL2 format, chain CA [auth H] MOL2 format, chain K [auth B] MOL2 format, chain N [auth C] MOL2 format, chain O [auth C] MOL2 format, chain S [auth D] MOL2 format, chain T [auth D] MOL2 format, chain U [auth E] MOL2 format, chain V [auth E] MOL2 format, chain W [auth F] MOL2 format, chain X [auth F]	AA [auth G] BA [auth G] CA [auth H] I [auth A] K [auth B] AA [auth G], BA [auth G], CA [auth H], I [auth A], K [auth B], N [auth C], O [auth C], S [auth D], T [auth D], U [auth E], V [auth E], W [auth F], X [auth F]	SULFATE ION O₄ S QAOWNCQODCNURD-UHFFFAOYSA-L		Interactions Focus chain AA [auth G] Focus chain BA [auth G] Focus chain CA [auth H] Focus chain I [auth A] Focus chain K [auth B] Focus chain N [auth C] Focus chain O [auth C] Focus chain S [auth D] Focus chain T [auth D] Focus chain U [auth E] Focus chain V [auth E] Focus chain W [auth F] Focus chain X [auth F] Interactions & Density Focus chain AA [auth G] Focus chain BA [auth G] Focus chain CA [auth H] Focus chain I [auth A] Focus chain K [auth B] Focus chain N [auth C] Focus chain O [auth C] Focus chain S [auth D] Focus chain T [auth D] Focus chain U [auth E] Focus chain V [auth E] Focus chain W [auth F] Focus chain X [auth F]
CL Query on CL Download Ideal Coordinates CCD File SDF format, chain L [auth B] SDF format, chain Q [auth C] SDF format, chain Z [auth F] SDF format, chain J [auth A] SDF format, chain M [auth B] SDF format, chain P [auth C] SDF format, chain R [auth C] SDF format, chain Y [auth F] MOL2 format, chain L [auth B] MOL2 format, chain Q [auth C] MOL2 format, chain Z [auth F] MOL2 format, chain J [auth A] MOL2 format, chain M [auth B] MOL2 format, chain P [auth C] MOL2 format, chain R [auth C] MOL2 format, chain Y [auth F]	J [auth A] L [auth B] M [auth B] P [auth C] Q [auth C] J [auth A], L [auth B], M [auth B], P [auth C], Q [auth C], R [auth C], Y [auth F], Z [auth F]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain J [auth A] Focus chain L [auth B] Focus chain M [auth B] Focus chain P [auth C] Focus chain Q [auth C] Focus chain R [auth C] Focus chain Y [auth F] Focus chain Z [auth F] Interactions & Density Focus chain J [auth A] Focus chain L [auth B] Focus chain M [auth B] Focus chain P [auth C] Focus chain Q [auth C] Focus chain R [auth C] Focus chain Y [auth F] Focus chain Z [auth F]

Modified Residues 2 Unique
ID	Chains	Type	Formula	2D Diagram	Parent
KCX Query on KCX	A, G	L-PEPTIDE LINKING	C₇ H₁₄ N₂ O₄		LYS
MSE Query on MSE	A, G	L-PEPTIDE LINKING	C₅ H₁₁ N O₂ Se		MET