8AUT | pdb_00008aut

WelO5* L221A bound to Zn(II), Cl, 2-oxoglutarate, and 12-epi-hapalindole C

PDB DOI: https://doi.org/10.2210/pdb8AUT/pdb

Classification: OXIDOREDUCTASE
Organism(s): Hapalosiphon welwitschii UH IC-52-3
Expression System: Escherichia coli BL21(DE3)
Mutation(s): Yes

Deposited: 2022-08-25 Released: 2022-11-02
Deposition Author(s): Buller, R., Hueppi, S., Voss, M., Schaub, D.
Funding Organization(s): Swiss National Science Foundation

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.69 Å
R-Value Free:
0.232 (Depositor), 0.240 (DCC)
R-Value Work:
0.186 (Depositor), 0.190 (DCC)

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

Enzyme engineering enables inversion of substrate stereopreference of the halogenase WelO5*

Voss, M., Huppi, S., Schaub, D., Hayashi, T., Ligibel, M., Sager, E., Schroer, K., Snajdrova, R., Buller, R.M.U.

(2022) ChemCatChem

DOI: https://doi.org/10.1002/cctc.202201115

Macromolecule Content

Total Structure Weight: 140.87 kDa
Atom Count: 8,961
Modelled Residue Count: 1,101
Deposited Residue Count: 1,240
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Oxidoreductase	A, B, C, D	310	Hapalosiphon welwitschii UH IC-52-3	Mutation(s): 1 Gene Names: welO15
UniProt
Find proteins for A0A075X7C6 (Hapalosiphon welwitschii UH IC-52-3) Explore A0A075X7C6 Go to UniProtKB: A0A075X7C6
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	A0A075X7C6
Sequence Annotations Expand
Reference Sequence LOADING

Small Molecules

Ligands 6 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
OAU (Subject of Investigation/LOI) Query on OAU Download Ideal Coordinates CCD File SDF format, chain H [auth A] SDF format, chain M [auth B] SDF format, chain T [auth C] SDF format, chain X [auth D] MOL2 format, chain H [auth A] MOL2 format, chain M [auth B] MOL2 format, chain T [auth C] MOL2 format, chain X [auth D] mmCIF format, chain H [auth A] mmCIF format, chain M [auth B] mmCIF format, chain T [auth C] mmCIF format, chain X [auth D]	H [auth A], M [auth B], T [auth C], X [auth D]	3-[(1~{S},2~{R},3~{S},6~{S})-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-yl-cyclohexyl]-1~{H}-indole C₂₁ H₂₄ N₂ KGWATBYKCMCFLC-CGRMTHRGSA-N		Interactions Focus chain H [auth A] Focus chain M [auth B] Focus chain T [auth C] Focus chain X [auth D] Interactions & Density Focus chain H [auth A] Focus chain M [auth B] Focus chain T [auth C] Focus chain X [auth D]
AKG (Subject of Investigation/LOI) Query on AKG Download Ideal Coordinates CCD File SDF format, chain L [auth B] SDF format, chain S [auth C] SDF format, chain G [auth A] SDF format, chain W [auth D] MOL2 format, chain L [auth B] MOL2 format, chain S [auth C] MOL2 format, chain G [auth A] MOL2 format, chain W [auth D] mmCIF format, chain L [auth B] mmCIF format, chain S [auth C] mmCIF format, chain G [auth A] mmCIF format, chain W [auth D]	G [auth A], L [auth B], S [auth C], W [auth D]	2-OXOGLUTARIC ACID C₅ H₆ O₅ KPGXRSRHYNQIFN-UHFFFAOYSA-N		Interactions Focus chain G [auth A] Focus chain L [auth B] Focus chain S [auth C] Focus chain W [auth D] Interactions & Density Focus chain G [auth A] Focus chain L [auth B] Focus chain S [auth C] Focus chain W [auth D]
SO4 Query on SO4 Download Ideal Coordinates CCD File SDF format, chain I [auth A] SDF format, chain O [auth B] SDF format, chain P [auth B] MOL2 format, chain I [auth A] MOL2 format, chain O [auth B] MOL2 format, chain P [auth B] mmCIF format, chain I [auth A] mmCIF format, chain O [auth B] mmCIF format, chain P [auth B]	I [auth A], O [auth B], P [auth B]	SULFATE ION O₄ S QAOWNCQODCNURD-UHFFFAOYSA-L		Interactions Focus chain I [auth A] Focus chain O [auth B] Focus chain P [auth B] Interactions & Density Focus chain I [auth A] Focus chain O [auth B] Focus chain P [auth B]
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain N [auth B] MOL2 format, chain N [auth B] mmCIF format, chain N [auth B]	N [auth B]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain N [auth B] Interactions & Density Focus chain N [auth B]
ZN (Subject of Investigation/LOI) Query on ZN Download Ideal Coordinates CCD File SDF format, chain U [auth D] SDF format, chain E [auth A] SDF format, chain J [auth B] SDF format, chain Q [auth C] MOL2 format, chain U [auth D] MOL2 format, chain E [auth A] MOL2 format, chain J [auth B] MOL2 format, chain Q [auth C] mmCIF format, chain U [auth D] mmCIF format, chain E [auth A] mmCIF format, chain J [auth B] mmCIF format, chain Q [auth C]	E [auth A], J [auth B], Q [auth C], U [auth D]	ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Focus chain J [auth B] Focus chain Q [auth C] Focus chain U [auth D] Interactions & Density Focus chain E [auth A] Focus chain J [auth B] Focus chain Q [auth C] Focus chain U [auth D]
CL (Subject of Investigation/LOI) Query on CL Download Ideal Coordinates CCD File SDF format, chain R [auth C] SDF format, chain V [auth D] SDF format, chain F [auth A] SDF format, chain K [auth B] MOL2 format, chain R [auth C] MOL2 format, chain V [auth D] MOL2 format, chain F [auth A] MOL2 format, chain K [auth B] mmCIF format, chain R [auth C] mmCIF format, chain V [auth D] mmCIF format, chain F [auth A] mmCIF format, chain K [auth B]	F [auth A], K [auth B], R [auth C], V [auth D]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain F [auth A] Focus chain K [auth B] Focus chain R [auth C] Focus chain V [auth D] Interactions & Density Focus chain F [auth A] Focus chain K [auth B] Focus chain R [auth C] Focus chain V [auth D]