8UAT

Thermus scotoductus SA-01 Ene-reductase Compound 3b Complex

PDB DOI: https://doi.org/10.2210/pdb8UAT/pdb

Classification: FLAVOPROTEIN
Organism(s): Thermus scotoductus SA-01
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2023-09-22 Released: 2024-07-03
Deposition Author(s): Wilson, L.A., Guddat, L.W., Schenk, G., Scott, C.
Funding Organization(s): Commonwealth Scientific and Industrial Research Organisation (CSIRO)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.76 Å
R-Value Free: 0.271
R-Value Work: 0.233
R-Value Observed: 0.234

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.0 of the entry. See complete history.

Literature

Structural Characterization of Enzymatic Interactions with Functional Nicotinamide Cofactor Biomimetics

Rocha, R.A., Wilson, L.A., Schwartz, B.D., Warden, A.C., Guddat, L.W., Speight, R.E., Malins, L., Schenk, G., Scott, C.

(2024) Catalysts 14

DOI: https://doi.org/10.3390/catal14070399

Macromolecule Content

Total Structure Weight: 326.38 kDa
Atom Count: 22,092
Modelled Residue Count: 2,794
Deposited Residue Count: 2,952
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
NADPH dehydrogenase	A [auth B] B [auth C] C [auth D] D [auth E] E [auth F] A [auth B], B [auth C], C [auth D], D [auth E], E [auth F], F [auth G], G [auth H], H [auth A]	369	Thermus scotoductus SA-01	Mutation(s): 0 Gene Names: TSC_p800090
UniProt
Find proteins for E8PRF1 (Thermus scotoductus (strain ATCC 700910 / SA-01)) Explore E8PRF1 Go to UniProtKB: E8PRF1
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	E8PRF1
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 5 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
FMN Query on FMN Download Ideal Coordinates CCD File SDF format, chain I [auth B] SDF format, chain K [auth C] SDF format, chain L [auth D] SDF format, chain M [auth E] SDF format, chain P [auth F] SDF format, chain T [auth G] SDF format, chain U [auth H] SDF format, chain W [auth A] MOL2 format, chain I [auth B] MOL2 format, chain K [auth C] MOL2 format, chain L [auth D] MOL2 format, chain M [auth E] MOL2 format, chain P [auth F] MOL2 format, chain T [auth G] MOL2 format, chain U [auth H] MOL2 format, chain W [auth A] mmCIF format, chain I [auth B] mmCIF format, chain K [auth C] mmCIF format, chain L [auth D] mmCIF format, chain M [auth E] mmCIF format, chain P [auth F] mmCIF format, chain T [auth G] mmCIF format, chain U [auth H] mmCIF format, chain W [auth A]	I [auth B] K [auth C] L [auth D] M [auth E] P [auth F] I [auth B], K [auth C], L [auth D], M [auth E], P [auth F], T [auth G], U [auth H], W [auth A]	FLAVIN MONONUCLEOTIDE C₁₇ H₂₁ N₄ O₉ P FVTCRASFADXXNN-SCRDCRAPSA-N		Interactions Focus chain I [auth B] Focus chain K [auth C] Focus chain L [auth D] Focus chain M [auth E] Focus chain P [auth F] Focus chain T [auth G] Focus chain U [auth H] Focus chain W [auth A] Interactions & Density Focus chain I [auth B] Focus chain K [auth C] Focus chain L [auth D] Focus chain M [auth E] Focus chain P [auth F] Focus chain T [auth G] Focus chain U [auth H] Focus chain W [auth A]
W3X (Subject of Investigation/LOI) Query on W3X Download Ideal Coordinates CCD File SDF format, chain J [auth B] SDF format, chain O [auth E] SDF format, chain S [auth F] SDF format, chain X [auth A] MOL2 format, chain J [auth B] MOL2 format, chain O [auth E] MOL2 format, chain S [auth F] MOL2 format, chain X [auth A] mmCIF format, chain J [auth B] mmCIF format, chain O [auth E] mmCIF format, chain S [auth F] mmCIF format, chain X [auth A]	J [auth B], O [auth E], S [auth F], X [auth A]	1-[2-(4-hydroxyphenyl)ethyl]-1,4-dihydropyridine-3-carboxamide C₁₄ H₁₆ N₂ O₂ ACNLRZRWSZGYOV-UHFFFAOYSA-N		Interactions Focus chain J [auth B] Focus chain O [auth E] Focus chain S [auth F] Focus chain X [auth A] Interactions & Density Focus chain J [auth B] Focus chain O [auth E] Focus chain S [auth F] Focus chain X [auth A]
IPA Query on IPA Download Ideal Coordinates CCD File SDF format, chain N [auth E] SDF format, chain V [auth H] MOL2 format, chain N [auth E] MOL2 format, chain V [auth H] mmCIF format, chain N [auth E] mmCIF format, chain V [auth H]	N [auth E], V [auth H]	ISOPROPYL ALCOHOL C₃ H₈ O KFZMGEQAYNKOFK-UHFFFAOYSA-N		Interactions Focus chain N [auth E] Focus chain V [auth H] Interactions & Density Focus chain N [auth E] Focus chain V [auth H]
CL Query on CL Download Ideal Coordinates CCD File SDF format, chain R [auth F] MOL2 format, chain R [auth F] mmCIF format, chain R [auth F]	R [auth F]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain R [auth F] Interactions & Density Focus chain R [auth F]
NA Query on NA Download Ideal Coordinates CCD File SDF format, chain Q [auth F] MOL2 format, chain Q [auth F] mmCIF format, chain Q [auth F]	Q [auth F]	SODIUM ION Na FKNQFGJONOIPTF-UHFFFAOYSA-N		Interactions Focus chain Q [auth F] Interactions & Density Focus chain Q [auth F]