8CT0

Crystal structure of FAD reductase CtcQ from Kitasatospora aureofaciens in complex with FAD and NAD

PDB DOI: https://doi.org/10.2210/pdb8CT0/pdb

Classification: FLAVOPROTEIN
Organism(s): Kitasatospora aureofaciens
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2022-05-13 Released: 2023-05-17
Deposition Author(s): Hou, C., Tsodikov, O.V.
Funding Organization(s): Other government

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.45 Å
R-Value Free: 0.256
R-Value Work: 0.194
R-Value Observed: 0.197

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

Crystal structures and complex formation of halogenase CtcP and FAD reductase CtcQ from the chlortetracycline biosynthetic pathway

Hou, C., Garneau-Tsodikova, S., Tsodikov, O.V.

To be published.

Macromolecule Content

Total Structure Weight: 181.37 kDa
Atom Count: 11,093
Modelled Residue Count: 1,378
Deposited Residue Count: 1,592
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Flavin reductase (NADH)	A, B, C, D, E A, B, C, D, E, F, G, H	199	Kitasatospora aureofaciens	Mutation(s): 0 Gene Names: ctcQ, B6264_18520, HS99_0013300 EC: 1.5.1.36
UniProt
Find proteins for S4S3E3 (Kitasatospora aureofaciens) Explore S4S3E3 Go to UniProtKB: S4S3E3
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	S4S3E3
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 4 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
FAD (Subject of Investigation/LOI) Query on FAD Download Ideal Coordinates CCD File SDF format, chain AA [auth F] SDF format, chain DA [auth G] SDF format, chain EA [auth G] SDF format, chain GA [auth H] SDF format, chain I [auth A] SDF format, chain J [auth A] SDF format, chain L [auth B] SDF format, chain M [auth B] SDF format, chain O [auth C] SDF format, chain S [auth D] SDF format, chain T [auth D] SDF format, chain W [auth E] SDF format, chain X [auth E] SDF format, chain Z [auth F] MOL2 format, chain AA [auth F] MOL2 format, chain DA [auth G] MOL2 format, chain EA [auth G] MOL2 format, chain GA [auth H] MOL2 format, chain I [auth A] MOL2 format, chain J [auth A] MOL2 format, chain L [auth B] MOL2 format, chain M [auth B] MOL2 format, chain O [auth C] MOL2 format, chain S [auth D] MOL2 format, chain T [auth D] MOL2 format, chain W [auth E] MOL2 format, chain X [auth E] MOL2 format, chain Z [auth F]	AA [auth F] DA [auth G] EA [auth G] GA [auth H] I [auth A] AA [auth F], DA [auth G], EA [auth G], GA [auth H], I [auth A], J [auth A], L [auth B], M [auth B], O [auth C], S [auth D], T [auth D], W [auth E], X [auth E], Z [auth F]	FLAVIN-ADENINE DINUCLEOTIDE C₂₇ H₃₃ N₉ O₁₅ P₂ VWWQXMAJTJZDQX-UYBVJOGSSA-N		Interactions Focus chain AA [auth F] Focus chain DA [auth G] Focus chain EA [auth G] Focus chain GA [auth H] Focus chain I [auth A] Focus chain J [auth A] Focus chain L [auth B] Focus chain M [auth B] Focus chain O [auth C] Focus chain S [auth D] Focus chain T [auth D] Focus chain W [auth E] Focus chain X [auth E] Focus chain Z [auth F] Interactions & Density Focus chain AA [auth F] Focus chain DA [auth G] Focus chain EA [auth G] Focus chain GA [auth H] Focus chain I [auth A] Focus chain J [auth A] Focus chain L [auth B] Focus chain M [auth B] Focus chain O [auth C] Focus chain S [auth D] Focus chain T [auth D] Focus chain W [auth E] Focus chain X [auth E] Focus chain Z [auth F]
NAI Query on NAI Download Ideal Coordinates CCD File SDF format, chain HA [auth H] MOL2 format, chain HA [auth H]	HA [auth H]	1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE C₂₁ H₂₉ N₇ O₁₄ P₂ BOPGDPNILDQYTO-NNYOXOHSSA-N		Interactions Focus chain HA [auth H] Interactions & Density Focus chain HA [auth H]
NAD (Subject of Investigation/LOI) Query on NAD Download Ideal Coordinates CCD File SDF format, chain P [auth C] MOL2 format, chain P [auth C]	P [auth C]	NICOTINAMIDE-ADENINE-DINUCLEOTIDE C₂₁ H₂₇ N₇ O₁₄ P₂ BAWFJGJZGIEFAR-NNYOXOHSSA-N		Interactions Focus chain P [auth C] Interactions & Density Focus chain P [auth C]
PO4 (Subject of Investigation/LOI) Query on PO4 Download Ideal Coordinates CCD File SDF format, chain BA [auth F] SDF format, chain CA [auth F] SDF format, chain FA [auth G] SDF format, chain IA [auth H] SDF format, chain JA [auth H] SDF format, chain K [auth A] SDF format, chain N [auth B] SDF format, chain Q [auth C] SDF format, chain R [auth C] SDF format, chain U [auth D] SDF format, chain V [auth D] SDF format, chain Y [auth E] MOL2 format, chain BA [auth F] MOL2 format, chain CA [auth F] MOL2 format, chain FA [auth G] MOL2 format, chain IA [auth H] MOL2 format, chain JA [auth H] MOL2 format, chain K [auth A] MOL2 format, chain N [auth B] MOL2 format, chain Q [auth C] MOL2 format, chain R [auth C] MOL2 format, chain U [auth D] MOL2 format, chain V [auth D] MOL2 format, chain Y [auth E]	BA [auth F] CA [auth F] FA [auth G] IA [auth H] JA [auth H] BA [auth F], CA [auth F], FA [auth G], IA [auth H], JA [auth H], K [auth A], N [auth B], Q [auth C], R [auth C], U [auth D], V [auth D], Y [auth E]	PHOSPHATE ION O₄ P NBIIXXVUZAFLBC-UHFFFAOYSA-K		Interactions Focus chain BA [auth F] Focus chain CA [auth F] Focus chain FA [auth G] Focus chain IA [auth H] Focus chain JA [auth H] Focus chain K [auth A] Focus chain N [auth B] Focus chain Q [auth C] Focus chain R [auth C] Focus chain U [auth D] Focus chain V [auth D] Focus chain Y [auth E] Interactions & Density Focus chain BA [auth F] Focus chain CA [auth F] Focus chain FA [auth G] Focus chain IA [auth H] Focus chain JA [auth H] Focus chain K [auth A] Focus chain N [auth B] Focus chain Q [auth C] Focus chain R [auth C] Focus chain U [auth D] Focus chain V [auth D] Focus chain Y [auth E]