7CPQ

crystal structure of T2R-TTL-(+)-6-Cl-JP18 complex

PDB DOI: https://doi.org/10.2210/pdb7CPQ/pdb

Classification: CELL CYCLE
Organism(s): Bos taurus, Rattus norvegicus, Gallus gallus
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2020-08-07 Released: 2021-08-11
Deposition Author(s): Jiang, H., Luo, C.
Funding Organization(s): National Natural Science Foundation of China (NSFC)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.60 Å
R-Value Free: 0.267
R-Value Work: 0.220
R-Value Observed: 0.222

Starting Model: experimental
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Ligand Structure Quality Assessment

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

Literature

crystal structure of T2R-TTL-(+)-6-Cl-JP18 complex

Jiang, H., Luo, C.

To be published.

Macromolecule Content

Total Structure Weight: 269.17 kDa
Atom Count: 16,925
Modelled Residue Count: 2,082
Deposited Residue Count: 2,359
Unique protein chains: 4

Macromolecules

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Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Tubulin alpha-1B chain	A, C	451	Bos taurus	Mutation(s): 0 EC: 3.6.5
UniProt
Find proteins for P81947 (Bos taurus) Explore P81947 Go to UniProtKB: P81947
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P81947
Sequence Annotations Expand
Reference Sequence

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Entity ID: 2
Molecule	Chains	Sequence Length	Organism	Details	Image
Tubulin beta-2B chain	B, D	445	Bos taurus	Mutation(s): 0
UniProt
Find proteins for Q6B856 (Bos taurus) Explore Q6B856 Go to UniProtKB: Q6B856
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q6B856
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Reference Sequence

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Entity ID: 3
Molecule	Chains	Sequence Length	Organism	Details	Image
Stathmin-4	E	189	Rattus norvegicus	Mutation(s): 0 Gene Names: Stmn4
UniProt
Find proteins for P63043 (Rattus norvegicus) Explore P63043 Go to UniProtKB: P63043
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P63043
Sequence Annotations Expand
Reference Sequence

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(by identity cutoff) | 3D Structure

Entity ID: 4
Molecule	Chains	Sequence Length	Organism	Details	Image
Tubulin tyrosine ligase	F	378	Gallus gallus	Mutation(s): 0 Gene Names: TTL
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 8 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
GTP Query on GTP Download Ideal Coordinates CCD File SDF format, chain G [auth A] SDF format, chain O [auth C] MOL2 format, chain G [auth A] MOL2 format, chain O [auth C] mmCIF format, chain G [auth A] mmCIF format, chain O [auth C]	G [auth A], O [auth C]	GUANOSINE-5'-TRIPHOSPHATE C₁₀ H₁₆ N₅ O₁₄ P₃ XKMLYUALXHKNFT-UUOKFMHZSA-N		Interactions Focus chain G [auth A] Focus chain O [auth C] Interactions & Density Focus chain G [auth A] Focus chain O [auth C]
GDP Query on GDP Download Ideal Coordinates CCD File SDF format, chain K [auth B] SDF format, chain V [auth D] MOL2 format, chain K [auth B] MOL2 format, chain V [auth D] mmCIF format, chain K [auth B] mmCIF format, chain V [auth D]	K [auth B], V [auth D]	GUANOSINE-5'-DIPHOSPHATE C₁₀ H₁₅ N₅ O₁₁ P₂ QGWNDRXFNXRZMB-UUOKFMHZSA-N		Interactions Focus chain K [auth B] Focus chain V [auth D] Interactions & Density Focus chain K [auth B] Focus chain V [auth D]
G9X (Subject of Investigation/LOI) Query on G9X Download Ideal Coordinates CCD File SDF format, chain J [auth B] MOL2 format, chain J [auth B] mmCIF format, chain J [auth B]	J [auth B]	(6R)-6-[(6-chloranyl-1H-indol-3-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one C₂₀ H₁₈ Cl N O GVUXLVCNOFJITN-CQSZACIVSA-N		Interactions Focus chain J [auth B] Interactions & Density Focus chain J [auth B]
MES Query on MES 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]	2-(N-MORPHOLINO)-ETHANESULFONIC ACID C₆ H₁₃ N O₄ S SXGZJKUKBWWHRA-UHFFFAOYSA-N		Interactions Focus chain N [auth B] Interactions & Density Focus chain N [auth B]
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain P [auth C] SDF format, chain Q [auth C] MOL2 format, chain P [auth C] MOL2 format, chain Q [auth C] mmCIF format, chain P [auth C] mmCIF format, chain Q [auth C]	P [auth C], Q [auth C]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain P [auth C] Focus chain Q [auth C] Interactions & Density Focus chain P [auth C] Focus chain Q [auth C]
IMD Query on IMD Download Ideal Coordinates CCD File SDF format, chain T [auth C] SDF format, chain U [auth C] SDF format, chain X [auth E] MOL2 format, chain T [auth C] MOL2 format, chain U [auth C] MOL2 format, chain X [auth E] mmCIF format, chain T [auth C] mmCIF format, chain U [auth C] mmCIF format, chain X [auth E]	T [auth C], U [auth C], X [auth E]	IMIDAZOLE C₃ H₅ N₂ RAXXELZNTBOGNW-UHFFFAOYSA-O		Interactions Focus chain T [auth C] Focus chain U [auth C] Focus chain X [auth E] Interactions & Density Focus chain T [auth C] Focus chain U [auth C] Focus chain X [auth E]
CA Query on CA Download Ideal Coordinates CCD File SDF format, chain I [auth A] SDF format, chain M [auth B] SDF format, chain S [auth C] MOL2 format, chain I [auth A] MOL2 format, chain M [auth B] MOL2 format, chain S [auth C] mmCIF format, chain I [auth A] mmCIF format, chain M [auth B] mmCIF format, chain S [auth C]	I [auth A], M [auth B], S [auth C]	CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N		Interactions Focus chain I [auth A] Focus chain M [auth B] Focus chain S [auth C] Interactions & Density Focus chain I [auth A] Focus chain M [auth B] Focus chain S [auth C]
MG Query on MG Download Ideal Coordinates CCD File SDF format, chain H [auth A] SDF format, chain L [auth B] SDF format, chain R [auth C] SDF format, chain W [auth D] SDF format, chain Y [auth F] MOL2 format, chain H [auth A] MOL2 format, chain L [auth B] MOL2 format, chain R [auth C] MOL2 format, chain W [auth D] MOL2 format, chain Y [auth F] mmCIF format, chain H [auth A] mmCIF format, chain L [auth B] mmCIF format, chain R [auth C] mmCIF format, chain W [auth D] mmCIF format, chain Y [auth F]	H [auth A], L [auth B], R [auth C], W [auth D], Y [auth F]	MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N		Interactions Focus chain H [auth A] Focus chain L [auth B] Focus chain R [auth C] Focus chain W [auth D] Focus chain Y [auth F] Interactions & Density Focus chain H [auth A] Focus chain L [auth B] Focus chain R [auth C] Focus chain W [auth D] Focus chain Y [auth F]