3G82

Complex of GS-alpha with the catalytic domains of mammalian adenylyl cyclase: complex with MANT-ITP and Mn

PDB DOI: https://doi.org/10.2210/pdb3G82/pdb

Classification: Lyase/Lyase Inhibitor
Organism(s): Canis lupus familiaris, Rattus norvegicus, Bos taurus
Expression System: Escherichia coli
Mutation(s): Yes

Deposited: 2009-02-11 Released: 2010-02-16
Deposition Author(s): Huebner, M., Mou, T.-C., Sprang, S.R., Seifert, R.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 3.11 Å
R-Value Free: 0.294
R-Value Work: 0.237
R-Value Observed: 0.240

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.3 of the entry. See complete history.

Literature

2',3'-(O)-(N-Methyl)anthraniloyl-inosine 5'-triphosphate is the Most Potent Adenylyl Cyclase 1 and 5 Inhibitor Known so far and Effectively Promotes Catalytic Subunit Assembly in the Absence of Forskolin

Huebner, M., Geduhn, J., Pinto, C., Mou, T.-C., Konig, B., Sprang, S.R., Seifert, R.

To be published.

Macromolecule Content

Total Structure Weight: 96.77 kDa
Atom Count: 5,755
Modelled Residue Count: 708
Deposited Residue Count: 831
Unique protein chains: 3

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Adenylate cyclase type 5	A	225	Canis lupus familiaris	Mutation(s): 1 Gene Names: ADCY5 EC: 4.6.1.1
UniProt
Find proteins for P30803 (Canis lupus familiaris) Explore P30803 Go to UniProtKB: P30803
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P30803
Sequence Annotations Expand
Reference Sequence

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(by identity cutoff) | 3D Structure

Entity ID: 2
Molecule	Chains	Sequence Length	Organism	Details	Image
Adenylate cyclase type 2	B	212	Rattus norvegicus	Mutation(s): 0 Gene Names: Adcy2 EC: 4.6.1.1
UniProt
Find proteins for P26769 (Rattus norvegicus) Explore P26769 Go to UniProtKB: P26769
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P26769
Sequence Annotations Expand
Reference Sequence

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(by identity cutoff) | 3D Structure

Entity ID: 3
Molecule	Chains	Sequence Length	Organism	Details	Image
Guanine nucleotide-binding protein G(s) subunit alpha isoforms short	C	394	Bos taurus	Mutation(s): 0 Gene Names: GNAS, GNAS1
UniProt
Find proteins for P04896 (Bos taurus) Explore P04896 Go to UniProtKB: P04896
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P04896
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 6 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
MI3 Query on MI3 Download Ideal Coordinates CCD File SDF format, chain G [auth A] MOL2 format, chain G [auth A]	G [auth A]	3'-O-{[2-(methylamino)phenyl]carbonyl}inosine 5'-(tetrahydrogen triphosphate) C₁₈ H₂₂ N₅ O₁₅ P₃ YLGJGIQMPBUPHB-LSCFUAHRSA-N		Interactions Focus chain G [auth A] Interactions & Density Focus chain G [auth A]
GSP Query on GSP Download Ideal Coordinates CCD File SDF format, chain J [auth C] MOL2 format, chain J [auth C]	J [auth C]	5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE C₁₀ H₁₆ N₅ O₁₃ P₃ S XOFLBQFBSOEHOG-UUOKFMHZSA-N		Interactions Focus chain J [auth C] Interactions & Density Focus chain J [auth C]
FOK Query on FOK Download Ideal Coordinates CCD File SDF format, chain F [auth A] MOL2 format, chain F [auth A]	F [auth A]	FORSKOLIN C₂₂ H₃₄ O₇ OHCQJHSOBUTRHG-KGGHGJDLSA-N		Interactions Focus chain F [auth A] Interactions & Density Focus chain F [auth A]
MN Query on MN Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain E [auth A] MOL2 format, chain D [auth A] MOL2 format, chain E [auth A]	D [auth A], E [auth A]	MANGANESE (II) ION Mn WAEMQWOKJMHJLA-UHFFFAOYSA-N		Interactions Focus chain D [auth A] Focus chain E [auth A] Interactions & Density Focus chain D [auth A] Focus chain E [auth A]
CL Query on CL Download Ideal Coordinates CCD File SDF format, chain I [auth C] MOL2 format, chain I [auth C]	I [auth C]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain I [auth C] Interactions & Density Focus chain I [auth C]
MG Query on MG Download Ideal Coordinates CCD File SDF format, chain H [auth C] MOL2 format, chain H [auth C]	H [auth C]	MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N		Interactions Focus chain H [auth C] Interactions & Density Focus chain H [auth C]