4BLJ

Galectin-3c in complex with Bisamido-thiogalactoside derivate 2

PDB DOI: https://doi.org/10.2210/pdb4BLJ/pdb

Classification: SUGAR BINDING PROTEIN
Organism(s): Homo sapiens
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2013-05-03 Released: 2014-05-14
Deposition Author(s): Noresson, A.L., Oberg, C.T., Engstrom, O., Hakansson, M., Logan, D.T., Leffler, H., Nilsson, U.J.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.20 Å
R-Value Free: 0.177
R-Value Observed: 0.123

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.2 of the entry. See complete history.

Literature

Controlling Protein Conformation Through Electronic Fine-Tuning of Arginine-Arene Interactions: Synthetic, Structural, and Biological Studies

Noresson, A.L., Oberg, C.T., Engstrom, O., Hakansson, M., Logan, D.T., Leffler, H., Nilsson, U.J.

To be published.

Macromolecule Content

Total Structure Weight: 16.36 kDa
Atom Count: 1,572
Modelled Residue Count: 138
Deposited Residue Count: 138
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
GALECTIN-3	A	138	Homo sapiens	Mutation(s): 0
UniProt & NIH Common Fund Data Resources
Find proteins for P17931 (Homo sapiens) Explore P17931 Go to UniProtKB: P17931
PHAROS: P17931 GTEx: ENSG00000131981
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P17931
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
70B Query on 70B Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 format, chain B [auth A]	B [auth A]	Bis-(3-deoxy-3-(3-methoxy-benzamido)-b-D-galactopyranosyl)-sulfide C₂₈ H₃₆ N₂ O₁₂ S QBKIEMZLDPHISU-CWKIZLMASA-N		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]

Binding Affinity Annotations
ID	Source	Binding Affinity
70B	BindingDB: 4BLJ	Kd: 2100 (nM) from 1 assay(s)

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 1.20 Å
R-Value Free: 0.177
R-Value Observed: 0.123
Space Group: P 2₁ 2₁ 2₁

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 36.24	α = 90
b = 57.88	β = 90
c = 62.56	γ = 90

Software Package:

Software Name	Purpose
SHELXL-97	refinement
XDS	data reduction
XSCALE	data scaling

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2014-05-14

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2014-05-14
Type: Initial release
Version 1.1: 2018-01-17
Changes: Data collection
Version 1.2: 2023-12-20
Changes: Data collection, Database references, Derived calculations, Other, Refinement description

Prepare Data

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Deposit Data

Help and Resources

4BLJ

Galectin-3c in complex with Bisamido-thiogalactoside derivate 2

Controlling Protein Conformation Through Electronic Fine-Tuning of Arginine-Arene Interactions: Synthetic, Structural, and Biological Studies

Entity ID: 1

UniProt & NIH Common Fund Data Resources

Entity Groups

Sequence Annotations

Expand

Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)