1INF

INFLUENZA VIRUS B/LEE/40 NEURAMINIDASE COMPLEXED WITH BANA113 INHIBITOR

PDB DOI: https://doi.org/10.2210/pdb1INF/pdb

Classification: HYDROLASE (O-GLYCOSYL)
Organism(s): Influenza B virus
Mutation(s): No

Deposited: 1995-07-07 Released: 1996-08-17
Deposition Author(s): Jedrzejas, M.J., Luo, M.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.40 Å
R-Value Work: 0.159
R-Value Observed: 0.159

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 2.0 of the entry. See complete history.

Macromolecule Content

Total Structure Weight: 43.97 kDa
Atom Count: 3,195
Modelled Residue Count: 390
Deposited Residue Count: 390
Unique protein chains: 1

Macromolecules

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Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
INFLUENZA VIRUS B/LEE/40 NEURAMINIDASE	A	390	Influenza B virus	Mutation(s): 0 EC: 3.2.1.18
UniProt
Find proteins for P03474 (Influenza B virus (strain B/Lee/1940)) Explore P03474 Go to UniProtKB: P03474
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P03474
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
ST4 Query on ST4 Download Ideal Coordinates CCD File SDF format, chain E [auth A] MOL2 format, chain E [auth A]	E [auth A]	4-(ACETYLAMINO)-3-GUANIDINOBENZOIC ACID C₁₀ H₁₄ N₄ O₃ HIXHCUDMJUERSJ-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Interactions & Density Focus chain E [auth A]
NAG Query on NAG Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 format, chain B [auth A]	B [auth A]	2-acetamido-2-deoxy-beta-D-glucopyranose C₈ H₁₅ N O₆ OVRNDRQMDRJTHS-FMDGEEDCSA-N		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]
CA Query on CA Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain C [auth A] MOL2 format, chain D [auth A] MOL2 format, chain C [auth A]	C [auth A], D [auth A]	CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Focus chain D [auth A] Interactions & Density Focus chain C [auth A] Focus chain D [auth A]

Binding Affinity Annotations
ID	Source	Binding Affinity
ST4	Binding MOAD: 1INF	IC50: 1.00e+4 (nM) from 1 assay(s)
ST4	PDBBind: 1INF	IC50: 1.00e+4 (nM) from 1 assay(s)

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.40 Å
R-Value Work: 0.159
R-Value Observed: 0.159
Space Group: P 4 2₁ 2

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 124.25	α = 90
b = 124.25	β = 90
c = 71.35	γ = 90

Software Package:

Software Name	Purpose
XENGEN	data collection
X-PLOR	model building
X-PLOR	refinement
XENGEN	data reduction
X-PLOR	phasing

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 1996-08-17

Deposition Author(s):

Jedrzejas, M.J.

Luo, M.

Revision History (Full details and data files)

Version 1.0: 1996-08-17
Type: Initial release
Version 1.1: 2008-03-24
Changes: Version format compliance
Version 1.2: 2011-07-13
Changes: Derived calculations, Version format compliance
Version 2.0: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Atomic model, Data collection, Derived calculations, Other, Structure summary

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Help and Resources

1INF

INFLUENZA VIRUS B/LEE/40 NEURAMINIDASE COMPLEXED WITH BANA113 INHIBITOR

Entity ID: 1

UniProt

Entity Groups

Sequence Annotations

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Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)