1MQL

BHA of Ukr/63

PDB DOI: https://doi.org/10.2210/pdb1MQL/pdb

Classification: VIRAL PROTEIN
Organism(s): Influenza A virus
Mutation(s): No

Deposited: 2002-09-16 Released: 2003-08-26
Deposition Author(s): ha, y., stevens, d.j., skehel, j.j., wiley, d.c.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.90 Å
R-Value Free: 0.306
R-Value Work: 0.269
R-Value Observed: 0.269

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: 190.87 kDa
Atom Count: 11,890
Modelled Residue Count: 1,470
Deposited Residue Count: 1,650
Unique protein chains: 2

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Hemagglutinin HA1 chain	A, C [auth D], E [auth G]	329	Influenza A virus	Mutation(s): 0
UniProt
Find proteins for P03442 (Influenza A virus (strain A/Duck/Ukraine/1/1963 H3N8)) Explore P03442 Go to UniProtKB: P03442
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P03442
Sequence Annotations Expand
Reference Sequence

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(by identity cutoff) | 3D Structure

Entity ID: 2
Molecule	Chains	Sequence Length	Organism	Details	Image
Hemagglutinin HA2 chain	B, D [auth E], F [auth H]	221	Influenza A virus	Mutation(s): 0
UniProt
Find proteins for P03442 (Influenza A virus (strain A/Duck/Ukraine/1/1963 H3N8)) Explore P03442 Go to UniProtKB: P03442
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P03442
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
NDG Query on NDG Download Ideal Coordinates CCD File SDF format, chain AA [auth G] SDF format, chain BA [auth G] SDF format, chain DA [auth G] SDF format, chain H [auth A] SDF format, chain K [auth A] SDF format, chain O [auth B] SDF format, chain P [auth B] SDF format, chain Q [auth D] SDF format, chain S [auth D] SDF format, chain T [auth D] SDF format, chain W [auth E] SDF format, chain X [auth G] MOL2 format, chain AA [auth G] MOL2 format, chain BA [auth G] MOL2 format, chain DA [auth G] MOL2 format, chain H [auth A] MOL2 format, chain K [auth A] MOL2 format, chain O [auth B] MOL2 format, chain P [auth B] MOL2 format, chain Q [auth D] MOL2 format, chain S [auth D] MOL2 format, chain T [auth D] MOL2 format, chain W [auth E] MOL2 format, chain X [auth G]	AA [auth G] BA [auth G] DA [auth G] H [auth A] K [auth A] AA [auth G], BA [auth G], DA [auth G], H [auth A], K [auth A], O [auth B], P [auth B], Q [auth D], S [auth D], T [auth D], W [auth E], X [auth G]	2-acetamido-2-deoxy-alpha-D-glucopyranose C₈ H₁₅ N O₆ OVRNDRQMDRJTHS-PVFLNQBWSA-N		Interactions Focus chain AA [auth G] Focus chain BA [auth G] Focus chain DA [auth G] Focus chain H [auth A] Focus chain K [auth A] Focus chain O [auth B] Focus chain P [auth B] Focus chain Q [auth D] Focus chain S [auth D] Focus chain T [auth D] Focus chain W [auth E] Focus chain X [auth G] Interactions & Density Focus chain AA [auth G] Focus chain BA [auth G] Focus chain DA [auth G] Focus chain H [auth A] Focus chain K [auth A] Focus chain O [auth B] Focus chain P [auth B] Focus chain Q [auth D] Focus chain S [auth D] Focus chain T [auth D] Focus chain W [auth E] Focus chain X [auth G]
NAG Query on NAG Download Ideal Coordinates CCD File SDF format, chain CA [auth G] SDF format, chain EA [auth H] SDF format, chain G [auth A] SDF format, chain I [auth A] SDF format, chain J [auth A] SDF format, chain L [auth A] SDF format, chain R [auth D] MOL2 format, chain CA [auth G] MOL2 format, chain EA [auth H] MOL2 format, chain G [auth A] MOL2 format, chain I [auth A] MOL2 format, chain J [auth A] MOL2 format, chain L [auth A] MOL2 format, chain R [auth D]	CA [auth G] EA [auth H] G [auth A] I [auth A] J [auth A] CA [auth G], EA [auth H], G [auth A], I [auth A], J [auth A], L [auth A], R [auth D]	2-acetamido-2-deoxy-beta-D-glucopyranose C₈ H₁₅ N O₆ OVRNDRQMDRJTHS-FMDGEEDCSA-N		Interactions Focus chain CA [auth G] Focus chain EA [auth H] Focus chain G [auth A] Focus chain I [auth A] Focus chain J [auth A] Focus chain L [auth A] Focus chain R [auth D] Interactions & Density Focus chain CA [auth G] Focus chain EA [auth H] Focus chain G [auth A] Focus chain I [auth A] Focus chain J [auth A] Focus chain L [auth A] Focus chain R [auth D]
MAN Query on MAN Download Ideal Coordinates CCD File SDF format, chain M [auth A] SDF format, chain N [auth A] SDF format, chain U [auth D] SDF format, chain V [auth D] SDF format, chain Y [auth G] SDF format, chain Z [auth G] MOL2 format, chain M [auth A] MOL2 format, chain N [auth A] MOL2 format, chain U [auth D] MOL2 format, chain V [auth D] MOL2 format, chain Y [auth G] MOL2 format, chain Z [auth G]	M [auth A] N [auth A] U [auth D] V [auth D] Y [auth G] M [auth A], N [auth A], U [auth D], V [auth D], Y [auth G], Z [auth G]	alpha-D-mannopyranose C₆ H₁₂ O₆ WQZGKKKJIJFFOK-PQMKYFCFSA-N		Interactions Focus chain M [auth A] Focus chain N [auth A] Focus chain U [auth D] Focus chain V [auth D] Focus chain Y [auth G] Focus chain Z [auth G] Interactions & Density Focus chain M [auth A] Focus chain N [auth A] Focus chain U [auth D] Focus chain V [auth D] Focus chain Y [auth G] Focus chain Z [auth G]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.90 Å
R-Value Free: 0.306
R-Value Work: 0.269
R-Value Observed: 0.269
Space Group: C 2 2 2₁

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 147.678	α = 90
b = 147.098	β = 90
c = 251.985	γ = 90

Software Package:

Software Name	Purpose
HKL-2000	data collection
SCALEPACK	data scaling
AMoRE	phasing
CNS	refinement
HKL-2000	data reduction

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2003-08-26

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2003-08-26
Type: Initial release
Version 1.1: 2008-04-28
Changes: Version format compliance
Version 1.2: 2011-07-13
Changes: Non-polymer description, Version format compliance
Version 2.0: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Advisory, Atomic model, Data collection, Derived calculations, Structure summary