1DUI

Subtilisin BPN' from Bacillus amyloliquefaciens, crystal growth mutant

PDB DOI: https://doi.org/10.2210/pdb1DUI/pdb

Classification: HYDROLASE
Organism(s): Bacillus amyloliquefaciens
Expression System: Bacillus amyloliquefaciens
Mutation(s): Yes

Deposited: 2000-01-17 Released: 2000-01-28
Deposition Author(s): Pan, Q., Gallagher, D.T.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.00 Å
R-Value Free:
0.283 (Depositor)
R-Value Work:
0.200 (Depositor), 0.190 (DCC)
R-Value Observed:
0.200 (Depositor)

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.4 of the entry. See complete history.

Literature

Probing Protein Interaction Chemistry Through Crystal Growth: Structure, Mutation, and Mechanism in Subtilisin s88

Pan, Q., Gallagher, D.T.

(2000) J Cryst Growth 212: 555-563

Macromolecule Content

Total Structure Weight: 26.84 kDa
Atom Count: 1,983
Modelled Residue Count: 266
Deposited Residue Count: 266
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
PROTEIN (SUBTILISIN BPN')	A	266	Bacillus amyloliquefaciens	Mutation(s): 10 EC: 3.4.21.62
UniProt
Find proteins for P00782 (Bacillus amyloliquefaciens) Explore P00782 Go to UniProtKB: P00782
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P00782
Sequence Annotations Expand
Reference Sequence LOADING

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
DFP Query on DFP Download Ideal Coordinates CCD File SDF format, chain C [auth A] MOL2 format, chain C [auth A] mmCIF format, chain C [auth A]	C [auth A]	DIISOPROPYL PHOSPHONATE C₆ H₁₅ O₃ P BLKXLEPPVDUHBY-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Interactions & Density Focus chain C [auth A]
NA Query on NA Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 format, chain B [auth A] mmCIF format, chain B [auth A]	B [auth A]	SODIUM ION Na FKNQFGJONOIPTF-UHFFFAOYSA-N		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.00 Å
R-Value Free: 0.283 (Depositor)
R-Value Work: 0.200 (Depositor), 0.190 (DCC)
R-Value Observed: 0.200 (Depositor)

Space Group: P 2₁ 2₁ 2₁

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 46.289	α = 90
b = 58.527	β = 90
c = 85.168	γ = 90

Software Package:

Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
TNT	refinement
TNT	phasing

Structure Validation

View Full Validation Report

Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2000-01-28

Deposition Author(s):

Gallagher, D.T.

Revision History (Full details and data files)

Version 1.0: 2000-01-28
Type: Initial release
Version 1.1: 2008-04-27
Changes: Version format compliance
Version 1.2: 2011-07-13
Changes: Version format compliance
Version 1.3: 2021-11-03
Changes: Database references, Derived calculations
Version 1.4: 2024-11-13
Changes: Data collection, Structure summary

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.