4MTB

Bovine trypsin in complex with small molecule inhibitor

PDB DOI: https://doi.org/10.2210/pdb4MTB/pdb

Classification: HYDROLASE/HYDROLASE INHIBITOR
Organism(s): Bos taurus
Mutation(s): No

Deposited: 2013-09-19 Released: 2014-12-24
Deposition Author(s): Wagner, S., Heine, A., Steinmetzer, T.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.22 Å
R-Value Free: 0.164
R-Value Work: 0.135
R-Value Observed: 0.137

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

X-ray structure of trypsin-inhibitor-complex

Wagner, S., Heine, A., Steinmetzer, T.

To be published.

Macromolecule Content

Total Structure Weight: 23.83 kDa
Atom Count: 2,029
Modelled Residue Count: 223
Deposited Residue Count: 223
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Cationic trypsin	A	223	Bos taurus	Mutation(s): 0 EC: 3.4.21.4
UniProt
Find proteins for P00760 (Bos taurus) Explore P00760 Go to UniProtKB: P00760
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P00760
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
BZY Query on BZY 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]	(2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1-oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide C₂₁ H₂₇ N₅ O₃ GVEMEQSTGJKMAX-SCLBCKFNSA-N		Interactions Focus chain C [auth A] Interactions & Density Focus chain C [auth A]
IMD Query on IMD Download Ideal Coordinates CCD File SDF format, chain D [auth A] MOL2 format, chain D [auth A] mmCIF format, chain D [auth A]	D [auth A]	IMIDAZOLE C₃ H₅ N₂ RAXXELZNTBOGNW-UHFFFAOYSA-O		Interactions Focus chain D [auth A] Interactions & Density Focus chain D [auth A]
CA Query on CA 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]	CALCIUM ION Ca BHPQYMZQTOCNFJ-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: 1.22 Å
R-Value Free: 0.164
R-Value Work: 0.135
R-Value Observed: 0.137
Space Group: P 3₁ 2 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 54.959	α = 90
b = 54.959	β = 90
c = 108.059	γ = 120

Software Package:

Software Name	Purpose
MAR345dtb	data collection
PHASER	phasing
PHENIX	refinement
HKL-2000	data reduction
HKL-2000	data scaling

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2014-12-24

Deposition Author(s):

Wagner, S.

Heine, A.

Steinmetzer, T.

Revision History (Full details and data files)

Version 1.0: 2014-12-24
Type: Initial release
Version 1.1: 2023-09-20
Changes: Data collection, Database references, Derived calculations, Refinement description
Version 1.2: 2024-10-30
Changes: Structure summary

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Help and Resources

4MTB

Bovine trypsin in complex with small molecule inhibitor

X-ray structure of trypsin-inhibitor-complex

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)