7VVE

Complex structure of a leaf-branch compost cutinase variant in complex with mono(2-hydroxyethyl) terephthalic acid

PDB DOI: https://doi.org/10.2210/pdb7VVE/pdb

Classification: HYDROLASE
Organism(s): unidentified prokaryotic organism
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2021-11-05 Released: 2022-03-09
Deposition Author(s): Niu, D., Zeng, W., Huang, J.W., Chen, C.C., Liu, W.D., Guo, R.T.
Funding Organization(s): Not funded

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.98 Å
R-Value Free: 0.187
R-Value Work: 0.139
R-Value Observed: 0.141

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

Substrate-Binding Mode of a Thermophilic PET Hydrolase and Engineering the Enzyme to Enhance the Hydrolytic Efficacy.

Zeng, W., Li, X., Yang, Y., Min, J., Huang, J.-W., Liu, W., Niu, D., Yang, X., Han, X., Zhang, L., Dai, L., Chen, C.-C., Guo, R.-T.

(2022) ACS Catal 12: 3033-3040

DOI: https://doi.org/10.1021/acscatal.1c05800

Macromolecule Content

Total Structure Weight: 56.61 kDa
Atom Count: 4,654
Modelled Residue Count: 518
Deposited Residue Count: 520
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Leaf-branch compost cutinase	A, B	260	unidentified prokaryotic organism	Mutation(s): 0 EC: 3.1.1.74 (PDB Primary Data), 3.1.1.101 (PDB Primary Data)
UniProt
Find proteins for G9BY57 (Unknown prokaryotic organism) Explore G9BY57 Go to UniProtKB: G9BY57
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	G9BY57
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 4 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
C9C (Subject of Investigation/LOI) Query on C9C Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain J [auth B] MOL2 format, chain D [auth A] MOL2 format, chain J [auth B] mmCIF format, chain D [auth A] mmCIF format, chain J [auth B]	D [auth A], J [auth B]	4-(2-hydroxyethyloxycarbonyl)benzoic acid C₁₀ H₁₀ O₅ BCBHDSLDGBIFIX-UHFFFAOYSA-N		Interactions Focus chain D [auth A] Focus chain J [auth B] Interactions & Density Focus chain D [auth A] Focus chain J [auth B]
PG0 (Subject of Investigation/LOI) Query on PG0 Download Ideal Coordinates CCD File SDF format, chain H [auth A] MOL2 format, chain H [auth A] mmCIF format, chain H [auth A]	H [auth A]	2-(2-METHOXYETHOXY)ETHANOL C₅ H₁₂ O₃ SBASXUCJHJRPEV-UHFFFAOYSA-N		Interactions Focus chain H [auth A] Interactions & Density Focus chain H [auth A]
PEG (Subject of Investigation/LOI) Query on PEG Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain F [auth A] SDF format, chain G [auth A] MOL2 format, chain E [auth A] MOL2 format, chain F [auth A] MOL2 format, chain G [auth A] mmCIF format, chain E [auth A] mmCIF format, chain F [auth A] mmCIF format, chain G [auth A]	E [auth A], F [auth A], G [auth A]	DI(HYDROXYETHYL)ETHER C₄ H₁₀ O₃ MTHSVFCYNBDYFN-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Focus chain F [auth A] Focus chain G [auth A] Interactions & Density Focus chain E [auth A] Focus chain F [auth A] Focus chain G [auth A]
CA Query on CA Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain I [auth B] MOL2 format, chain C [auth A] MOL2 format, chain I [auth B] mmCIF format, chain C [auth A] mmCIF format, chain I [auth B]	C [auth A], I [auth B]	CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Focus chain I [auth B] Interactions & Density Focus chain C [auth A] Focus chain I [auth B]