5WLU | pdb_00005wlu

Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide

PDB DOI: https://doi.org/10.2210/pdb5WLU/pdb

Classification: LYASE/INHIBITOR
Organism(s): Homo sapiens
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2017-07-27 Released: 2018-08-01
Deposition Author(s): Lomelino, C.L., Andring, J.T., McKenna, R.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.39 Å
R-Value Free:
0.271 (Depositor), 0.270 (DCC)
R-Value Work:
0.247 (Depositor), 0.250 (DCC)
R-Value Observed:
0.248 (Depositor)

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.1 of the entry. See complete history.

Literature

Hybrids for multitargeted therapy Beta Adrenergic Receptor modulators CAIs

Nocentini, A., Ceruso, M., Bua, S., Lomelino, C.L., Andring, J.T., McKenna, R., Lanzi, C., Masini, E., Pecori, R., Matucci, R., Filippi, L., Gratteri, P., Carta, F., Selleri, S., Supuran, C.T.

To be published.

Macromolecule Content

Total Structure Weight: 29.35 kDa
Atom Count: 2,191
Modelled Residue Count: 257
Deposited Residue Count: 257
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Carbonic Anhydrase IX-mimic	A	257	Homo sapiens	Mutation(s): 0 Gene Names: CA2 EC: 4.2.1.1 (PDB Primary Data), 4.2.1.69 (UniProt)
UniProt & NIH Common Fund Data Resources
Find proteins for P00918 (Homo sapiens) Explore P00918 Go to UniProtKB: P00918
PHAROS: P00918 GTEx: ENSG00000104267
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P00918
Sequence Annotations Expand
Reference Sequence LOADING

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
42G (Subject of Investigation/LOI) Query on 42G 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]	4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide C₂₁ H₂₉ N₃ O₅ S GSFLHNJHWSDSTE-GOSISDBHSA-N		Interactions Focus chain C [auth A] Interactions & Density Focus chain C [auth A]
ZN Query on ZN 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]	ZINC ION Zn PTFCDOFLOPIGGS-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: 1.39 Å
R-Value Free: 0.271 (Depositor), 0.270 (DCC)
R-Value Work: 0.247 (Depositor), 0.250 (DCC)
R-Value Observed: 0.248 (Depositor)

Space Group: P 1 2₁ 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 42.142	α = 90
b = 41.501	β = 104.02
c = 72.257	γ = 90

Software Package:

Software Name	Purpose
HKL-2000	data scaling
PHENIX	refinement
PDB_EXTRACT	data extraction
HKL-2000	data reduction
PHENIX	phasing

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2018-08-01

Deposition Author(s):

Lomelino, C.L.

Andring, J.T.

McKenna, R.

Revision History (Full details and data files)

Version 1.0: 2018-08-01
Type: Initial release
Version 1.1: 2023-10-04
Changes: Advisory, Data collection, Database references, Refinement description

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Validate Data

Deposit Data

Help and Resources

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Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide

Hybrids for multitargeted therapy Beta Adrenergic Receptor modulators CAIs

Entity ID: 1

UniProt & NIH Common Fund Data Resources

Entity Groups

Sequence Annotations

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