3MDZ

Crystal Structure of Human Carbonic Anhydrase VII [isoform 1], CA7

PDB DOI: https://doi.org/10.2210/pdb3MDZ/pdb

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

Deposited: 2010-03-31 Released: 2010-06-23
Deposition Author(s): Ugochukwu, E., Shafqat, N., Pilka, E., Chaikuad, A., Krojer, T., Muniz, J., Kim, J., Bray, J., Bountra, C., Arrowsmith, C.H., Weigelt, J., Edwards, A., von Delft, F., Carpenter, E.P., Yue, W.W., Oppermann, U., Structural Genomics Consortium (SGC)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.32 Å
R-Value Free: 0.252
R-Value Work: 0.200
R-Value Observed: 0.203

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.3 of the entry. See complete history.

Literature

Crystal Structure of Human Carbonic Anhydrase VII [isoform 1], CA7

Ugochukwu, E., Shafqat, N., Pilka, E., Chaikuad, A., Krojer, T., Muniz, J., Kim, J., Bray, J., Bountra, C., Arrowsmith, C.H., Weigelt, J., Edwards, A., von Delft, F., Carpenter, E.P., Yue, W.W., Oppermann, U.

To be published.

Macromolecule Content

Total Structure Weight: 32.33 kDa
Atom Count: 2,077
Modelled Residue Count: 259
Deposited Residue Count: 281
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Carbonic anhydrase 7	A	281	Homo sapiens	Mutation(s): 0 Gene Names: CA7 EC: 4.2.1.1
UniProt & NIH Common Fund Data Resources
Find proteins for P43166 (Homo sapiens) Explore P43166 Go to UniProtKB: P43166
PHAROS: P43166 GTEx: ENSG00000168748
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P43166
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
EZL Query on EZL Download Ideal Coordinates CCD File SDF format, chain C [auth A] MOL2 format, chain C [auth A]	C [auth A]	6-ethoxy-1,3-benzothiazole-2-sulfonamide C₉ H₁₀ N₂ O₃ S₂ OUZWUKMCLIBBOG-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Interactions & Density Focus chain C [auth A]
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain E [auth A] SDF format, chain F [auth A] MOL2 format, chain D [auth A] MOL2 format, chain E [auth A] MOL2 format, chain F [auth A]	D [auth A], E [auth A], F [auth A]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain D [auth A] Focus chain E [auth A] Focus chain F [auth A] Interactions & Density Focus chain D [auth A] Focus chain E [auth A] Focus chain F [auth A]
ZN Query on ZN Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 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]

Binding Affinity Annotations
ID	Source	Binding Affinity
EZL	PDBBind: 3MDZ	Ki: 0.8 (nM) from 1 assay(s)
	BindingDB: 3MDZ	Ki: min: 0.78, max: 0.8 (nM) from 2 assay(s)
	BindingDB: 3MDZ	Kd: 0.71 (nM) from 1 assay(s)

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.32 Å
R-Value Free: 0.252
R-Value Work: 0.200
R-Value Observed: 0.203
Space Group: C 2 2 2₁

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 69.71	α = 90
b = 97.746	β = 90
c = 82.443	γ = 90

Software Package:

Software Name	Purpose
MAR345	data collection
PHASER	phasing
REFMAC	refinement
XDS	data reduction
SCALA	data scaling

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2010-06-23

Deposition Author(s):

Structural Genomics Consortium (SGC)

Revision History (Full details and data files)

Version 1.0: 2010-06-23
Type: Initial release
Version 1.1: 2011-07-13
Changes: Version format compliance
Version 1.2: 2017-11-08
Changes: Refinement description
Version 1.3: 2023-11-01
Changes: Data collection, Database references, Derived calculations, Refinement description

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Help and Resources

3MDZ

Crystal Structure of Human Carbonic Anhydrase VII [isoform 1], CA7

Crystal Structure of Human Carbonic Anhydrase VII [isoform 1], CA7

Entity ID: 1

UniProt & NIH Common Fund Data Resources

Entity Groups

Sequence Annotations

Expand

Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)