1OKM

CARBONIC ANHYDRASE II COMPLEX WITH THE 1OKM INHIBITOR 4-SULFONAMIDE-[1-(4-AMINOBUTANE)]BENZAMIDE

PDB DOI: https://doi.org/10.2210/pdb1OKM/pdb

Classification: LYASE
Organism(s): Homo sapiens
Mutation(s): No

Deposited: 1996-06-25 Released: 1997-01-11
Deposition Author(s): Elbaum, D., Nair, S.K., Patchan, M.W., Thompson, R.B., Christianson, D.W.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.20 Å
R-Value Free: 0.217
R-Value Work: 0.162
R-Value Observed: 0.162

wwPDB Validation 3D Report Full Report

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

Literature

Structure-based design of a sulfonamide probe for fluorescence anisotropy detection of zinc with a carbonic anhydrase-based biosensor.

Elbaum, D., Nair, S.K., Patchan, M.W., Thompson, R.B., Christianson, D.W.

(1996) J Am Chem Soc 118: 8381-8387

Macromolecule Content

Total Structure Weight: 29.7 kDa
Atom Count: 2,211
Modelled Residue Count: 257
Deposited Residue Count: 259
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 II	A	259	Homo sapiens	Mutation(s): 0 EC: 4.2.1.1
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

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
SAB Query on SAB Download Ideal Coordinates CCD File SDF format, chain D [auth A] MOL2 format, chain D [auth A]	D [auth A]	4-SULFONAMIDE-[1-(4-AMINOBUTANE)]BENZAMIDE C₁₁ H₁₇ N₃ O₃ S ZDYFRIZTYRFPJC-UHFFFAOYSA-N		Interactions Focus chain D [auth A]
HG Query on HG Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 format, chain B [auth A]	B [auth A]	MERCURY (II) ION Hg BQPIGGFYSBELGY-UHFFFAOYSA-N		Interactions Focus chain B [auth A]
ZN Query on ZN Download Ideal Coordinates CCD File SDF format, chain C [auth A] MOL2 format, chain C [auth A]	C [auth A]	ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N		Interactions Focus chain C [auth A]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.20 Å
R-Value Free: 0.217
R-Value Work: 0.162
R-Value Observed: 0.162
Space Group: P 1 2₁ 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 42.7	α = 90
b = 41.7	β = 104.6
c = 73	γ = 90

Software Package:

Software Name	Purpose
X-PLOR	model building
X-PLOR	refinement
MOSFLM	data reduction
CCP4	data scaling
X-PLOR	phasing

Structure Validation

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Entry History

Deposition Data

Released Date: 1997-01-11

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 1997-01-11
Type: Initial release
Version 1.1: 2008-03-24
Changes: Version format compliance
Version 1.2: 2011-07-13
Changes: Version format compliance
Version 1.3: 2024-02-14
Changes: Data collection, Database references, Derived calculations, Other

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Help and Resources

1OKM

CARBONIC ANHYDRASE II COMPLEX WITH THE 1OKM INHIBITOR 4-SULFONAMIDE-[1-(4-AMINOBUTANE)]BENZAMIDE

Structure-based design of a sulfonamide probe for fluorescence anisotropy detection of zinc with a carbonic anhydrase-based biosensor.

Entity ID: 1

UniProt & NIH Common Fund Data Resources

Entity Groups

Sequence Annotations

Expand

Experimental Data

Structure Validation

Deposition Data

Revision History (Full details and data files)