8s4f

Human carbonic anhydrase I covalently bound to AV21-08

Method: X-RAY DIFFRACTION D_max: 79.3 Å Quality: GOOD

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1. Protein Identity and Related Structures Protein Identity & Related Structures

Carbonic anhydrase 1

Homo sapiens

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 3–261	Not recorded	ZN ZINC ION × 1 PPI PROPANOIC ACID × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 DMS DIMETHYL SULFOXIDE × 1 EDO 1,2-ETHANEDIOL × 3 VV8 3-(cyclooctylamino)-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 9；291 K；TrisHCl pH8.5 0.1M, NaCl 0.2M, PEG3350 28% (w/v)	Resolution 1.39 Å R-free 0.234
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 3–261	Not recorded	ZN ZINC ION × 1 EDO 1,2-ETHANEDIOL × 2 VV8 3-(cyclooctylamino)-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide × 1 ACY ACETIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 9；291 K；TrisHCl pH8.5 0.1M, NaCl 0.2M, PEG3350 28% (w/v)	Resolution 1.39 Å R-free 0.234

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB	Difference from Current Entry 8S4F	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1AZM DRUG-PROTEIN INTERACTIONS: STRUCTURE OF SULFONAMIDE DRUG COMPLEXED WITH HUMAN CARBONIC ANHYDRASE I Deposited 1993-11-28	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–260（260 aa）	Not recorded	ZN ZINC ION × 1 AZM 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å
1BZM DRUG-PROTEIN INTERACTIONS: STRUCTURE OF SULFONAMIDE DRUG COMPLEXED WITH HUMAN CARBONIC ANHYDRASE I Deposited 1993-11-28	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–260（260 aa）	Not recorded	ZN ZINC ION × 1 MZM N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å
1CRM STRUCTURE AND FUNCTION OF CARBONIC ANHYDRASES Deposited 1994-03-04	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–260（260 aa）	Not recorded	HG MERCURY (II) ION × 4 CL CHLORIDE ION × 2 H2S HYDROSULFURIC ACID × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å
1CZM DRUG-PROTEIN INTERACTIONS: STRUCTURE OF SULFONAMIDE DRUG COMPLEXED WITH HUMAN CARBONIC ANHYDRASE I Deposited 1993-11-28	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–260（260 aa）	Not recorded	ZN ZINC ION × 1 HG MERCURY (II) ION × 5 AAS 3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å
1HCB ENZYME-SUBSTRATE INTERACTIONS: STRUCTURE OF HUMAN CARBONIC ANHYDRASE I COMPLEXED WITH BICARBONATE Deposited 1994-01-07	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–260（260 aa）	Not recorded	ZN ZINC ION × 1 BCT BICARBONATE ION × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.60 Å
1HUG Differences in anionic inhibition of Human Carbonic Anhydrase I revealed from the structures of iodide and gold cyanide inhibitor complexes Deposited 1993-10-28	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–260（260 aa）	Not recorded	ZN ZINC ION × 1 AUC GOLD (I) CYANIDE ION × 4	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å
1HUH DIFFERENCES IN ANIONIC INHIBITION OF HUMAN CARBONIC ANHYDRASE I REVEALED FROM THE STRUCTURES OF IODIDE AND GOLD CYANIDE INHIBITOR COMPLEXES Deposited 1993-10-28	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–260（260 aa）	Not recorded	ZN ZINC ION × 1 IOD IODIDE ION × 5	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.20 Å
1J9W Solution Structure of the CAI Michigan 1 Variant Deposited 2001-05-29	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–260（260 aa）	Mutation：H67R	ZN ZINC ION × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；295 K；PEG 4000, litium chloride,ethylene glicol , pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.60 Å R-free 0.311
1J9W Solution Structure of the CAI Michigan 1 Variant Deposited 2001-05-29	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–260（260 aa）	Mutation：H67R	ZN ZINC ION × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；295 K；PEG 4000, litium chloride,ethylene glicol , pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.60 Å R-free 0.311
1JV0 THE CRYSTAL STRUCTURE OF THE ZINC(II) ADDUCT OF THE CAI MICHIGAN 1 VARIANT Deposited 2001-08-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–260（260 aa）	Mutation：H67R	ZN ZINC ION × 3 CL CHLORIDE ION × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；295 K；PEG 4000, LITIUM CHLORIDE, ETHYLENE GLICOL , pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.00 Å R-free 0.277
1JV0 THE CRYSTAL STRUCTURE OF THE ZINC(II) ADDUCT OF THE CAI MICHIGAN 1 VARIANT Deposited 2001-08-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–260（260 aa）	Mutation：H67R	ZN ZINC ION × 3 CL CHLORIDE ION × 2 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；295 K；PEG 4000, LITIUM CHLORIDE, ETHYLENE GLICOL , pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.00 Å R-free 0.277
2CAB STRUCTURE, REFINEMENT AND FUNCTION OF CARBONIC ANHYDRASE ISOZYMES. REFINEMENT OF HUMAN CARBONIC ANHYDRASE I Deposited 1983-10-05	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–260（260 aa）	Not recorded	ZN ZINC ION × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å
2FOY Human Carbonic Anhydrase I complexed with a two-prong inhibitor Deposited 2006-01-14	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–260（260 aa）	Not recorded	ZN ZINC ION × 1 B30 {2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO]DIACETATO(2-)-KAPPAO}COPPER × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；277 K；Tris-sulfate, MES, PEG 3350, NaCl, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.55 Å R-free 0.243
2FOY Human Carbonic Anhydrase I complexed with a two-prong inhibitor Deposited 2006-01-14	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–260（260 aa）	Not recorded	ZN ZINC ION × 1 B30 {2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO]DIACETATO(2-)-KAPPAO}COPPER × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；277 K；Tris-sulfate, MES, PEG 3350, NaCl, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.55 Å R-free 0.243
2FW4 Carbonic anhydrase activators. The first X-ray crystallographic study of an activator of isoform I, structure with L-histidine. Deposited 2006-02-01	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–260（260 aa）	Not recorded	ZN ZINC ION × 1 HIS HISTIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；298 K；25% PEG 4000, 0.1M Tris.HCl, 10% Ethylene glycol, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K	Resolution 2.00 Å R-free 0.303
2FW4 Carbonic anhydrase activators. The first X-ray crystallographic study of an activator of isoform I, structure with L-histidine. Deposited 2006-02-01	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–260（260 aa）	Not recorded	ZN ZINC ION × 1 HIS HISTIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；298 K；25% PEG 4000, 0.1M Tris.HCl, 10% Ethylene glycol, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K	Resolution 2.00 Å R-free 0.303
2IT4 X ray structure of the complex between Carbonic Anhydrase I and the phosphonate antiviral drug foscarnet Deposited 2006-10-19	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 5–260（256 aa）	Not recorded	ZN ZINC ION × 1 PPF PHOSPHONOFORMIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；295 K；100mM Tris.HCl buffer pH 9.0, 25% (w/v) PEG 4000, LiCl4 0.4 M, 10% ethylene glycol , VAPOR DIFFUSION, HANGING DROP, temperature 22K	Resolution 2.00 Å R-free 0.316
2IT4 X ray structure of the complex between Carbonic Anhydrase I and the phosphonate antiviral drug foscarnet Deposited 2006-10-19	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 5–260（256 aa）	Not recorded	ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；295 K；100mM Tris.HCl buffer pH 9.0, 25% (w/v) PEG 4000, LiCl4 0.4 M, 10% ethylene glycol , VAPOR DIFFUSION, HANGING DROP, temperature 22K	Resolution 2.00 Å R-free 0.316
2NMX Structure of inhibitor binding to Carbonic Anhydrase I Deposited 2006-10-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–261（260 aa）	Not recorded	ZN ZINC ION × 1 M25 N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；277 K；PEG 3350, NaCl, HEPES, Tris, pH 7.0, vapor diffusion, temperature 277K, pH 7.00	Resolution 1.55 Å R-free 0.248
2NMX Structure of inhibitor binding to Carbonic Anhydrase I Deposited 2006-10-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 2–261（260 aa）	Not recorded	ZN ZINC ION × 1 M25 N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE × 1 NA SODIUM ION × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；277 K；PEG 3350, NaCl, HEPES, Tris, pH 7.0, vapor diffusion, temperature 277K, pH 7.00	Resolution 1.55 Å R-free 0.248
2NN1 Structure of inhibitor binding to Carbonic Anhydrase I Deposited 2006-10-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–260（260 aa）	Not recorded	ZN ZINC ION × 1 M28 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7；277 K；PEG 3350, NaCl, HEPES, Tris, pH 7.0, vapor diffusion, temperature 277K	Resolution 1.65 Å R-free 0.222
2NN1 Structure of inhibitor binding to Carbonic Anhydrase I Deposited 2006-10-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–260（260 aa）	Not recorded	ZN ZINC ION × 1 M28 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7；277 K；PEG 3350, NaCl, HEPES, Tris, pH 7.0, vapor diffusion, temperature 277K	Resolution 1.65 Å R-free 0.222
2NN7 Structure of inhibitor binding to Carbonic Anhydrase I Deposited 2006-10-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–260（260 aa）	Not recorded	ZN ZINC ION × 1 M29 ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE × 1 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7；277 K；PEG 3350, NaCl, HEPES, Tris, pH 7.0, vapor diffusion, temperature 277K	Resolution 1.85 Å R-free 0.233
2NN7 Structure of inhibitor binding to Carbonic Anhydrase I Deposited 2006-10-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–260（260 aa）	Not recorded	ZN ZINC ION × 1 M29 ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7；277 K；PEG 3350, NaCl, HEPES, Tris, pH 7.0, vapor diffusion, temperature 277K	Resolution 1.85 Å R-free 0.233
3LXE Human Carbonic Anhydrase I in complex with topiramate Deposited 2010-02-25	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–261（260 aa）	Not recorded	ZN ZINC ION × 1 TOR [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；30% w/v PEG 4000, 0.2M sodium acetate, 0.1M TRIS-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.90 Å R-free 0.228
3LXE Human Carbonic Anhydrase I in complex with topiramate Deposited 2010-02-25	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 2–261（260 aa）	Not recorded	ZN ZINC ION × 1 TOR [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；30% w/v PEG 4000, 0.2M sodium acetate, 0.1M TRIS-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.90 Å R-free 0.228
3W6H Crystal structure of 19F probe-labeled hCAI in complex with acetazolamide Deposited 2013-02-14	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–261（260 aa）	Not recorded	FLB 1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene × 1 ZN ZINC ION × 1 AZM 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.3；297 K；23 or 25% polyethylene glycol (PEG) 3350, 200mM NaCl, 100mM MES (pH 6.3), VAPOR DIFFUSION, HANGING DROP, temperature 297K	Resolution 2.96 Å R-free 0.283
3W6H Crystal structure of 19F probe-labeled hCAI in complex with acetazolamide Deposited 2013-02-14	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 2–261（260 aa）	Not recorded	FLB 1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene × 1 ZN ZINC ION × 1 AZM 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.3；297 K；23 or 25% polyethylene glycol (PEG) 3350, 200mM NaCl, 100mM MES (pH 6.3), VAPOR DIFFUSION, HANGING DROP, temperature 297K	Resolution 2.96 Å R-free 0.283
3W6I Crystal structure of 19F probe-labeled hCAI Deposited 2013-02-14	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–261（260 aa）	Not recorded	FLB 1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene × 1 ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.3；297 K；23-25% PEG 3350, 200mM NaCl, 100mM MES (pH 6.3)., VAPOR DIFFUSION, HANGING DROP, temperature 297K	Resolution 2.69 Å R-free 0.270
3W6I Crystal structure of 19F probe-labeled hCAI Deposited 2013-02-14	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 2–261（260 aa）	Not recorded	FLB 1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene × 1 ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.3；297 K；23-25% PEG 3350, 200mM NaCl, 100mM MES (pH 6.3)., VAPOR DIFFUSION, HANGING DROP, temperature 297K	Resolution 2.69 Å R-free 0.270
4WR7 Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide. Deposited 2014-10-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 3–261（259 aa） Fragment：UNP residues 3-261	Not recorded	ZN ZINC ION × 1 3TV 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide × 1 PEG DI(HYDROXYETHYL)ETHER × 1 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.4；291 K；0.1M TrisHCl (pH 8.5), 0.2M sodium acetate (pH 8.3), 28% PEG3350	Resolution 1.50 Å R-free 0.232
4WR7 Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide. Deposited 2014-10-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 3–261（259 aa） Fragment：UNP residues 3-261	Not recorded	ZN ZINC ION × 1 3TV 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide × 1 ACT ACETATE ION × 1 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.4；291 K；0.1M TrisHCl (pH 8.5), 0.2M sodium acetate (pH 8.3), 28% PEG3350	Resolution 1.50 Å R-free 0.232
4WUP Crystal structure of human carbonic anhydrase isozyme I with 4-[(2-Hydroxyethyl)thio]benzenesulfonamide Deposited 2014-11-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 3–261（259 aa） Fragment：UNP residues 3-261	Not recorded	ZN ZINC ION × 1 3UF 4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide × 1 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；Crystallization buffer: 0.1M TrisHCl (pH 8.5), 0.2M ammonium acetate and 24% of PEG4000	Resolution 1.75 Å R-free 0.232
4WUP Crystal structure of human carbonic anhydrase isozyme I with 4-[(2-Hydroxyethyl)thio]benzenesulfonamide Deposited 2014-11-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 3–261（259 aa） Fragment：UNP residues 3-261	Not recorded	ZN ZINC ION × 1 3UF 4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide × 1 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；Crystallization buffer: 0.1M TrisHCl (pH 8.5), 0.2M ammonium acetate and 24% of PEG4000	Resolution 1.75 Å R-free 0.232
4WUQ Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6-Tetrafluoro-4-piperidin-1-ylbenzenesulfonamide Deposited 2014-11-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 3–261（259 aa） Fragment：human carbonic anhydrase I	Not recorded	ZN ZINC ION × 1 3UG 2,3,5,6-tetrafluoro-4-(piperidin-1-yl)benzenesulfonamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.4；291 K；Crystallization buffer: 0.1M TrisHCl (pH 8.5), 0.2M sodium acetate (pH 8.3), 28% of PEG3350.	Resolution 1.75 Å R-free 0.210
4WUQ Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6-Tetrafluoro-4-piperidin-1-ylbenzenesulfonamide Deposited 2014-11-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 3–261（259 aa） Fragment：human carbonic anhydrase I	Not recorded	ZN ZINC ION × 1 3UG 2,3,5,6-tetrafluoro-4-(piperidin-1-yl)benzenesulfonamide × 1 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.4；291 K；Crystallization buffer: 0.1M TrisHCl (pH 8.5), 0.2M sodium acetate (pH 8.3), 28% of PEG3350.	Resolution 1.75 Å R-free 0.210
5E2M Crystal structure of human carbonic anhydrase isozyme I with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide Deposited 2015-10-01	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 3–261（259 aa） Fragment：human carbonic anhydrase I	Not recorded	ZN ZINC ION × 1 V14 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide × 1 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.4；291 K；Crystallization buffer contains 0.1M TrisHCl (pH 8.5), 0.2M ammonium acetate, 28% of PEG4000	Resolution 1.41 Å R-free 0.207
5E2M Crystal structure of human carbonic anhydrase isozyme I with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide Deposited 2015-10-01	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 3–261（259 aa） Fragment：human carbonic anhydrase I	Not recorded	ZN ZINC ION × 1 V14 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide × 1 PEG DI(HYDROXYETHYL)ETHER × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.4；291 K；Crystallization buffer contains 0.1M TrisHCl (pH 8.5), 0.2M ammonium acetate, 28% of PEG4000	Resolution 1.41 Å R-free 0.207
5GMM Crystal structure of human Carbonic anhydrase I in complex with polmacoxib Deposited 2016-07-14	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 949 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；0.1 M HEPES pH 6.7~8.2, 0.5~1.4 M tri-Na citrate.	Resolution 2.00 Å R-free 0.227
5GMM Crystal structure of human Carbonic anhydrase I in complex with polmacoxib Deposited 2016-07-14	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–261（261 aa）	Not recorded	ZN ZINC ION × 2 949 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；0.1 M HEPES pH 6.7~8.2, 0.5~1.4 M tri-Na citrate.	Resolution 2.00 Å R-free 0.227
6EVR Crystal structure of human carbonic anhydrase I in complex with the 4-(4 acetyl-3-benzylpiperazine-1 carbonyl)benzene-1-sulfonamide inhibitor Deposited 2017-11-02	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 BZW 4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide × 1 GOL GLYCEROL × 1 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28% PEG4000, 0.2 M Sodium acetate, Tris 100 mM	Resolution 1.50 Å R-free 0.223
6EVR Crystal structure of human carbonic anhydrase I in complex with the 4-(4 acetyl-3-benzylpiperazine-1 carbonyl)benzene-1-sulfonamide inhibitor Deposited 2017-11-02	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 BZW 4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28% PEG4000, 0.2 M Sodium acetate, Tris 100 mM	Resolution 1.50 Å R-free 0.223
6EX1 Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3 benzyl-4-(4-sulfamoylbenzoyl)piperazine -1-carbonyl]benzene-1-sulfonamide inhibitor Deposited 2017-11-07	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 N19 4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide × 1 ACT ACETATE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28% PEG4000, 0.2 M Sodium acetate, Tris 100 mM	Resolution 1.60 Å R-free 0.244
6EX1 Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3 benzyl-4-(4-sulfamoylbenzoyl)piperazine -1-carbonyl]benzene-1-sulfonamide inhibitor Deposited 2017-11-07	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 N19 4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28% PEG4000, 0.2 M Sodium acetate, Tris 100 mM	Resolution 1.60 Å R-free 0.244
6F3B Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-[(4-methylphenyl)methyl]urea inhibitor Deposited 2017-11-28	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 CJK 1-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea × 1 ACT ACETATE ION × 2 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28% PEG4000, 0.2 M Sodium acetate, Tris 100 mM	Resolution 1.40 Å R-free 0.246
6F3B Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-[(4-methylphenyl)methyl]urea inhibitor Deposited 2017-11-28	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 CJK 1-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28% PEG4000, 0.2 M Sodium acetate, Tris 100 mM	Resolution 1.40 Å R-free 0.246
6FAF Crystal structure of human carbonic anhydrase I in complex with the 3-(2,5-dimethylphenyl)-1-(2-hydroxy-5-sulfamoylphenyl)urea inhibitor Deposited 2017-12-15	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 D3B 1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28% PEG4000, 0.2 M Sodium acetate, Tris 100 mM	Resolution 1.99 Å R-free 0.257
6FAF Crystal structure of human carbonic anhydrase I in complex with the 3-(2,5-dimethylphenyl)-1-(2-hydroxy-5-sulfamoylphenyl)urea inhibitor Deposited 2017-12-15	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 D3B 1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea × 1 GOL GLYCEROL × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28% PEG4000, 0.2 M Sodium acetate, Tris 100 mM	Resolution 1.99 Å R-free 0.257
6FAG Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-(2-methoxyphenyl)urea inhibitor Deposited 2017-12-15	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 GOL GLYCEROL × 1 EON 1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28% PEG4000, 0.2 M Sodium acetate, Tris 100 mM	Resolution 1.79 Å R-free 0.266
6FAG Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-(2-methoxyphenyl)urea inhibitor Deposited 2017-12-15	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 GOL GLYCEROL × 1 EON 1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28% PEG4000, 0.2 M Sodium acetate, Tris 100 mM	Resolution 1.79 Å R-free 0.266
6G3V Crystal structure of human carbonic anhydrase I in complex with the inhibitor famotidine Deposited 2018-03-26	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 FO9 famotidine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 9；296 K；28% PEG4000, 0.2 M sodium acetate, Tris 100 mM	Resolution 1.69 Å R-free 0.263
6G3V Crystal structure of human carbonic anhydrase I in complex with the inhibitor famotidine Deposited 2018-03-26	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 FO9 famotidine × 1 GOL GLYCEROL × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 9；296 K；28% PEG4000, 0.2 M sodium acetate, Tris 100 mM	Resolution 1.69 Å R-free 0.263
6HWZ Selenols: a new class of Carbonic Anhydrase inhibitors Deposited 2018-10-15	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 GXE benzeneselenol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 9；296 K；28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0	Resolution 1.64 Å R-free 0.269
6HWZ Selenols: a new class of Carbonic Anhydrase inhibitors Deposited 2018-10-15	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 GXE benzeneselenol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 9；296 K；28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0	Resolution 1.64 Å R-free 0.269
6I0J Crystal structure of human carbonic anhydrase I in complex with the 4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl sulfamate inhibitor Deposited 2018-10-26	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 ACT ACETATE ION × 2 GOL GLYCEROL × 2 GZE [4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] sulfamate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28% PEG4000, 0.2 M Sodium acetate, Tris 100 mM	Resolution 1.35 Å R-free 0.233
6I0J Crystal structure of human carbonic anhydrase I in complex with the 4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl sulfamate inhibitor Deposited 2018-10-26	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 GOL GLYCEROL × 1 GZE [4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] sulfamate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28% PEG4000, 0.2 M Sodium acetate, Tris 100 mM	Resolution 1.35 Å R-free 0.233
6I0L Crystal structure of human carbonic anhydrase I in complex with the 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea inhibitor Deposited 2018-10-26	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 GZH 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea × 1 GOL GLYCEROL × 1 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28% PEG 4000, 0,2 M Sodium acetate, Tris 100 mM	Resolution 1.40 Å R-free 0.237
6I0L Crystal structure of human carbonic anhydrase I in complex with the 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea inhibitor Deposited 2018-10-26	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 GZH 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28% PEG 4000, 0,2 M Sodium acetate, Tris 100 mM	Resolution 1.40 Å R-free 0.237
6SWM selenol bound carbonic anhydrase I Deposited 2019-09-22	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 LVW (2~{R})-1-prop-2-enoxy-3-selanyl-propan-2-ol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；296 K；28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0	Resolution 2.77 Å R-free 0.330
6SWM selenol bound carbonic anhydrase I Deposited 2019-09-22	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 LVW (2~{R})-1-prop-2-enoxy-3-selanyl-propan-2-ol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；296 K；28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0	Resolution 2.77 Å R-free 0.330
6XZE crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide Deposited 2020-02-04	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 O4Z 1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；200 mM Na-acetate, 30% PEG 4000, 100 mM Tris-HCl Inhibitor: 10 mM inhibitor solution (150 mM NaCl, 10% DMSO, 50 mM Tris pH 7)	Resolution 1.54 Å R-free 0.214
6XZE crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide Deposited 2020-02-04	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 O4Z 1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；200 mM Na-acetate, 30% PEG 4000, 100 mM Tris-HCl Inhibitor: 10 mM inhibitor solution (150 mM NaCl, 10% DMSO, 50 mM Tris pH 7)	Resolution 1.54 Å R-free 0.214
6XZO Crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((4-bromo-2-hydroxybenzyl)amino)ethyl)ureido) benzenesulfonamide Deposited 2020-02-05	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 O55 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；200 mM Na-acetate, 30% PEG 4000, 100 mM Tris-HCl pH 9. Inhibitor 150 mM NaCl, 10% DMSO, 50 mM Tris pH 7	Resolution 1.44 Å R-free 0.216
6XZO Crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((4-bromo-2-hydroxybenzyl)amino)ethyl)ureido) benzenesulfonamide Deposited 2020-02-05	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 O55 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；200 mM Na-acetate, 30% PEG 4000, 100 mM Tris-HCl pH 9. Inhibitor 150 mM NaCl, 10% DMSO, 50 mM Tris pH 7	Resolution 1.44 Å R-free 0.216
6XZS Crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((4-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide Deposited 2020-02-05	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 O5K 1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；200 mM Na-acetate, 30% PEG 4000, 100 mM Tris-HCl pH 9. Inhibitor: 150 mM NaCl, 10% DMSO, 50 mM Tris pH 7	Resolution 1.53 Å R-free 0.218
6XZS Crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((4-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide Deposited 2020-02-05	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 O5K 1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；200 mM Na-acetate, 30% PEG 4000, 100 mM Tris-HCl pH 9. Inhibitor: 150 mM NaCl, 10% DMSO, 50 mM Tris pH 7	Resolution 1.53 Å R-free 0.218
6XZX crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide Deposited 2020-02-05	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 O5H 1-[2-[(phenylmethyl)amino]ethyl]-3-(3-sulfamoylphenyl)urea × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；200 mM Na-acetate, 30% PEG 4000, 100 mM Tris-HCl pH 9. Inhibitor:150 mM NaCl, 10% DMSO, 50 mM Tris pH 7	Resolution 1.55 Å R-free 0.224
6XZX crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide Deposited 2020-02-05	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 O5H 1-[2-[(phenylmethyl)amino]ethyl]-3-(3-sulfamoylphenyl)urea × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；200 mM Na-acetate, 30% PEG 4000, 100 mM Tris-HCl pH 9. Inhibitor:150 mM NaCl, 10% DMSO, 50 mM Tris pH 7	Resolution 1.55 Å R-free 0.224
6XZY crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide Deposited 2020-02-05	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 O5N 1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；200 mM Na-acetate, 30% PEG 4000, 100 mM Tris-HCl pH 9. Inhibitor: 150 mM NaCl, 10% DMSO, 50 mM Tris pH 7	Resolution 1.66 Å R-free 0.221
6XZY crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide Deposited 2020-02-05	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 O5N 1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；200 mM Na-acetate, 30% PEG 4000, 100 mM Tris-HCl pH 9. Inhibitor: 150 mM NaCl, 10% DMSO, 50 mM Tris pH 7	Resolution 1.66 Å R-free 0.221
6Y00 crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide Deposited 2020-02-05	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 O5T 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；200 mM Na-acetate, 30% PEG 4000, 100 mM Tris-HCl pH 9. Inhibitor: 150 mM NaCl, 10% DMSO, 50 mM Tris pH 7	Resolution 1.37 Å R-free 0.218
6Y00 crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide Deposited 2020-02-05	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 O5T 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；200 mM Na-acetate, 30% PEG 4000, 100 mM Tris-HCl pH 9. Inhibitor: 150 mM NaCl, 10% DMSO, 50 mM Tris pH 7	Resolution 1.37 Å R-free 0.218
7PLF Human Carbonic Anhydrase I in complex with clorsulon Deposited 2021-08-31	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain AAA 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 7TI 4-azanyl-6-[1,2,2-tris(chloranyl)ethenyl]benzene-1,3-disulfonamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0	Resolution 1.46 Å R-free 0.205
7PLF Human Carbonic Anhydrase I in complex with clorsulon Deposited 2021-08-31	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain BBB 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 7TI 4-azanyl-6-[1,2,2-tris(chloranyl)ethenyl]benzene-1,3-disulfonamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0	Resolution 1.46 Å R-free 0.205
7Q0D Human carbonic anhydrase I in complex with Methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate Deposited 2021-10-14	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 84Z methyl 4-chloranyl-2-(phenylsulfonyl)-5-sulfamoyl-benzoate × 1 EDO 1,2-ETHANEDIOL × 8 ACT ACETATE ION × 2 PEG DI(HYDROXYETHYL)ETHER × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；Crystallization buffer: 0.1 M Tris-HCl (pH 8.5), 0.2 M ammonium acetate and 24% PEG4000	Resolution 1.24 Å R-free 0.158
7Q0D Human carbonic anhydrase I in complex with Methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate Deposited 2021-10-14	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 84Z methyl 4-chloranyl-2-(phenylsulfonyl)-5-sulfamoyl-benzoate × 1 EDO 1,2-ETHANEDIOL × 8 ACT ACETATE ION × 1 PEG DI(HYDROXYETHYL)ETHER × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；Crystallization buffer: 0.1 M Tris-HCl (pH 8.5), 0.2 M ammonium acetate and 24% PEG4000	Resolution 1.24 Å R-free 0.158
7QOB Human Carbonic Anhydrase I in complex with benzoselenoate Deposited 2021-12-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain AAA 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 E7I benzoselenoate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；293 K；28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0	Resolution 1.80 Å R-free 0.243
7QOB Human Carbonic Anhydrase I in complex with benzoselenoate Deposited 2021-12-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain BBB 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 E7I benzoselenoate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；293 K；28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0	Resolution 1.80 Å R-free 0.243
7ZL5 Azosemide in complex with Carbonic Anhydrase I Deposited 2022-04-14	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain AAA 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 DMS DIMETHYL SULFOXIDE × 1 IWE Azosemide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；293 K；28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0	Resolution 1.48 Å R-free 0.214
7ZL5 Azosemide in complex with Carbonic Anhydrase I Deposited 2022-04-14	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain BBB 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 IWE Azosemide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；293 K；28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0	Resolution 1.48 Å R-free 0.214
8CDX Human carbonic anhydrase I complexed with 4-(3-ethylureido)benzenesulfonamide Deposited 2023-02-01	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain AAA 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 UE7 1-ethyl-3-(4-sulfamoylphenyl)urea × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；296 K；28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0	Resolution 1.33 Å R-free 0.179
8CDX Human carbonic anhydrase I complexed with 4-(3-ethylureido)benzenesulfonamide Deposited 2023-02-01	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain BBB 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 UE7 1-ethyl-3-(4-sulfamoylphenyl)urea × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；296 K；28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0	Resolution 1.33 Å R-free 0.179
8CDZ human carbonic anhydrase I complexed with 4-(3-butylureido)benzenesulfonamide Deposited 2023-02-01	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain AAA 1–261（261 aa）	Not recorded	DMS DIMETHYL SULFOXIDE × 1 ZN ZINC ION × 1 U7M 1-butyl-3-(4-sulfamoylphenyl)urea × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；296 K；28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0	Resolution 1.44 Å R-free 0.180
8CDZ human carbonic anhydrase I complexed with 4-(3-butylureido)benzenesulfonamide Deposited 2023-02-01	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain BBB 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 U7M 1-butyl-3-(4-sulfamoylphenyl)urea × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；296 K；28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0	Resolution 1.44 Å R-free 0.180
8Q6L human Carbonic Anhydrase I in complex with 3,4-dihydro-1H-benzo[c][1,2]oxaborinin-1-ol Deposited 2023-08-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain AAA 1–261（261 aa） Chain BBB 1–261（261 aa）	Not recorded	ZN ZINC ION × 2 KIX 1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinine × 2 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0	Resolution 1.72 Å R-free 0.230
8Q7G Human Carbonic Anhydrase I in complex with 3,4-dihydro-1H-benzo[c][1,2]oxaborinin-1-ol pH 7.0 Deposited 2023-08-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain AAA 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 ACT ACETATE ION × 1 KIX 1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0	Resolution 1.43 Å R-free 0.217
8Q7G Human Carbonic Anhydrase I in complex with 3,4-dihydro-1H-benzo[c][1,2]oxaborinin-1-ol pH 7.0 Deposited 2023-08-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain BBB 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 KIX 1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0	Resolution 1.43 Å R-free 0.217
8QGV Human Carbonic Anhydrase I in complex with 4-(5-acetyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl)benzenesulfonamide Deposited 2023-09-05	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain AAA 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 V2I ethyl (4~{S})-6-methyl-2-oxidanylidene-4-(4-sulfamoylphenyl)-3,4-dihydro-1~{H}-pyrimidine-5-carboxylate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28-31% PEG4000, 0.2 M sodium acetate, 0.1 M Tris pH 8.5-9.0	Resolution 1.84 Å R-free 0.240
8QGV Human Carbonic Anhydrase I in complex with 4-(5-acetyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl)benzenesulfonamide Deposited 2023-09-05	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain BBB 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 V2I ethyl (4~{S})-6-methyl-2-oxidanylidene-4-(4-sulfamoylphenyl)-3,4-dihydro-1~{H}-pyrimidine-5-carboxylate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28-31% PEG4000, 0.2 M sodium acetate, 0.1 M Tris pH 8.5-9.0	Resolution 1.84 Å R-free 0.240
8QQ9 human carbonic anhydrase I in complex with 1-benzyl-3-(1-hydroxy-3,4-dihydro-1H-benzo[c][1,2]oxaborinin-7-yl)thiourea Deposited 2023-10-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain AAA 1–261（261 aa） Chain BBB 1–261（261 aa）	Not recorded	ZN ZINC ION × 2 WHK 1-[1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinin-7-yl]-3-(phenylmethyl)thiourea × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 9.0	Resolution 2.00 Å R-free 0.256
8QUN human carbonic anhydrase I in complex with 2-((5-cyano-4-hydroxy-6-(p-tolyl)pyrimidin-2-yl)thio)-N-(4-sulfamoylphenyl)acetamide Deposited 2023-10-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain AAA 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 WZH 2-[5-cyano-4-(4-methylphenyl)-6-oxidanyl-pyrimidin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)ethanamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 9.0	Resolution 1.61 Å R-free 0.215
8QUN human carbonic anhydrase I in complex with 2-((5-cyano-4-hydroxy-6-(p-tolyl)pyrimidin-2-yl)thio)-N-(4-sulfamoylphenyl)acetamide Deposited 2023-10-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain BBB 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 WZH 2-[5-cyano-4-(4-methylphenyl)-6-oxidanyl-pyrimidin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)ethanamide × 1 DMS DIMETHYL SULFOXIDE × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 9.0	Resolution 1.61 Å R-free 0.215
8RLO Human Carbonic Anhydrase I in complex with veralipride Deposited 2024-01-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain AAA 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 A1H1P Veralipride, (S)- × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28-31% PEG4000, 0.2 M sodium acetate, 0.1 M Tris pH 9.0	Resolution 1.55 Å R-free 0.218
8RLO Human Carbonic Anhydrase I in complex with veralipride Deposited 2024-01-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain BBB 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 A1H1P Veralipride, (S)- × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28-31% PEG4000, 0.2 M sodium acetate, 0.1 M Tris pH 9.0	Resolution 1.55 Å R-free 0.218
9EP2 Crystal structure of the complex of human carbonic anhydrase I with 4-sulfamoylphenyl 3-(p-tolylthio)propanoate Deposited 2024-03-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain AAA 1–261（261 aa）	Not recorded	ACT ACETATE ION × 2 ZN ZINC ION × 1 A1H6C (4-sulfamoylphenyl) 3-(4-methylphenyl)sulfanylpropanoate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28-31% PEG4000, 0.2 M sodium acetate, 0.1 M Tris pH 9.0	Resolution 1.47 Å R-free 0.209
9EP2 Crystal structure of the complex of human carbonic anhydrase I with 4-sulfamoylphenyl 3-(p-tolylthio)propanoate Deposited 2024-03-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain BBB 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 A1H6C (4-sulfamoylphenyl) 3-(4-methylphenyl)sulfanylpropanoate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；296 K；28-31% PEG4000, 0.2 M sodium acetate, 0.1 M Tris pH 9.0	Resolution 1.47 Å R-free 0.209
9H81 human carbonic anhydrase I in complex with Sonepiprazole Deposited 2024-10-28	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain AAA 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 A1IS9 Sonepiprazole × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；28% PEG4000, 0.2 M sodium acetate, 0.1 M Tris pH 9.0	Resolution 2.35 Å R-free 0.262
9H81 human carbonic anhydrase I in complex with Sonepiprazole Deposited 2024-10-28	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain BBB 1–261（261 aa）	Not recorded	ZN ZINC ION × 1 A1IS9 Sonepiprazole × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；28% PEG4000, 0.2 M sodium acetate, 0.1 M Tris pH 9.0	Resolution 2.35 Å R-free 0.262
9HWN Human carbonic anhydrase I in complex with methyl 3-((2-hydroxy-5-sulfamoylphenyl)amino)propanoate Deposited 2025-01-05	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 3–261（259 aa）	Not recorded	A1IX5 methyl 3-[(2-oxidanyl-5-sulfamoyl-phenyl)amino]propanoate × 1 ZN ZINC ION × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M Tris-HCl (pH 8.5), 0.2 M sodium chloride and 24% PEG4000	Resolution 1.60 Å R-free 0.240
9HWN Human carbonic anhydrase I in complex with methyl 3-((2-hydroxy-5-sulfamoylphenyl)amino)propanoate Deposited 2025-01-05	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 3–261（259 aa）	Not recorded	A1IX5 methyl 3-[(2-oxidanyl-5-sulfamoyl-phenyl)amino]propanoate × 1 ZN ZINC ION × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M Tris-HCl (pH 8.5), 0.2 M sodium chloride and 24% PEG4000	Resolution 1.60 Å R-free 0.240

55 other PDB entries and 100 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	CAH1_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 2–260； UniProt 3–261 Author chain B； PDBConstruct 2–260； UniProt 3–261

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	8s4f
Deposition date deposition_date	2024-02-21
Structure title title	Human carbonic anhydrase I covalently bound to AV21-08
Keywords keywords	DRUG DESIGN, CARBONIC ANHYDRASE, BENZENESULFONAMIDE, METAL-BINDING, LYASE-LYASE INHIBITOR COMPLEX, LYASE; LYASE
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	24.59 Å
Radius of gyration Rg (electron density) rg_electron	23.68 Å
Forward intensity I(0) i0	58435600.00
Molecular weight molecular_weight	58432.0 kDa
Excluded volume excluded_volume	72581 Å³
Envelope volume envelope_volume	84455 Å³
Hydration-shell volume shell_volume	29259 Å³
Envelope diameter envelope_diameter	83.3 Å
Shell Rg shell_rg	31.35 Å
Envelope Rg envelope_rg	23.81 Å
Shape Rg shape_rg	23.65 Å
Total Rg total_rg	24.61 Å
Total atoms total_atoms	4117
Residues n_residues	513
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	79.3 Å
Rg (real space) rg_real	24.52 Å
Rg uncertainty (real space) rg_real_error	0.37 Å
I(0) (real space) i0_real	5.8440e+07
I(0) uncertainty (real space) i0_real_error	8.0510e+05
Rg (reciprocal space) rg_reciprocal	24.54 Å
I(0) (reciprocal space) i0_reciprocal	58440000.0000
Solution quality estimate total_estimate	0.8951
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	29.0 Å
Skewness Skewness skewness	0.296
Kurtosis Kurtosis kurtosis	-0.373
Angular range angular_range	— – 0.3250 Å⁻¹
Current regularization parameter α current_alpha	0.0001
Highest regularization parameter α highest_alpha	12530000.0000
Real-space data points n_real_points	64
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.879; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.998

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (9)

Entity 1 Entity 1 polymer

Description description	Carbonic anhydrase 1
Molecular weight formula_weight	28835.1 kDa
EC 编号 ec_number	4.2.1.1,4.2.1.69
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B
Atom count atom_count	4702

MSPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI Class编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 Entity 2 non-polymer

Description description	ZINC ION
Molecular weight formula_weight	65.4 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 3 Entity 3 non-polymer

Description description	PROPANOIC ACID
Molecular weight formula_weight	74.1 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 4 Entity 4 non-polymer

Description description	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Molecular weight formula_weight	122.1 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 5 Entity 5 non-polymer

Description description	DIMETHYL SULFOXIDE
Molecular weight formula_weight	78.1 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 6 Entity 6 non-polymer

Description description	1,2-ETHANEDIOL
Molecular weight formula_weight	62.1 kDa
Source method src_method	syn
Copy count entity_count	5

Entity 7 Entity 7 non-polymer

Description description	3-(cyclooctylamino)-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide
Molecular weight formula_weight	428.5 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 8 Entity 8 non-polymer

Description description	ACETIC ACID
Molecular weight formula_weight	60.1 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 9 Entity 9 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	497

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8. Citations (2)

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Unit-cell length a length_a	62.415 Å
Unit-cell length b length_b	73.265 Å
Unit-cell length c length_c	120.570 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	8

Space group space_group	P 21 21 21
Space-group number int_tables_number	19
Crystal system crystal_system	—

Resolution resolution	1.390 Å
Low-resolution limit resolution_low	62.610 Å
R factor r_factor	0.2050
R_work r_work	0.2020
R_free r_free	0.2340

fit	/app/data/saxs_computation/s4/8s4f/8s4f.fit
pddf	/app/data/pr_computation/s4/8s4f/8s4f.pr.out
profile	/app/data/saxs_computation/s4/8s4f/8s4f.dat