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 | Fragment：human carbonic anhydrase I | 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 |
| 2 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain B； UniProt 3–261 | Fragment：human carbonic anhydrase I | 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 |
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 5E2M | 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 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 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 |
| 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 |
| 8S4F Human carbonic anhydrase I covalently bound to AV21-08 Deposited 2024-02-21 | 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）
|
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 |
| 8S4F Human carbonic anhydrase I covalently bound to AV21-08 Deposited 2024-02-21 | 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）
|
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 |
| 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 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）
|
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 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）
|
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 |
