1kpe

PKCI-TRANSITION STATE ANALOG

Method: X-RAY DIFFRACTION D_max: 58.5 Å Quality: GOOD

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

PROTEIN KINASE C INTERACTING PROTEIN

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 homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain A； UniProt 1–125 Chain B； UniProt 1–125	Non-standard monomer：Yes (specific site not provided by mmCIF)	ADW ADENOSINE-5'-DITUNGSTATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions：pH 6.5；GROWN FROM PEG8K PH6.5 THE PENTACOVALENT TRANSITION STATE ANALOG WAS PREPARED BY SOAKING SODIUM TUNGSTATE AND ADENOSINE INTO THE CRYSTAL. THE COMPOUNDS WERE FOUND TO BIND IN THE ACTIVE SITE OF CHAIN B. THE ACTIVE SITE OF CHAIN A IS BLOCKED BY A LATTICE CONTACT AND IS NOT AVAILABLE TO THE SUBSTRATE. THREE NEW BONDS ARE FORMED UPON SOAKING THIS MIXTURE INTO THE PKCI CRYSTALS: ONE BETWEEN THE NE OF HIS B 112 AND THE ALPHA TUNGSTATE, ONE BETWEEN THE ALPHA AND BETA TUNGSTATE IONS, AND ONE BETWEEN THE NUCLEOSIDE RIBOSE AND THE ALPHA TUNGSTATE ION.	Resolution 1.80 Å R-free 0.223

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 1KPE	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1AV5 PKCI-SUBSTRATE ANALOG Deposited 1997-09-25	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–125（125 aa） Chain B 1–125（125 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	AP2 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；GROWN FROM PEG8K PH6.5	Resolution 2.00 Å R-free 0.279
1KPA PKCI-1-ZINC Deposited 1996-01-06	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–125（125 aa） Chain B 1–125（125 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å R-free 0.261
1KPB PKCI-1-APO Deposited 1996-01-06	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–125（125 aa） Chain B 1–125（125 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å R-free 0.248
1KPC PKCI-1-APO+ZINC Deposited 1996-01-06	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–125（125 aa） Chain B 1–125（125 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.20 Å R-free 0.309
1KPC PKCI-1-APO+ZINC Deposited 1996-01-06	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1–125（125 aa） Chain D 1–125（125 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.20 Å R-free 0.309
1KPF PKCI-SUBSTRATE ANALOG Deposited 1997-09-25	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–125（125 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	AMP ADENOSINE MONOPHOSPHATE × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；COCRYSTALLIZED WITH AMP FROM PEG8K PH6.5	Resolution 1.50 Å R-free 0.240
3TW2 High resolution structure of human histidine triad nucleotide-binding protein 1 (hHINT1)/AMP complex in a monoclinic space group Deposited 2011-09-21	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	AMP ADENOSINE MONOPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；278 K；19% PEG 8000, 0.1M sodium cacodylate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 278K	Resolution 1.38 Å R-free 0.161
4EQE Crystal structure of histidine triad nucleotide-binding protein 1 (HINT1) from human complexed with Lys-AMS Deposited 2012-04-18	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1 KAA 5'-O-[(L-LYSYLAMINO)SULFONYL]ADENOSINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；25-28% PEG3350, 0.1 M HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K	Resolution 1.52 Å R-free 0.162
4EQG Crystal structure of histidine triad nucleotide-binding protein 1 (HINT1) from human complexed with Ala-AMS Deposited 2012-04-18	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	A5A '5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE × 1 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；25-28% PEG3350, 0.1 M HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K	Resolution 1.52 Å R-free 0.164
4EQH Crystal structure of histidine triad nucleotide-binding protein 1 (HINT1) from human complexed with Trp-AMS Deposited 2012-04-18	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	WSA 5'-O-[(L-TRYPTOPHYLAMINO)SULFONYL]ADENOSINE × 1 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；25-28% PEG3350, 0.1 M HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K	Resolution 1.67 Å R-free 0.173
4ZKL Crystal structure of human histidine triad nucleotide-binding protein 1 (hHINT1) complexed with JB419 (AP4A analog) Deposited 2015-04-30	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Fragment：UNP residues 1-126 Chain B 1–126（126 aa） Fragment：UNP residues 1-126	Not recorded	AMP ADENOSINE MONOPHOSPHATE × 1 JB6 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[[(2S)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-sulfanyl-phosphoryl]oxyethyl]oxolane-3,4-diol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；281 K；19% w/v PEG4000, 0.1 M sodium cacodylate pH 5.5	Resolution 2.34 Å R-free 0.239
4ZKL Crystal structure of human histidine triad nucleotide-binding protein 1 (hHINT1) complexed with JB419 (AP4A analog) Deposited 2015-04-30	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1–126（126 aa） Fragment：UNP residues 1-126 Chain D 1–126（126 aa） Fragment：UNP residues 1-126	Not recorded	AMP ADENOSINE MONOPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；281 K；19% w/v PEG4000, 0.1 M sodium cacodylate pH 5.5	Resolution 2.34 Å R-free 0.239
4ZKV Crystal structure of human histidine triad nucleotide-binding protein 1 (hHINT1) refined to 1.92A at P21 space group Deposited 2015-04-30	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；281 K；18% PEG 4000, 0.1M sodium cacodylate pH 6.8	Resolution 1.92 Å R-free 0.287
4ZKV Crystal structure of human histidine triad nucleotide-binding protein 1 (hHINT1) refined to 1.92A at P21 space group Deposited 2015-04-30	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1–126（126 aa） Chain D 1–126（126 aa）	Not recorded	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；281 K；18% PEG 4000, 0.1M sodium cacodylate pH 6.8	Resolution 1.92 Å R-free 0.287
5ED3 crystal structure of human Hint1 complexing with AP5A Deposited 2015-10-20	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	AMP ADENOSINE MONOPHOSPHATE × 1 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；PEG3350, HEPES	Resolution 1.31 Å R-free 0.155
5ED6 crystal structure of human Hint1 H114A mutant complexing with ATP Deposited 2015-10-20	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Mutation：H114A Mutation：H114A	AMP ADENOSINE MONOPHOSPHATE × 1 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；PEG3350, HEPES	Resolution 1.52 Å R-free 0.164
5EMT Human Histidine Triad Nucleotide Binding Protein 1 (hHint1)-copper complex Deposited 2015-11-06	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	CU COPPER (II) ION × 7	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.1；293 K；100 mM MES, 39% PEG 8000,	Resolution 1.50 Å R-free 0.165
5I2E Human Histidine Triad Nucleotide Binding Protein 1 (Hint1) with Bound Sulfamate Inhibitor 3a:3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine Deposited 2016-02-08	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	67D 3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6.1；293 K；100 mM MES, 35% PEG 8000	Resolution 1.60 Å R-free 0.199
5I2F Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) with bound sulfamide inhibitor Bio-AMS Deposited 2016-02-08	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	EDO 1,2-ETHANEDIOL × 2 BS5 5'-deoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6.9；293 K；100 mM MES, 33% PEG 8000	Resolution 1.25 Å R-free 0.175
5IPB Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant Deposited 2016-03-09	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Mutation：H112N Mutation：H112N	CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6.7；293 K；100 mM MES, 33% PEG 8000	Resolution 1.55 Å R-free 0.193
5IPC Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside thiophosphoramidate substrate complex Deposited 2016-03-09	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Mutation：H112N Mutation：H112N	6CE 5'-S-[(S)-hydroxy{[2-(1H-indol-3-yl)ethyl]amino}phosphoryl]-5'-thioguanosine × 1 EDO 1,2-ETHANEDIOL × 3 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6.5；293 K；100 mM MES, 37% PEG 8000	Resolution 1.30 Å R-free 0.170
5IPD Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) nucleoside thiophosphoramidate covalent intermediate complex Deposited 2016-03-09	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	6CG 5'-S-phosphono-5'-thioguanosine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6.4；293 K；100 mM MES, 34% PEG 8000	Resolution 1.75 Å R-free 0.188
5IPE Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) nucleoside thiophosphoramidate catalytic product complex Deposited 2016-03-09	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	6CG 5'-S-phosphono-5'-thioguanosine × 1 CL CHLORIDE ION × 1 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6.1；293 K；100 mM MES, 39% PEG 8000	Resolution 1.45 Å R-free 0.181
5KLY Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant adenosine nucleoside phosphoramidate substrate complex Deposited 2016-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Mutation：H112N Mutation：H112N	6UR [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[2-(1~{H}-indol-3-yl)ethyl]p hosphonamidic acid × 1 PEG DI(HYDROXYETHYL)ETHER × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；293 K；100 mM MES, 32% PEG 8000	Resolution 1.30 Å R-free 0.171
5KLZ Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) AMP catalytic product complex Deposited 2016-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	AMP ADENOSINE MONOPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；293 K；100 mM MES, 37% PEG 8000,	Resolution 1.50 Å R-free 0.184
5KM0 Human Histidine Triad Nucleotide Binding Protein 1 (hHint) IMP complex Deposited 2016-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	IMP INOSINIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；293 K；100 mM MES, 34% PEG 8000	Resolution 1.53 Å R-free 0.223
5KM0 Human Histidine Triad Nucleotide Binding Protein 1 (hHint) IMP complex Deposited 2016-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1–126（126 aa） Chain D 1–126（126 aa）	Not recorded	IMP INOSINIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；293 K；100 mM MES, 34% PEG 8000	Resolution 1.53 Å R-free 0.223
5KM1 Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) GMP catalytic product complex Deposited 2016-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	5GP GUANOSINE-5'-MONOPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.1；293 K；100 mM MES, 31% PEG 8000,	Resolution 1.65 Å R-free 0.180
5KM2 Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) CMP catalytic product complex Deposited 2016-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	C5P CYTIDINE-5'-MONOPHOSPHATE × 1 GOL GLYCEROL × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.1；293 K；100 mM MES, 38% PEG 8000,	Resolution 1.25 Å R-free 0.173
5KM3 Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) UMP catalytic product complex Deposited 2016-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	U5P URIDINE-5'-MONOPHOSPHATE × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.1；293 K；100 mM MES, 38% PEG 8000,	Resolution 1.20 Å R-free 0.181
5KM4 Human Histidine Triad Nucleotide Binding Protein 1 (hHint1)-5-Iodo-UMP complex Deposited 2016-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	IU 5-IODOURIDINE-5'-MONOPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；293 K；100 mM MES, 34-39% PEG 8000,	Resolution 1.40 Å R-free 0.200
5KM6 Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant Ara-A nucleoside phosphoramidate substrate complex Deposited 2016-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa）	Mutation：H112N	6US [(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[2-(1~{H}-indol-3-yl)ethyl]phosphonamidic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；100 mM MES, 32% PEG 8000	Resolution 1.60 Å R-free 0.191
5KMA Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside D-Trp phosphoramidate substrate complex Deposited 2016-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Mutation：H112N Mutation：H112N	777 [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-ethyl-phosphonamidic acid × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；293 K；100 mM MES, 32% PEG 8000	Resolution 1.55 Å R-free 0.186
5KMB Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside L-Trp phosphoramidate substrate complex Deposited 2016-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Mutation：H112N Mutation：H112N	6UT [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~ {S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]phosphonamidic acid × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；293 K；100 mM MES, 33% PEG 8000	Resolution 1.60 Å R-free 0.175
5KMC Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) non-nucleotidic covalent intermediate complex Deposited 2016-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	6UU [2-(1~{H}-indol-3-yl)ethylamino]phosphonic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.1；293 K；100 mM MES, 39% PEG 8000,	Resolution 1.35 Å R-free 0.174
5O8I Crystal structure of human histidine triad nucleotide-binding protein 1 (hHINT1) crystallized at P212121 space group, and refined to 1.27 A Deposited 2017-06-13	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	ADP ADENOSINE-5'-DIPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；281 K；20% w/v PEG 3350, 0.1 M Bis-Tris Propane pH 8.5, 0.2 M Sodium/Potassium Phosphate	Resolution 1.27 Å R-free 0.133
5WA8 Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside L-Ala phosphoramidate substrate complex Deposited 2017-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Mutation：H112N Mutation：H112N	9ZA [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{S})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；100 mM MES, 38% PEG 8000	Resolution 1.30 Å R-free 0.170
5WA9 Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside D-Ala phosphoramidate substrate complex Deposited 2017-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Mutation：H112N Mutation：H112N	9ZD [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{R})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；293 K；100 mM MES, 36% PEG 8000	Resolution 1.15 Å R-free 0.152
5WAA Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) C84R mutant Deposited 2017-06-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Mutation：C84R Mutation：C84R	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；100 mM HEPES, 35% PEG 8000	Resolution 1.10 Å R-free 0.149
6B42 Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) 2'-deoxy-AMP complex at 1.13A resolution Deposited 2017-09-25	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa）	Not recorded	D5M 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；293 K；100 MM MES, 33% PEG 8000	Resolution 1.13 Å R-free 0.160
6G9Z Crystal structure of human histidine triad nucleotide-binding protein 1 (hHINT1) crystallized at P212121 space group, with visible extended fragment of N-terminus Deposited 2018-04-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	LMR (2S)-2-hydroxybutanedioic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；281 K；25% PEG 1500, 0.1 M MMT Buffer pH 7.0	Resolution 1.43 Å R-free 0.277
6J53 Crystal structure of human HINT1 complexing with ATP Deposited 2019-01-10	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	AMP ADENOSINE MONOPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；HEPES pH 7.5, PEG 3350	Resolution 1.52 Å R-free 0.169
6J58 Crystal structure of human HINT1 complexing with AP4A Deposited 2019-01-10	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	AMP ADENOSINE MONOPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；HEPES pH 7.5, PEG 3350	Resolution 1.52 Å R-free 0.170
6J5S Crystal structure of human HINT1 mutant complexing with AP5A Deposited 2019-01-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Mutation：H114A Mutation：H114A	AP5 BIS(ADENOSINE)-5'-PENTAPHOSPHATE × 1 ESA ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；HEPES pH 7.5, PEG 3350	Resolution 1.02 Å R-free 0.175
6J5Z Crystal structure of human HINT1 mutant complexing with AP3A Deposited 2019-01-12	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Mutation：H114A Mutation：H114A	ESA ETHANESULFONIC ACID × 1 ADN ADENOSINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；HEPES pH 7.5, PEG 3350	Resolution 1.30 Å R-free 0.170
6J5Z Crystal structure of human HINT1 mutant complexing with AP3A Deposited 2019-01-12	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1–126（126 aa） Chain D 1–126（126 aa）	Mutation：H114A Mutation：H114A	ADN ADENOSINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；HEPES pH 7.5, PEG 3350	Resolution 1.30 Å R-free 0.170
6J64 Crystal structure of human HINT1 mutant complexing with AP4A Deposited 2019-01-14	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Mutation：H114A Mutation：H114A	TAU 2-AMINOETHANESULFONIC ACID × 1 B4P BIS(ADENOSINE)-5'-TETRAPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；HEPES pH 7.5, PEG3350	Resolution 0.95 Å R-free 0.175
6J65 Crystal structure of human HINT1 mutant complexing with AP4A II Deposited 2019-01-14	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Mutation：H114A Mutation：H114A	B4P BIS(ADENOSINE)-5'-TETRAPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；HEPES pH 7.5, PEG3 350	Resolution 1.42 Å R-free 0.206
6J65 Crystal structure of human HINT1 mutant complexing with AP4A II Deposited 2019-01-14	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain D 1–126（126 aa） Chain E 1–126（126 aa）	Mutation：H114A Mutation：H114A	EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；HEPES pH 7.5, PEG3 350	Resolution 1.42 Å R-free 0.206
6N3V Human Histidine Triad Nucleotide Binding Protein 1 (Hint1) with Bound 5'-O-[1-Ethyl]Carbamoyl Guanosine Deposited 2018-11-16	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	KB7 5'-O-(ethylcarbamoyl)guanosine × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6.3；293 K；100 mM MES, 35% PEG 8000	Resolution 1.45 Å R-free 0.174
6N3W Human Histidine Triad Nucleotide Binding Protein 1 (Hint1) with Bound 5'-O-[3-Phenyl-1-Ethyl]Carbamoyl Guanosine Deposited 2018-11-16	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	KBJ 5'-O-[(2-phenylethyl)carbamoyl]guanosine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6.3；293 K；100 mM MES, 35% PEG 8000	Resolution 1.75 Å R-free 0.190
6N3X Human Histidine Triad Nucleotide Binding Protein 1 (Hint1) with Bound 5'-O-[1-Benzyl]Carbamoyl Guanosine Deposited 2018-11-16	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	KBD 5'-O-(benzylcarbamoyl)guanosine × 1 EDO 1,2-ETHANEDIOL × 2 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6.3；293 K；100 mM MES, 35% PEG 8000	Resolution 1.10 Å R-free 0.173
6N3Y Human Histidine Triad Nucleotide Binding Protein 1 (Hint1) with Bound 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl Guanosine Deposited 2018-11-16	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	HHJ 5'-O-{[2-(1H-indol-3-yl)ethyl]carbamoyl}guanosine × 1 CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6.3；293 K；100 mM MES, 35% PEG 8000	Resolution 1.80 Å R-free 0.247
6YQM Human histidine triad nucleotide-binding protein 1 (hHINT1) complexed with dGMP and refined to 1.02 A Deposited 2020-04-17	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain AAA 1–126（126 aa） Chain BBB 1–126（126 aa）	Not recorded	DGP 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE × 1 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；281 K；16 % (w/v) PEG 4000, 0.1 M sodium cacodylate	Resolution 1.02 Å R-free 0.136
7Q2U The crystal structure of the HINT1 Q62A mutant. Deposited 2021-10-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain AAA 1–126（126 aa） Chain BBB 1–126（126 aa）	Mutation：Q62A Mutation：Q62A	P6G HEXAETHYLENE GLYCOL × 1 CAC CACODYLATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；281 K；16% (w/v) PEG3350, 0.2 M sodium citrate, 0.1 M sodium cacodylate pH 7.0	Resolution 2.27 Å R-free 0.220
7Q2U The crystal structure of the HINT1 Q62A mutant. Deposited 2021-10-26	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain CCC 1–126（126 aa） Chain DDD 1–126（126 aa）	Mutation：Q62A Mutation：Q62A	CAC CACODYLATE ION × 1 PG4 TETRAETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；281 K；16% (w/v) PEG3350, 0.2 M sodium citrate, 0.1 M sodium cacodylate pH 7.0	Resolution 2.27 Å R-free 0.220
8P8P Crystal structure of human Histidine Triad Nucleotide-Binding Protein 1 in complex with 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl Ethenoadenosine Deposited 2023-06-02	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	X7I [(2~{R},3~{S},4~{R},5~{R})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；281 K；10% w/v PEG4000, 0.1 M sodium cacodylate pH 6.0	Resolution 1.90 Å R-free 0.190
8PA6 Crystal structure of human Histidine Triad Nucleotide-Binding Protein 1 in complex with 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl 2-aminoethenoadenosine Deposited 2023-06-07	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	XKB 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl 2-aminoethenoadenosine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；281 K；12% w/v PEG4000, 0.1 M sodium cacodylate pH 6.0	Resolution 1.58 Å R-free 0.191
8PA9 Crystal structure of human Histidine Triad Nucleotide-Binding Protein 1 in complex with 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl N2-methyl-2-aminoethenoadenosine Deposited 2023-06-07	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	XKF 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl N2-methyl-2-aminoethenoadenosine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；281 K；12% w/v PEG4000, 0.1 M sodium cacodylate pH 6.0	Resolution 1.50 Å R-free 0.179
8PAF Crystal structure of human Histidine Triad Nucleotide-Binding Protein 1 in complex with 5'-O-[N-(3-Indolepropionic acid)sulfamoyl] 2-aminoethenoadenosine Deposited 2023-06-07	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	XKK 5'-O-[N-(3-Indolepropionic acid)sulfamoyl] 2-aminoethenoadenosine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；281 K；14% w/v PEG4000, 0.1 M sodium cacodylate pH 6.0	Resolution 2.10 Å R-free 0.187
8PAI Crystal structure of human Histidine Triad Nucleotide-Binding Protein 1 in complex with 5'-O-[N-(3-Indolepropionic acid)sulfamoyl] N2-methyl-2-aminoethenoadenosine Deposited 2023-06-07	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	XKO 5'-O-[N-(3-Indolepropionic acid)sulfamoyl] N2-methyl-2-aminoethenoadenosine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；281 K；10% w/v PEG4000, 0.1 M sodium cacodylate pH 6.0	Resolution 1.80 Å R-free 0.191
8PWK human HINT1 in complex with compound AT8003 Deposited 2023-07-20	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	I0H [(2~{R},3~{R},4~{R},5~{R})-5-[2-azanyl-6-(methylamino)purin-9-yl]-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293.15 K；30-50% PEG 2K MME 0,1M Sodium cacodylate	Resolution 2.10 Å R-free 0.239
8WZD The Crystal Structure of PKCi from Biortus Deposited 2023-11-01	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Na2tartrate, 0.1M Hepes pH7.0, 20% SOKALAN PA25 CL	Resolution 2.05 Å R-free 0.217
9GYP Crystal structure of human Histidine Triad Nucleotide-Binding Protein 1 in complex with KV24 Deposited 2024-10-02	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	A1IQU ~{N}-oxidanyl-4-(5~{H}-pyrrolo[1,2-a]quinoxalin-4-yl)benzamide × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；281 K；10% w/v PEG4000, 0.1 M sodium cacodylate pH 6.0	Resolution 1.80 Å R-free 0.191
9GYQ Crystal structure of human Histidine Triad Nucleotide-Binding Protein 1 in complex with KV30 Deposited 2024-10-02	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	A1IQV ~{N}-oxidanyl-4-phenanthridin-6-yl-benzamide × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；281 K；10% w/v PEG4000, 0.1 M sodium cacodylate pH 6.0	Resolution 2.00 Å R-free 0.188
9QRO HINT1 complexed with GS-441524-MP Deposited 2025-04-04	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.58 Å R-free 0.212
9QTC HINT1 complexed with GS-441524 Deposited 2025-04-08	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–126（126 aa） Chain B 1–126（126 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.30 Å R-free 0.188

60 other PDB entries and 67 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	HINT1_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 2–126； UniProt 1–125 Author chain B； PDBConstruct 2–126； UniProt 1–125

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	1kpe
Deposition date deposition_date	1997-09-25
Structure title title	PKCI-TRANSITION STATE ANALOG
Keywords keywords	;PROTEIN KINASE INHIBITOR, PKCI-1, HIT PROTEIN FAMILY, HISTIDINE TRIAD PROTEIN FAMILY, NUCLEOTIDYL HYDROLASE, NUCLEOTIDYL TRANSFERASE, PENTACOVALENT NUCLEOTIDYL HISTIDYL-TUNGSTATE COMPLEX ;; PROTEIN KINASE INHIBITOR
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	17.33 Å
Radius of gyration Rg (electron density) rg_electron	16.41 Å
Forward intensity I(0) i0	12469100.00
Molecular weight molecular_weight	25570.0 kDa
Excluded volume excluded_volume	31542 Å³
Envelope volume envelope_volume	34107 Å³
Hydration-shell volume shell_volume	17202 Å³
Envelope diameter envelope_diameter	58.7 Å
Shell Rg shell_rg	22.82 Å
Envelope Rg envelope_rg	16.66 Å
Shape Rg shape_rg	16.44 Å
Total Rg total_rg	17.29 Å
Total atoms total_atoms	1775
Residues n_residues	226
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	58.5 Å
Rg (real space) rg_real	17.21 Å
Rg uncertainty (real space) rg_real_error	0.40 Å
I(0) (real space) i0_real	1.2470e+07
I(0) uncertainty (real space) i0_real_error	1.6100e+05
Rg (reciprocal space) rg_reciprocal	17.22 Å
I(0) (reciprocal space) i0_reciprocal	12470000.0000
Solution quality estimate total_estimate	0.7829
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	3
Primary peak position r_peak_primary	23.1 Å
Skewness Skewness skewness	0.158
Kurtosis Kurtosis kurtosis	-0.221
Angular range angular_range	— – 0.4600 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	1979000.0000
Real-space data points n_real_points	77
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.726; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.000

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Description description	PROTEIN KINASE C INTERACTING PROTEIN
Molecular weight formula_weight	13718.8 kDa
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	2031

XADEIAKAQVARPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVHLHVLGGRQMHWPPG

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	Pichia pastoris

Entity 2 Entity 2 non-polymer

Description description	ADENOSINE-5'-DITUNGSTATE
Molecular weight formula_weight	732.9 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	256

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d1kpea_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.13 — HIT-like
Superfamily Superfamily superfamily	d.13.1 — HIT-like
Family Family family	d.13.1.1 — HIT (HINT, histidine triad) family of protein kinase-interacting proteins

Domain ID domain_id	d1kpeb_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.13 — HIT-like
Superfamily Superfamily superfamily	d.13.1 — HIT-like
Family Family family	d.13.1.1 — HIT (HINT, histidine triad) family of protein kinase-interacting proteins

CATH v4.4 (2 domains)

Domain ID domain_id	1kpeA00
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	428 — HIT family, subunit A
Homologous superfamily homologous superfamily	10 — HIT-like

Domain ID domain_id	1kpeB00
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	428 — HIT family, subunit A
Homologous superfamily homologous superfamily	10 — HIT-like

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8. Citations (2)

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Unit-cell length a length_a	46.200 Å
Unit-cell length b length_b	77.800 Å
Unit-cell length c length_c	80.800 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	1.800 Å
Low-resolution limit resolution_low	10.000 Å
R factor r_factor	0.1950
R_work r_work	0.1950
R_free r_free	0.2230

fit	/app/data/saxs_computation/kp/1kpe/1kpe.fit
pddf	/app/data/pr_computation/kp/1kpe/1kpe.pr.out
profile	/app/data/saxs_computation/kp/1kpe/1kpe.dat