8pf2

Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK16

Method: X-RAY DIFFRACTION D_max: 86.4 Å Quality: GOOD

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

Chemotaxis protein CheA

Thermotoga maritima

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 B； UniProt 355–540	Not recorded	RCO RESORCINOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 5；294.15 K；PEG 8000 30% Ammonium acetate 0.6 M Sodium acetate 0.065 M ph 4.5	Resolution 2.10 Å R-free 0.245
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 355–540	Not recorded	RCO RESORCINOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 5；294.15 K；PEG 8000 30% Ammonium acetate 0.6 M Sodium acetate 0.065 M ph 4.5	Resolution 2.10 Å R-free 0.245

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 8PF2	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1B3Q CRYSTAL STRUCTURE OF CHEA-289, A SIGNAL TRANSDUCING HISTIDINE KINASE Deposited 1998-12-14	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 A 293–671（379 aa） Fragment：DIMERIZATION DOMAIN, KINASE DOMAIN AND REGULATORY DOMAIN Chain B 293–671（379 aa） Fragment：DIMERIZATION DOMAIN, KINASE DOMAIN AND REGULATORY DOMAIN	Mutation：Q545C, I521M, S522G Mutation：Q545C, I521M, S522G	HG MERCURY (II) ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.5；80MM SUCCINATE, PH 5.5, 20% MPD, 5% ISOPROPANOL, 4% PEG 8000	Resolution 2.60 Å R-free 0.285
1I58 STRUCTURE OF THE HISTIDINE KINASE CHEA ATP-BINDING DOMAIN IN COMPLEX WITH ATP ANALOG ADPCP AND MAGNESIUM Deposited 2001-02-26	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 A 352–540（189 aa） Fragment：DOMAIN P4 Chain B 352–540（189 aa） Fragment：DOMAIN P4	Mutation：R354H, I353S, K352G Mutation：R354H, I353S, K352G	ACT ACETATE ION × 2 MG MAGNESIUM ION × 1 ACP PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER × 1 ADP ADENOSINE-5'-DIPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；PEG 8000 33-36% Ammonium acetate 0.8 M sodium acetate 0.085 M pH 4.5. VAPOR DIFFUSION, HANGING DROP at 293 K	Resolution 1.60 Å R-free 0.262
1I59 STRUCTURE OF THE HISTIDINE KINASE CHEA ATP-BINDING DOMAIN IN COMPLEX WITH ADPNP AND MAGENSIUM Deposited 2001-02-26	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 A 352–540（189 aa） Fragment：DOMAIN P4 Chain B 352–540（189 aa） Fragment：DOMAIN P4	Mutation：R354H, I353S, K352G Mutation：R354H, I353S, K352G	ACT ACETATE ION × 1 MG MAGNESIUM ION × 1 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 ADP ADENOSINE-5'-DIPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；PEG 8000 33-36% Ammonium acetate 0.8 M sodium acetate 0.085 M pH 4.5. VAPOR DIFFUSION, HANGING DROP at 293 K	Resolution 1.80 Å R-free 0.253
1I5A STRUCTURE OF CHEA DOMAIN P4 IN COMPLEX WITH ADPCP AND MANGANESE Deposited 2001-02-26	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 A 352–540（189 aa） Fragment：DOMAIN P4 Chain B 352–540（189 aa） Fragment：DOMAIN P4	Mutation：R354H, I353S, K352G Mutation：R354H, I353S, K352G	MN MANGANESE (II) ION × 2 ACP PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；PEG 8000 33-36% Ammonium acetate 0.8 M sodium acetate 0.085 M pH 4.5. VAPOR DIFFUSION, HANGING DROP at 293 K	Resolution 1.90 Å R-free 0.253
1I5B STRUCTURE OF CHEA DOMAIN P4 IN COMPLEX WITH ADPNP AND MANGANESE Deposited 2001-02-26	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 A 352–540（189 aa） Fragment：DOMAIN P4 Chain B 352–540（189 aa） Fragment：DOMAIN P4	Mutation：R354H, I353S, K352G Mutation：R354H, I353S, K352G	ACT ACETATE ION × 1 MN MANGANESE (II) ION × 2 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；PEG 8000 33-36% Ammonium acetate 0.8 M sodium acetate 0.085 M pH 4.5. VAPOR DIFFUSION, HANGING DROP at 293 K	Resolution 1.94 Å R-free 0.265
1I5C STRUCTURE OF CHEA DOMAIN P4 IN COMPLEX WITH ADP Deposited 2001-02-26	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 A 352–540（189 aa） Fragment：DOMAIN P4 Chain B 352–540（189 aa） Fragment：DOMAIN P4	Mutation：R354H, I353S, K352G Mutation：R354H, I353S, K352G	ADP ADENOSINE-5'-DIPHOSPHATE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；PEG 8000 33-36% Ammonium acetate 0.8 M sodium acetate 0.085 M pH 5.0. VAPOR DIFFUSION, HANGING DROP at 293 K	Resolution 1.90 Å R-free 0.261
1I5D STRUCTURE OF CHEA DOMAIN P4 IN COMPLEX WITH TNP-ATP Deposited 2001-02-26	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 350–540（191 aa） Fragment：DOMAIN P4	Not recorded	SO4 SULFATE ION × 2 128 SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADENINE-TRIPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.7；298 K；sodium acetate 0.1 M Ammonium sulfate 1.9 M, pH 4.7. VAPOR DIFFUSION, HANGING DROP at 298 K	Resolution 2.90 Å R-free 0.312
1TQG CheA phosphotransferase domain from Thermotoga maritima Deposited 2004-06-17	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 4–104（101 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；28% PEG 8K, 0.1M NaOAc pH=4.5, and 0.2M NH4OAc, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 0.98 Å R-free 0.211
1U0S Chemotaxis kinase CheA P2 domain in complex with response regulator CheY from the thermophile thermotoga maritima Deposited 2004-07-14	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 175–260（86 aa） Fragment：CheA histidine kinase P2 domain	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；25-30% PEG 12K, 0.1M Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K	Resolution 1.90 Å R-free 0.253
2CH4 Complex between Bacterial Chemotaxis histidine kinase CheA domains P4 and P5 and receptor-adaptor protein CheW Deposited 2006-03-10	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 355–671（317 aa） Fragment：CHEA KINASE AND REGULATORY DOMAINS, RESIDUES 355-671	Not recorded	ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1	X-RAY DIFFRACTION X-ray crystallization conditions PEG 4K 3-5%,NA ACETATE 0.1M PH 4.5,ADPNP 1MM	Resolution 3.50 Å R-free 0.295
2CH4 Complex between Bacterial Chemotaxis histidine kinase CheA domains P4 and P5 and receptor-adaptor protein CheW Deposited 2006-03-10	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 355–671（317 aa） Fragment：CHEA KINASE AND REGULATORY DOMAINS, RESIDUES 355-671	Not recorded	ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1	X-RAY DIFFRACTION X-ray crystallization conditions PEG 4K 3-5%,NA ACETATE 0.1M PH 4.5,ADPNP 1MM	Resolution 3.50 Å R-free 0.295
2LD6 Solution Structure of Histidine Phosphotransfer Domain of CheA Deposited 2011-05-16	Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–131（131 aa） Fragment：HPt domain residues 1-131	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 7.4；298 K；Ionic strength (raw mmCIF value) 0.05；Pressure ambient NMR sample composition 1 mM [U-99% 13C; U-99% 15N] P1, 90 % H2O/10 % [U-99% 2H] D2O \| 90% H2O/10% D2O	Resolution not provided
3UR1 The structure of a ternary complex between CheA domains P4 and P5 with CheW and with a truncated fragment of TM14, a chemoreceptor analog from Thermotoga maritima. Deposited 2011-11-21	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 355–671（317 aa） Fragment：unp residues 355-671	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 8.5；293 K；0.2 M sodium acetate trihydrate, 0.1 M Tris, 15% w/v Polyethylene glycol 4,000, pH 8.5, EVAPORATION, temperature 293K	Resolution 4.50 Å R-free 0.291
4JPB The structure of a ternary complex between CheA domains P4 and P5 with CheW and with an unzipped fragment of TM14, a chemoreceptor analog from Thermotoga maritima. Deposited 2013-03-19	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain A 355–671（317 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；Cubic shaped crystals (50x50x50 um3) were grown from a mixture of 520 uM Tm14s, 457 uM CheA 354 and 121 uM CheW after 1 month by vapor diffusion from a 2 ul drop (1:1 mixture of protein and reservoir: 500 ul reservoir of 0.2 M sodium acetate trihydrate, 0.1 M Tris (pH 8.5), 15% w/v polyethylene glycol 4,000), VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 3.19 Å R-free 0.220
4XIV Kinase and Dimerization (P3P4) of the Thermotoga maritima CheA kinase Deposited 2015-01-07	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 A 289–540（252 aa） Fragment：UNP residues 289-540 Chain B 289–540（252 aa） Fragment：UNP residues 289-540	Not recorded	ACP PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER × 1 ADP ADENOSINE-5'-DIPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；0.5 M Ammonium sulfate, 0.1 M Sodium citrate (pH 5.6), 1 M Lithium sulfate monohydrate	Resolution 3.00 Å R-free 0.282
6MI6 STRUCTURE OF CHEA DOMAIN P4 IN COMPLEX WITH AN ADP ANALOG Deposited 2018-09-19	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 353–539（187 aa）	Not recorded	SO4 SULFATE ION × 2 JSJ 5'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；290 K；50 mM Citrate pH 5.5, 2 M Ammonium Sulfate	Resolution 2.95 Å R-free 0.298
6MI6 STRUCTURE OF CHEA DOMAIN P4 IN COMPLEX WITH AN ADP ANALOG Deposited 2018-09-19	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 353–539（187 aa）	Not recorded	JSJ 5'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；290 K；50 mM Citrate pH 5.5, 2 M Ammonium Sulfate	Resolution 2.95 Å R-free 0.298
6MI6 STRUCTURE OF CHEA DOMAIN P4 IN COMPLEX WITH AN ADP ANALOG Deposited 2018-09-19	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 353–539（187 aa）	Not recorded	SO4 SULFATE ION × 2 ADP ADENOSINE-5'-DIPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；290 K；50 mM Citrate pH 5.5, 2 M Ammonium Sulfate	Resolution 2.95 Å R-free 0.298
6MI6 STRUCTURE OF CHEA DOMAIN P4 IN COMPLEX WITH AN ADP ANALOG Deposited 2018-09-19	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 353–539（187 aa）	Not recorded	ADP ADENOSINE-5'-DIPHOSPHATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；290 K；50 mM Citrate pH 5.5, 2 M Ammonium Sulfate	Resolution 2.95 Å R-free 0.298
8OYQ Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK13 Deposited 2023-05-05	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 355–540（186 aa）	Not recorded	W6T quinazolin-2-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；294.15 K；PEG 8000 30% Ammonium acetate 0.6 M Sodium acetate 0.065 M ph 4.5	Resolution 1.80 Å R-free 0.226
8OYQ Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK13 Deposited 2023-05-05	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 355–540（186 aa）	Not recorded	W6T quinazolin-2-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；294.15 K；PEG 8000 30% Ammonium acetate 0.6 M Sodium acetate 0.065 M ph 4.5	Resolution 1.80 Å R-free 0.226
8OYZ Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK10 Deposited 2023-05-05	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 355–540（186 aa）	Not recorded	WXC 2-azanyl-7,8-dihydro-6~{H}-quinazolin-5-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；294.15 K；PEG 8000 30% Ammonium acetate 0.6 M Sodium acetate 0.065 M ph 4.5	Resolution 1.85 Å R-free 0.242
8OYZ Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK10 Deposited 2023-05-05	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 355–540（186 aa） Chain B 355–540（186 aa）	Not recorded	WXC 2-azanyl-7,8-dihydro-6~{H}-quinazolin-5-one × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；294.15 K；PEG 8000 30% Ammonium acetate 0.6 M Sodium acetate 0.065 M ph 4.5	Resolution 1.85 Å R-free 0.242
8OYZ Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK10 Deposited 2023-05-05	Different ligand/ion Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 355–540（186 aa）	Not recorded	WXC 2-azanyl-7,8-dihydro-6~{H}-quinazolin-5-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；294.15 K；PEG 8000 30% Ammonium acetate 0.6 M Sodium acetate 0.065 M ph 4.5	Resolution 1.85 Å R-free 0.242
8OZ9 Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound QUI-SV-383 Deposited 2023-05-08	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 355–540（186 aa）	Not recorded	W6E 7-(1~{H}-1,2,3-triazol-5-yl)quinazolin-2-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；294.15 K；PEG 8000 30% Ammonium acetate 0.6 M Sodium acetate 0.065 M ph 4.5	Resolution 1.40 Å R-free 0.193
8OZ9 Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound QUI-SV-383 Deposited 2023-05-08	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 355–540（186 aa）	Not recorded	W6E 7-(1~{H}-1,2,3-triazol-5-yl)quinazolin-2-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；294.15 K；PEG 8000 30% Ammonium acetate 0.6 M Sodium acetate 0.065 M ph 4.5	Resolution 1.40 Å R-free 0.193
8P3N Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK8 Deposited 2023-05-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 355–540（186 aa） Chain B 355–540（186 aa）	Not recorded	ADZ 9-METHYL-9H-PURIN-6-AMINE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；294.15 K；PEG 8000 30% Ammonium acetate 0.6 M Sodium acetate 0.065 M ph 4.5	Resolution 2.00 Å R-free 0.243
8P3R Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK4 Deposited 2023-05-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 355–540（186 aa） Chain B 355–540（186 aa）	Not recorded	WUT 9~{H}-purine × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；294.15 K；PEG 8000 30% Ammonium acetate 0.6 M Sodium acetate 0.065 M ph 4.5	Resolution 1.90 Å R-free 0.229
8P59 Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound QUI-SV-333 Deposited 2023-05-23	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 355–540（186 aa）	Not recorded	WZF 7-(2-phenylethoxy)quinazolin-2-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；294.15 K；PEG 8000 30% Ammonium acetate 0.6 M Sodium acetate 0.065 M ph 4.5	Resolution 1.80 Å R-free 0.230
8P59 Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound QUI-SV-333 Deposited 2023-05-23	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 355–540（186 aa）	Not recorded	WZF 7-(2-phenylethoxy)quinazolin-2-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；294.15 K；PEG 8000 30% Ammonium acetate 0.6 M Sodium acetate 0.065 M ph 4.5	Resolution 1.80 Å R-free 0.230

21 other PDB entries and 30 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	CHEA_THEMA
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 4–189； UniProt 355–540 Author chain B； PDBConstruct 4–189； UniProt 355–540

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	8pf2
Deposition date deposition_date	2023-06-15
Structure title title	Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK16
Keywords keywords	inhibitor, Transferase, Signaling Protein; SIGNALING PROTEIN
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	25.72 Å
Radius of gyration Rg (electron density) rg_electron	25.05 Å
Forward intensity I(0) i0	24349900.00
Molecular weight molecular_weight	38339.0 kDa
Excluded volume excluded_volume	48374 Å³
Envelope volume envelope_volume	60920 Å³
Hydration-shell volume shell_volume	21375 Å³
Envelope diameter envelope_diameter	88.7 Å
Shell Rg shell_rg	30.71 Å
Envelope Rg envelope_rg	24.94 Å
Shape Rg shape_rg	25.06 Å
Total Rg total_rg	25.75 Å
Total atoms total_atoms	5477
Residues n_residues	345
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	86.4 Å
Rg (real space) rg_real	25.81 Å
Rg uncertainty (real space) rg_real_error	0.97 Å
I(0) (real space) i0_real	2.4350e+07
I(0) uncertainty (real space) i0_real_error	3.9740e+05
Rg (reciprocal space) rg_reciprocal	25.79 Å
I(0) (reciprocal space) i0_reciprocal	24350000.0000
Solution quality estimate total_estimate	0.8830
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	27.9 Å
Skewness Skewness skewness	0.407
Kurtosis Kurtosis kurtosis	-0.381
Angular range angular_range	— – 0.3100 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	3563000.0000
Real-space data points n_real_points	63
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.864; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.911; Smooth: 0.979

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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	Chemotaxis protein CheA
Molecular weight formula_weight	21079.3 kDa
EC 编号 ec_number	2.7.13.3
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	B,A
Atom count atom_count	5505

GSHMVPISFVFNRFPRMVRDLAKKMNKEVNFIMRGEDTELDRTFVEEIGEPLLHLLRNAIDHGIEPKEERIAKGKPPIGTLILSARHEGNNVVIEVEDDGRGIDKEKIIRKAIEKGLIDESKAATLSDQEILNFLFVPGFSTKEKVSEVSGRGVGMDVVKNVVESLNGSISIESEKDKGTKVTIRLPLT

来源 Source

来源生物 organism	Thermotoga maritima
NCBI Class编号 ncbi_taxonomy_id	2336
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 Entity 2 non-polymer

Description description	RESORCINOL
Molecular weight formula_weight	110.1 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	28

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8. Citations (1)

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Unit-cell length a length_a	40.966 Å
Unit-cell length b length_b	59.120 Å
Unit-cell length c length_c	67.064 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	97.28 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	4

Space group space_group	P 1 21 1
Space-group number int_tables_number	4
Crystal system crystal_system	—

Resolution resolution	2.100 Å
Low-resolution limit resolution_low	66.524 Å
R factor r_factor	—
R_work r_work	0.1850
R_free r_free	0.2455

fit	/app/data/saxs_computation/pf/8pf2/8pf2.fit
pddf	/app/data/pr_computation/pf/8pf2/8pf2.pr.out
profile	/app/data/saxs_computation/pf/8pf2/8pf2.dat