4k6t

Crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor ME0385

Method: X-RAY DIFFRACTION D_max: 120.9 Å Quality: GOOD

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

Fiber protein

Human adenovirus 37

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 × 3 PDB declaration: trimeric（3） Consistent with protein copy count	Chain A； UniProt 177–365 Chain B； UniProt 177–365 Chain C； UniProt 177–365	Fragment：fiber knob	SIA N-acetyl-alpha-neuraminic acid × 3 ZN ZINC ION × 7 ACT ACETATE ION × 4 EDO 1,2-ETHANEDIOL × 6 CL CHLORIDE ION × 1 1P0 2,2',2''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]triethanol × 1 MG MAGNESIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 6.9；293 K；24% PEG 8000, 0.1M HEPES, 0.05M zinc acetate, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.00 Å R-free 0.200
2	Protein homooligomer Homooligomer Protein × 3 PDB declaration: trimeric（3） Consistent with protein copy count	Chain E； UniProt 177–365 Chain F； UniProt 177–365 Chain G； UniProt 177–365	Fragment：fiber knob	SIA N-acetyl-alpha-neuraminic acid × 3 ZN ZINC ION × 7 ACT ACETATE ION × 5 EDO 1,2-ETHANEDIOL × 7 MG MAGNESIUM ION × 3 GOL GLYCEROL × 3 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 6.9；293 K；24% PEG 8000, 0.1M HEPES, 0.05M zinc acetate, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.00 Å R-free 0.200

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 4K6T	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1UXA ADENOVIRUS AD37 FIBRE HEAD in complex with sialyl-lactose Deposited 2004-02-24	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 172–365（194 aa） Fragment：HEAD DOMAIN, RESIDUES 172-365 Chain B 172–365（194 aa） Fragment：HEAD DOMAIN, RESIDUES 172-365 Chain C 172–365（194 aa） Fragment：HEAD DOMAIN, RESIDUES 172-365	Mutation：YES Mutation：YES Mutation：YES	ZN ZINC ION × 3 ACT ACETATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；RESERVOIR: 24 % PEG8000, 50 MM ZINC ACETATE, 100 MM HEPES, PROTEIN: 30 MM TRIS-HCL, PH 7.5, 150 MM NACL	Resolution 1.50 Å R-free 0.205
1UXE ADENOVIRUS AD37 FIBRE HEAD Deposited 2004-02-24	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 172–365（194 aa） Fragment：HEAD DOMAIN RESIDUES 172-365 Chain B 172–365（194 aa） Fragment：HEAD DOMAIN RESIDUES 172-365 Chain C 172–365（194 aa） Fragment：HEAD DOMAIN RESIDUES 172-365	Mutation：YES Mutation：YES Mutation：YES	ZN ZINC ION × 3 ACT ACETATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；RESERVOIR: 24 % PEG8000, 50 MM ZINC ACETATE, 100 MM HEPES, PH 7.5 PROTEIN: 30 MM TRIS-HCL, PH 7.5, 150 MM NACL	Resolution 2.00 Å R-free 0.241
2J12 Ad37 fibre head in complex with CAR D1 Deposited 2006-08-08	Different construct Different mutation/modification 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 177–365（189 aa） Fragment：FIBRE HEAD, RESIDUES 177-365	Not recorded	CA CALCIUM ION × 3	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.50 Å R-free 0.169
2WGT Structure of human adenovirus serotype 37 fibre head in complex with a sialic acid derivative, O-Methyl 5-N-propaonyl-3,5-dideoxy-D- glycero-a-D-galacto-2-nonulopyranosylonic acid Deposited 2009-04-27	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 177–365（189 aa） Fragment：FIBRE HEAD, RESIDUES 177-365 Chain B 177–365（189 aa） Fragment：FIBRE HEAD, RESIDUES 177-365 Chain C 177–365（189 aa） Fragment：FIBRE HEAD, RESIDUES 177-365	Not recorded	18D 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid × 3 ZN ZINC ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions 25-27 % POLYETHYLENE GLYCOL 8000, 50 MM ZINC ACETATE, AND 100 MM HEPES PH 7.5	Resolution 1.80 Å R-free 0.226
2WGU Structure of human adenovirus serotype 37 fibre head in complex with a sialic acid derivative, O-Methyl 5-N- methoxycarbonyl -3,5-dideoxy- D-glycero-a-D-galacto-2-nonulopyranosylonic acid Deposited 2009-04-27	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 177–365（189 aa） Fragment：FIBRE HEAD, RESIDUES 177-365 Chain B 177–365（189 aa） Fragment：FIBRE HEAD, RESIDUES 177-365 Chain C 177–365（189 aa） Fragment：FIBRE HEAD, RESIDUES 177-365	Not recorded	42D 3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid × 3 ZN ZINC ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；25-27 % POLYETHYLENE GLYCOL 8000, 50 MM ZINC ACETATE, AND 100 MM HEPES PH7.5	Resolution 1.80 Å R-free 0.223
3N0I Crystal Structure of Ad37 fiber knob in complex with GD1a oligosaccharide Deposited 2010-05-14	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 177–365（189 aa） Fragment：UNP residues 177-365 Chain B 177–365（189 aa） Fragment：UNP residues 177-365 Chain C 177–365（189 aa） Fragment：UNP residues 177-365	Not recorded	ZN ZINC ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；293 K；26% PEG 8000, 0.05M zinc acetate, 0.1M HEPES, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.65 Å R-free 0.187
3QND crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor Deposited 2011-02-08	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 177–365（189 aa） Fragment：UNP residues 177-365 Chain B 177–365（189 aa） Fragment：UNP residues 177-365 Chain C 177–365（189 aa） Fragment：UNP residues 177-365	Not recorded	ZN ZINC ION × 3 SIA N-acetyl-alpha-neuraminic acid × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.9；293 K；26% PEG 8000, 0.05M zinc acetate, 0.1 M HEPES, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.40 Å R-free 0.263
3QND crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor Deposited 2011-02-08	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain E 177–365（189 aa） Fragment：UNP residues 177-365 Chain F 177–365（189 aa） Fragment：UNP residues 177-365 Chain G 177–365（189 aa） Fragment：UNP residues 177-365	Not recorded	ZN ZINC ION × 4 SIA N-acetyl-alpha-neuraminic acid × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.9；293 K；26% PEG 8000, 0.05M zinc acetate, 0.1 M HEPES, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.40 Å R-free 0.263
3QND crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor Deposited 2011-02-08	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric	Chain A 177–365（189 aa） Fragment：UNP residues 177-365 Chain B 177–365（189 aa） Fragment：UNP residues 177-365 Chain C 177–365（189 aa） Fragment：UNP residues 177-365 Chain E 177–365（189 aa） Fragment：UNP residues 177-365 Chain F 177–365（189 aa） Fragment：UNP residues 177-365 Chain G 177–365（189 aa） Fragment：UNP residues 177-365	Not recorded	ZN ZINC ION × 7 SIA N-acetyl-alpha-neuraminic acid × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.9；293 K；26% PEG 8000, 0.05M zinc acetate, 0.1 M HEPES, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.40 Å R-free 0.263
4K6U Crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor ME0386 Deposited 2013-04-16	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 177–365（189 aa） Fragment：fiber knob Chain B 177–365（189 aa） Fragment：fiber knob Chain C 177–365（189 aa） Fragment：fiber knob	Not recorded	ZN ZINC ION × 3 SIA N-acetyl-alpha-neuraminic acid × 3 1P4 3,3',3''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]tripropan-1-ol × 1 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；293 K；26% PEG 8000, 0.1M HEPES, 0.05M zinc acetate, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.90 Å R-free 0.222
4K6V Crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor ME0407 Deposited 2013-04-16	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 177–365（189 aa） Fragment：fiber knob Chain B 177–365（189 aa） Fragment：fiber knob Chain C 177–365（189 aa） Fragment：fiber knob	Not recorded	ZN ZINC ION × 3 18D 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid × 3 1P4 3,3',3''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]tripropan-1-ol × 1 ACT ACETATE ION × 4 CL CHLORIDE ION × 3 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；25% PEG 8000, 0.1M HEPES, 0.05M zinc acetate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.50 Å R-free 0.185
4K6W Crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor ME0408 Deposited 2013-04-16	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 177–365（189 aa） Fragment：fiber knob Chain B 177–365（189 aa） Fragment：fiber knob Chain C 177–365（189 aa） Fragment：fiber knob	Not recorded	18D 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid × 3 1P0 2,2',2''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]triethanol × 1 ACT ACETATE ION × 5 EDO 1,2-ETHANEDIOL × 3 ZN ZINC ION × 3 MG MAGNESIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.1；293 K；28% PEG 8000, 0.1M HEPES, 0.05M zinc acetate, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.50 Å R-free 0.167
4XQA CRYSTAL STRUCTURE OF AD37 FIBER KNOB IN COMPLEX WITH TRIVALENT SIALIC ACID INHIBITOR ME0462 Deposited 2015-01-19	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 177–365（189 aa） Fragment：UNP residues 177-365 Chain B 177–365（189 aa） Fragment：UNP residues 177-365 Chain C 177–365（189 aa） Fragment：UNP residues 177-365	Not recorded	ACT ACETATE ION × 4 ZN ZINC ION × 3 423 (1-{2-[bis(2-{4-[({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)methyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)methyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.9；293 K；26% PEG 8000, 0.1M HEPES, 0.05M zinc acetate	Resolution 1.41 Å R-free 0.172
4XQB CRYSTAL STRUCTURE OF AD37 FIBER KNOB IN COMPLEX WITH TRIVALENT SIALIC ACID INHIBITOR ME0461 Deposited 2015-01-19	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 177–365（189 aa） Fragment：UNP residues 177-365 Chain B 177–365（189 aa） Fragment：UNP residues 177-365 Chain C 177–365（189 aa） Fragment：UNP residues 177-365	Not recorded	425 2-(1-{2-[bis(2-{4-[2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)ethyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)ethyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid × 1 ZN ZINC ION × 4 ACT ACETATE ION × 7	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.9；293 K；28% PEG 8000, 0.1M HEPES, 0.05M zinc acetate	Resolution 1.60 Å R-free 0.178
9FAH Human adenovirus type 37 fiber knob in complex with 4-O,5-N-diacetylneuraminic acid Deposited 2024-05-10	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 1–365（365 aa） Chain B 1–365（365 aa） Chain C 1–365（365 aa）	Not recorded	ANA methyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid × 3 ZN ZINC ION × 5 ACT ACETATE ION × 8 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；26% PEG 8000, 0.1 M HEPES pH 6.9, 0.05 M zinc acetate	Resolution 1.65 Å R-free 0.190

13 other PDB entries and 15 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	Q64823_9ADEN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 6–194； UniProt 177–365 Author chain B； PDBConstruct 6–194； UniProt 177–365 Author chain C； PDBConstruct 6–194； UniProt 177–365 Author chain E； PDBConstruct 6–194； UniProt 177–365 Author chain F； PDBConstruct 6–194； UniProt 177–365 Author chain G； PDBConstruct 6–194； UniProt 177–365

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	4k6t
Deposition date deposition_date	2013-04-16
Structure title title	Crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor ME0385
Keywords keywords	adenovirus, fiber knob, protein carbohydrate interaction, sialic acid, carbohydrate mimic, multivalent ligand, VIRAL PROTEIN; VIRAL 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	37.10 Å
Radius of gyration Rg (electron density) rg_electron	36.68 Å
Forward intensity I(0) i0	238661000.00
Molecular weight molecular_weight	127210.0 kDa
Excluded volume excluded_volume	159590 Å³
Envelope volume envelope_volume	196560 Å³
Hydration-shell volume shell_volume	45168 Å³
Envelope diameter envelope_diameter	125.1 Å
Shell Rg shell_rg	42.23 Å
Envelope Rg envelope_rg	36.41 Å
Shape Rg shape_rg	36.62 Å
Total Rg total_rg	37.22 Å
Total atoms total_atoms	8918
Residues n_residues	1110
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	120.9 Å
Rg (real space) rg_real	37.25 Å
Rg uncertainty (real space) rg_real_error	1.05 Å
I(0) (real space) i0_real	2.3870e+08
I(0) uncertainty (real space) i0_real_error	4.2930e+06
Rg (reciprocal space) rg_reciprocal	37.16 Å
I(0) (reciprocal space) i0_reciprocal	238600000.0000
Solution quality estimate total_estimate	0.8584
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	1
Primary peak position r_peak_primary	36.5 Å
Skewness Skewness skewness	0.385
Kurtosis Kurtosis kurtosis	-0.629
Angular range angular_range	— – 0.2150 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	59280000.0000
Real-space data points n_real_points	44
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.798; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.915; Smooth: 0.847

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (11)

Entity 1 Entity 1 polymer

Description description	Fiber protein
Molecular weight formula_weight	21716.5 kDa
Source method src_method	man
Copy count entity_count	6

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B,C,E,F,G
Atom count atom_count	9858

GAMGSWNPKYDTRTLWTTPDTSPNCTIAQDKDSKLTLVLTKCGSQILANVSLIVVAGKYHIINNKTNPKIKSFTIKLLFNKNGVLLDNSNLGKAYWNFRSGNSNVSTAYEKAIGFMPNLVAYPKPSNSKKYARDIVYGTIYLGGKPDQPAVIKTTFNQETGCEYSITFNFSWSKTYENVEFETTSFTFSYIAQE

来源 Source

来源生物 organism	Human adenovirus 37
NCBI Class编号 ncbi_taxonomy_id	52275
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	N-acetyl-alpha-neuraminic acid
Molecular weight formula_weight	309.3 kDa
Source method src_method	man
Copy count entity_count	6

Entity 3 Entity 3 non-polymer

Description description	ZINC ION
Molecular weight formula_weight	65.4 kDa
Source method src_method	syn
Copy count entity_count	14

Entity 4 Entity 4 non-polymer

Description description	ACETATE ION
Molecular weight formula_weight	59.0 kDa
Source method src_method	syn
Copy count entity_count	9

Entity 5 Entity 5 non-polymer

Description description	1,2-ETHANEDIOL
Molecular weight formula_weight	62.1 kDa
Source method src_method	syn
Copy count entity_count	13

Entity 6 Entity 6 non-polymer

Description description	CHLORIDE ION
Molecular weight formula_weight	35.5 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 7 Entity 7 non-polymer

Description description	2,2',2''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]triethanol
Molecular weight formula_weight	392.4 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 8 Entity 8 non-polymer

Description description	MAGNESIUM ION
Molecular weight formula_weight	24.3 kDa
Source method src_method	syn
Copy count entity_count	6

Entity 9 Entity 9 non-polymer

Description description	GLYCEROL
Molecular weight formula_weight	92.1 kDa
Source method src_method	syn
Copy count entity_count	3

Entity 10 Entity 10 non-polymer

Description description	CALCIUM ION
Molecular weight formula_weight	40.1 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 11 Entity 11 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	822

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7. Fold Classification (SCOP + CATH) 12 domains

SCOP 2.08 (6 domains)

Domain ID domain_id	d4k6ta_
Class class	b — All beta proteins
Fold Fold fold	b.21 — Virus attachment protein globular domain
Superfamily Superfamily superfamily	b.21.1 — Virus attachment protein globular domain
Family Family family	b.21.1.1 — Adenovirus fiber protein 'knob' domain

Domain ID domain_id	d4k6tb_
Class class	b — All beta proteins
Fold Fold fold	b.21 — Virus attachment protein globular domain
Superfamily Superfamily superfamily	b.21.1 — Virus attachment protein globular domain
Family Family family	b.21.1.1 — Adenovirus fiber protein 'knob' domain

Domain ID domain_id	d4k6tc_
Class class	b — All beta proteins
Fold Fold fold	b.21 — Virus attachment protein globular domain
Superfamily Superfamily superfamily	b.21.1 — Virus attachment protein globular domain
Family Family family	b.21.1.1 — Adenovirus fiber protein 'knob' domain

Domain ID domain_id	d4k6te_
Class class	b — All beta proteins
Fold Fold fold	b.21 — Virus attachment protein globular domain
Superfamily Superfamily superfamily	b.21.1 — Virus attachment protein globular domain
Family Family family	b.21.1.1 — Adenovirus fiber protein 'knob' domain

Domain ID domain_id	d4k6tf_
Class class	b — All beta proteins
Fold Fold fold	b.21 — Virus attachment protein globular domain
Superfamily Superfamily superfamily	b.21.1 — Virus attachment protein globular domain
Family Family family	b.21.1.1 — Adenovirus fiber protein 'knob' domain

Domain ID domain_id	d4k6tg_
Class class	b — All beta proteins
Fold Fold fold	b.21 — Virus attachment protein globular domain
Superfamily Superfamily superfamily	b.21.1 — Virus attachment protein globular domain
Family Family family	b.21.1.1 — Adenovirus fiber protein 'knob' domain

CATH v4.4 (6 domains)

Domain ID domain_id	4k6tA00
Class class	2 — Mainly Beta
Architecture architecture	60 — Sandwich
Topology topology	90 — Adenovirus Type 5 Fiber Protein (Receptor Binding Domain)
Homologous superfamily homologous superfamily	10 — Adenovirus pIV-related, attachment domain

Domain ID domain_id	4k6tB00
Class class	2 — Mainly Beta
Architecture architecture	60 — Sandwich
Topology topology	90 — Adenovirus Type 5 Fiber Protein (Receptor Binding Domain)
Homologous superfamily homologous superfamily	10 — Adenovirus pIV-related, attachment domain

Domain ID domain_id	4k6tC00
Class class	2 — Mainly Beta
Architecture architecture	60 — Sandwich
Topology topology	90 — Adenovirus Type 5 Fiber Protein (Receptor Binding Domain)
Homologous superfamily homologous superfamily	10 — Adenovirus pIV-related, attachment domain

Domain ID domain_id	4k6tE00
Class class	2 — Mainly Beta
Architecture architecture	60 — Sandwich
Topology topology	90 — Adenovirus Type 5 Fiber Protein (Receptor Binding Domain)
Homologous superfamily homologous superfamily	10 — Adenovirus pIV-related, attachment domain

Domain ID domain_id	4k6tF00
Class class	2 — Mainly Beta
Architecture architecture	60 — Sandwich
Topology topology	90 — Adenovirus Type 5 Fiber Protein (Receptor Binding Domain)
Homologous superfamily homologous superfamily	10 — Adenovirus pIV-related, attachment domain

Domain ID domain_id	4k6tG00
Class class	2 — Mainly Beta
Architecture architecture	60 — Sandwich
Topology topology	90 — Adenovirus Type 5 Fiber Protein (Receptor Binding Domain)
Homologous superfamily homologous superfamily	10 — Adenovirus pIV-related, attachment domain

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8. Citations (1)

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Unit-cell length a length_a	74.940 Å
Unit-cell length b length_b	67.180 Å
Unit-cell length c length_c	121.430 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	96.81 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	12

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

Resolution resolution	2.000 Å
Low-resolution limit resolution_low	37.260 Å
R factor r_factor	0.1607
R_work r_work	0.1599
R_free r_free	0.1996

fit	/app/data/saxs_computation/k6/4k6t/4k6t.fit
pddf	/app/data/pr_computation/k6/4k6t/4k6t.pr.out
profile	/app/data/saxs_computation/k6/4k6t/4k6t.dat