SAXSdb — 1qk2

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

CELLOBIOHYDROLASE CEL6A (FORMERLY CALLED CBH II)

TRICHODERMA REESEI

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Other combination Monomer Protein × 1 其他Polymer 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 109–471	Fragment：CATALYTIC DOMAIN, RESIDUES 85-447	alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-4-thio-beta-D-glucopyranose-(1-4)-methyl beta-D-glucopyranoside × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MAN alpha-D-mannopyranose × 7	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 6；20% PEG6000, 20MM MES BUFFER PH6.0, 10MM COCL2., pH 6.00	Resolution 2.00 Å R-free 0.222
2	Other combination Monomer Protein × 1 其他Polymer 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 109–471	Fragment：CATALYTIC DOMAIN, RESIDUES 85-447	alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-4-thio-beta-D-glucopyranose-(1-4)-methyl beta-D-glucopyranoside × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MAN alpha-D-mannopyranose × 7	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 6；20% PEG6000, 20MM MES BUFFER PH6.0, 10MM COCL2., pH 6.00	Resolution 2.00 Å R-free 0.222

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 1QK2	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1CB2 CELLOBIOHYDROLASE II, CATALYTIC DOMAIN, MUTANT Y169F Deposited 1995-11-25	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 107–471（365 aa） Fragment：CATALYTIC	Mutation：Y169F	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MAN alpha-D-mannopyranose × 7	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å R-free 0.232
1CB2 CELLOBIOHYDROLASE II, CATALYTIC DOMAIN, MUTANT Y169F Deposited 1995-11-25	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 107–471（365 aa） Fragment：CATALYTIC	Mutation：Y169F	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MAN alpha-D-mannopyranose × 7	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å R-free 0.232
1HGW CEL6A D175A mutant Deposited 2000-12-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 107–471（365 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 83-447	Mutation：YES	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MAN alpha-D-mannopyranose × 7 CO COBALT (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；20% PEG6000, 20MM MES BUFFER PH 10MM COCL2.	Resolution 2.10 Å R-free 0.225
1HGW CEL6A D175A mutant Deposited 2000-12-15	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 107–471（365 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 83-447	Mutation：YES	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MAN alpha-D-mannopyranose × 7	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；20% PEG6000, 20MM MES BUFFER PH 10MM COCL2.	Resolution 2.10 Å R-free 0.225
1HGY CEL6A D221A mutant Deposited 2000-12-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 107–471（365 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 83-447	Mutation：YES	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MAN alpha-D-mannopyranose × 6 BMA beta-D-mannopyranose × 1 GLC alpha-D-glucopyranose × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；20% PEG6000, 10MM MES BUFFER., pH 6.00	Resolution 2.20 Å R-free 0.258
1HGY CEL6A D221A mutant Deposited 2000-12-15	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 107–471（365 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 83-447	Mutation：YES	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MAN alpha-D-mannopyranose × 7	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；20% PEG6000, 10MM MES BUFFER., pH 6.00	Resolution 2.20 Å R-free 0.258
1QJW CEL6A (Y169F) WITH A NON-HYDROLYSABLE CELLOTETRAOSE Deposited 1999-07-06	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain A 107–471（365 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 83-447	Mutation：YES	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MAN alpha-D-mannopyranose × 7 CD CADMIUM ION × 2 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；20% PEG6000, 20MM MES BUFFER PH6.0, 10MM CDCL2., pH 6.00	Resolution 1.90 Å R-free 0.208
1QJW CEL6A (Y169F) WITH A NON-HYDROLYSABLE CELLOTETRAOSE Deposited 1999-07-06	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain B 107–471（365 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 83-447	Mutation：YES	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MAN alpha-D-mannopyranose × 7 CD CADMIUM ION × 2 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；20% PEG6000, 20MM MES BUFFER PH6.0, 10MM CDCL2., pH 6.00	Resolution 1.90 Å R-free 0.208
1QK0 CEL6A WITH A NON-HYDROLYSABLE CELLOTETRAOSE Deposited 1999-07-08	Different ligand/ion Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain A 109–471（363 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 85-447	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MAN alpha-D-mannopyranose × 7 CO COBALT (II) ION × 1 IOB 3-IODO-BENZYL ALCOHOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；20% PEG6000, 20MM MES BUFFER PH6.0, 10MM COCL2., pH 6.00	Resolution 2.10 Å R-free 0.221
1QK0 CEL6A WITH A NON-HYDROLYSABLE CELLOTETRAOSE Deposited 1999-07-08	Different ligand/ion Different structure-quality metrics	Assembly 2 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain B 109–471（363 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 85-447	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MAN alpha-D-mannopyranose × 7 CO COBALT (II) ION × 1 IOB 3-IODO-BENZYL ALCOHOL × 1 IOD IODIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；20% PEG6000, 20MM MES BUFFER PH6.0, 10MM COCL2., pH 6.00	Resolution 2.10 Å R-free 0.221
3CBH THREE-DIMENSIONAL STRUCTURE OF CELLOBIOHYDROLASE FROM TRICHODERMA REESEI Deposited 1990-08-06	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 107–471（365 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.00 Å
4AU0 Hypocrea jecorina Cel6A D221A mutant soaked with 6-chloro-4- methylumbelliferyl-beta-cellobioside Deposited 2012-05-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain A 109–471（363 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 109-471	Mutation：YES	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MAN alpha-D-mannopyranose × 8 XZZ 6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；20% PEG5000 MONOMETHYL ETHER, 20MM NA -MES BUFFER PH6.0	Resolution 1.70 Å R-free 0.235
4AU0 Hypocrea jecorina Cel6A D221A mutant soaked with 6-chloro-4- methylumbelliferyl-beta-cellobioside Deposited 2012-05-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain B 109–471（363 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 109-471	Mutation：YES	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MAN alpha-D-mannopyranose × 7 XZZ 6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one × 1 BGC beta-D-glucopyranose × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；20% PEG5000 MONOMETHYL ETHER, 20MM NA -MES BUFFER PH6.0	Resolution 1.70 Å R-free 0.235
4AX6 HYPOCREA JECORINA CEL6A D221A MUTANT SOAKED WITH 6-CHLORO-4- PHENYLUMBELLIFERYL-BETA-CELLOBIOSIDE Deposited 2012-06-10	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain A 109–471（363 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 109-471	Mutation：YES	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MAN alpha-D-mannopyranose × 7 UWU 6-chloranyl-7-oxidanyl-4-phenyl-chromen-2-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；20% PEG 5000 MONOMETHYL ETHER (FLUKA) AND 20 MM SODIUM MES BUFFER, PH 6.0	Resolution 2.30 Å R-free 0.254
4AX6 HYPOCREA JECORINA CEL6A D221A MUTANT SOAKED WITH 6-CHLORO-4- PHENYLUMBELLIFERYL-BETA-CELLOBIOSIDE Deposited 2012-06-10	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain B 109–471（363 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 109-471	Mutation：YES	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MAN alpha-D-mannopyranose × 5 UWU 6-chloranyl-7-oxidanyl-4-phenyl-chromen-2-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；20% PEG 5000 MONOMETHYL ETHER (FLUKA) AND 20 MM SODIUM MES BUFFER, PH 6.0	Resolution 2.30 Å R-free 0.254
4AX7 Hypocrea jecorina Cel6A D221A mutant soaked with 4-Methylumbelliferyl- beta-D-cellobioside Deposited 2012-06-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain A 109–471（363 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 109-471	Mutation：YES	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MAN alpha-D-mannopyranose × 7 4MU 7-hydroxy-4-methyl-2H-chromen-2-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；20% PEG 5000 MONOMETHYL ETHER (FLUKA) AND 20 MM SODIUM MES BUFFER, PH 6.0	Resolution 1.70 Å R-free 0.221
4AX7 Hypocrea jecorina Cel6A D221A mutant soaked with 4-Methylumbelliferyl- beta-D-cellobioside Deposited 2012-06-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain B 109–471（363 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 109-471	Mutation：YES	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MAN alpha-D-mannopyranose × 7 4MU 7-hydroxy-4-methyl-2H-chromen-2-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；20% PEG 5000 MONOMETHYL ETHER (FLUKA) AND 20 MM SODIUM MES BUFFER, PH 6.0	Resolution 1.70 Å R-free 0.221
4AX7 Hypocrea jecorina Cel6A D221A mutant soaked with 4-Methylumbelliferyl- beta-D-cellobioside Deposited 2012-06-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain C 109–471（363 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 109-471	Mutation：YES	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MAN alpha-D-mannopyranose × 6 4MU 7-hydroxy-4-methyl-2H-chromen-2-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；20% PEG 5000 MONOMETHYL ETHER (FLUKA) AND 20 MM SODIUM MES BUFFER, PH 6.0	Resolution 1.70 Å R-free 0.221
4AX7 Hypocrea jecorina Cel6A D221A mutant soaked with 4-Methylumbelliferyl- beta-D-cellobioside Deposited 2012-06-11	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Other combination Monomer；Protein × 1 PDB declaration: monomeric	Chain D 109–471（363 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 109-471	Mutation：YES	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 MAN alpha-D-mannopyranose × 7 4MU 7-hydroxy-4-methyl-2H-chromen-2-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；20% PEG 5000 MONOMETHYL ETHER (FLUKA) AND 20 MM SODIUM MES BUFFER, PH 6.0	Resolution 1.70 Å R-free 0.221
4I5R Crystal structure of a fungal chimeric cellobiohydrolase Cel6A Deposited 2012-11-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 158–331（174 aa） Chain A 425–471（47 aa）	Not recorded	PGE TRIETHYLENE GLYCOL × 1 PG4 TETRAETHYLENE GLYCOL × 1 EDO 1,2-ETHANEDIOL × 5 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.75；pH 5.75, VAPOR DIFFUSION, SITTING DROP	Resolution 1.50 Å R-free 0.181
4I5U Crystal structure of a fungal chimeric cellobiohydrolase Cel6A Deposited 2012-11-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 158–331（174 aa） Chain A 425–471（47 aa）	Not recorded	ACT ACETATE ION × 2 EDO 1,2-ETHANEDIOL × 10 PG4 TETRAETHYLENE GLYCOL × 1 PGE TRIETHYLENE GLYCOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；pH 6.0, VAPOR DIFFUSION, SITTING DROP	Resolution 1.22 Å R-free 0.158

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

View Construct and Data Evidence

UniProt name	GUX2_TRIRE
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–363； UniProt 109–471 Author chain B； PDBConstruct 1–363； UniProt 109–471

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.

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	1qk2
Deposition date deposition_date	1999-07-09
Structure title title	WILD TYPE CEL6A WITH A NON-HYDROLYSABLE CELLOTETRAOSE
Keywords keywords	HYDROLASE, GLYCOSIDASE, GLYCOPROTEIN; HYDROLASE
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	38.53 Å
Radius of gyration Rg (electron density) rg_electron	38.39 Å
Forward intensity I(0) i0	103519000.00
Molecular weight molecular_weight	82259.0 kDa
Excluded volume excluded_volume	102350 Å³
Envelope volume envelope_volume	130850 Å³
Hydration-shell volume shell_volume	27569 Å³
Envelope diameter envelope_diameter	123.1 Å
Shell Rg shell_rg	46.06 Å
Envelope Rg envelope_rg	37.36 Å
Shape Rg shape_rg	38.37 Å
Total Rg total_rg	38.87 Å
Total atoms total_atoms	5796
Residues n_residues	726
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	124.3 Å
Rg (real space) rg_real	38.87 Å
Rg uncertainty (real space) rg_real_error	1.09 Å
I(0) (real space) i0_real	1.0350e+08
I(0) uncertainty (real space) i0_real_error	1.5600e+06
Rg (reciprocal space) rg_reciprocal	38.68 Å
I(0) (reciprocal space) i0_reciprocal	103500000.0000
Solution quality estimate total_estimate	0.6632
Solution quality rating solution_quality	REASONABLE a REASONABLE solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	27.3 Å
Skewness Skewness skewness	0.226
Kurtosis Kurtosis kurtosis	-1.191
Angular range angular_range	— – 0.2050 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	50950000.0000
Real-space data points n_real_points	42
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.088; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.421; Smooth: 0.933

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (5)

Entity 1 Entity 1 polymer

Description description	CELLOBIOHYDROLASE CEL6A (FORMERLY CALLED CBH II)
Molecular weight formula_weight	38911.2 kDa
EC 编号 ec_number	3.2.1.91
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	6341

TATYSGNPFVGVTPWANAYYASEVSSLAIPSLTGAMATAAAAVAKVPSFMWLDTLDKTPLMEQTLADIRTANKNGGNYAGQFVVYDLPDRDCAALASNGEYSIADGGVAKYKNYIDTIRQIVVEYSDIRTLLVIEPDSLANLVTNLGTPKCANAQSAYLECINYAVTQLNLPNVAMYLDAGHAGWLGWPANQDPAAQLFANVYKNASSPRALRGLATNVANYNGWNITSPPSYTQGNAVYNEKLYIHAIGPLLANHGWSNAFFITDQGRSGKQPTGQQQWGDWCNVIGTGFGIRPSANTGDSLLDSFVWVKPGGECDGTSDSSAPRFDSHCALPDALQPAPQAGAWFQAYFVQLLTNANPSFL

来源 Source

来源生物 organism	TRICHODERMA REESEI
NCBI Class编号 ncbi_taxonomy_id	51453
宿主生物 host_organism	TRICHODERMA REESEI

Entity 2 Entity 2 branched

Description description	alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-4-thio-beta-D-glucopyranose-(1-4)-methyl beta-D-glucopyranoside
Molecular weight formula_weight	696.7 kDa
Source method src_method	man
Copy count entity_count	2

Entity 3 Entity 3 non-polymer

Description description	2-acetamido-2-deoxy-beta-D-glucopyranose
Molecular weight formula_weight	221.2 kDa
Source method src_method	man
Copy count entity_count	4

Entity 4 Entity 4 non-polymer

Description description	alpha-D-mannopyranose
Molecular weight formula_weight	180.2 kDa
Source method src_method	man
Copy count entity_count	14

Entity 5 Entity 5 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	545

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d1qk2a_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.6 — 7-stranded beta/alpha barrel
Superfamily Superfamily superfamily	c.6.1 — Glycosyl hydrolases family 6, cellulases
Family Family family	c.6.1.1 — Glycosyl hydrolases family 6, cellulases

Domain ID domain_id	d1qk2b_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.6 — 7-stranded beta/alpha barrel
Superfamily Superfamily superfamily	c.6.1 — Glycosyl hydrolases family 6, cellulases
Family Family family	c.6.1.1 — Glycosyl hydrolases family 6, cellulases

CATH v4.4 (2 domains)

Domain ID domain_id	1qk2A00
Class class	3 — Alpha Beta
Architecture architecture	20 — Alpha-Beta Barrel
Topology topology	20 — TIM Barrel
Homologous superfamily homologous superfamily	40 — 1, 4-beta cellobiohydrolase

Domain ID domain_id	1qk2B00
Class class	3 — Alpha Beta
Architecture architecture	20 — Alpha-Beta Barrel
Topology topology	20 — TIM Barrel
Homologous superfamily homologous superfamily	40 — 1, 4-beta cellobiohydrolase

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8. Citations (2)

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Unit-cell length a length_a	48.830 Å
Unit-cell length b length_b	74.700 Å
Unit-cell length c length_c	91.840 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	104.12 °
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	2.000 Å
Low-resolution limit resolution_low	20.000 Å
R factor r_factor	0.1890
R_work r_work	0.1890
R_free r_free	0.2220

fit	/app/data/saxs_computation/qk/1qk2/1qk2.fit
pddf	/app/data/pr_computation/qk/1qk2/1qk2.pr.out
profile	/app/data/saxs_computation/qk/1qk2/1qk2.dat

WILD TYPE CEL6A WITH A NON-HYDROLYSABLE CELLOTETRAOSE

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

CELLOBIOHYDROLASE CEL6A (FORMERLY CALLED CBH II)

State in the Current Structure

Other States of the Same Protein in the Database

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

2. Structure Basics 2. Structure Basics

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

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

5. Crystallography and Experiment 5. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction