SAXSdb — 4qae

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

Hepcidin

OrganismNot specified

State in the Current Structure

Assembly	Physical composition	Protein state	Molecular copy count	Associated components	Data consistency
1	Protein heterocomplex	Heteromer	Protein 2	Neutrophil gelatinase-associated lipocalin × 1 （P80188） CHLORIDE ION × 1 (4S)-2-METHYL-2,4-PENTANEDIOL × 1 water × 2	Consistent with protein count
2	Protein heterocomplex	Heteromer	Protein 2	Neutrophil gelatinase-associated lipocalin × 1 （P80188） CHLORIDE ION × 1 (4S)-2-METHYL-2,4-PENTANEDIOL × 1 water × 2	Consistent with protein count
3	Protein heterocomplex	Heteromer	Protein 2	Neutrophil gelatinase-associated lipocalin × 1 （P80188） water × 2	Consistent with protein count
4	Protein heterocomplex	Heteromer	Protein 2	Neutrophil gelatinase-associated lipocalin × 1 （P80188） CHLORIDE ION × 2 (4S)-2-METHYL-2,4-PENTANEDIOL × 1 water × 2	Consistent with protein count
5	Protein heterocomplex	Heteromer	Protein 2	Neutrophil gelatinase-associated lipocalin × 1 （P80188） (4S)-2-METHYL-2,4-PENTANEDIOL × 2 water × 2	Consistent with protein count
6	Protein heterocomplex	Heteromer	Protein 2	Neutrophil gelatinase-associated lipocalin × 1 （P80188） CHLORIDE ION × 1 (4S)-2-METHYL-2,4-PENTANEDIOL × 3 water × 2	Consistent with protein count

Other States of the Same Protein in the Database

View Construct and Data Evidence

UniProt name	HEPC_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain P； PDBConstruct 1–25； UniProt 60–84 Author chain Q； PDBConstruct 1–25； UniProt 60–84 Author chain R； PDBConstruct 1–25； UniProt 60–84 Author chain S； PDBConstruct 1–25； UniProt 60–84 Author chain T； PDBConstruct 1–25； UniProt 60–84 Author chain U； PDBConstruct 1–25； UniProt 60–84

Neutrophil gelatinase-associated lipocalin

Homo sapiens

UniProt P80188

State in the Current Structure

Assembly	Physical composition	Protein state	Molecular copy count	Associated components	Data consistency
1	Protein heterocomplex	Heteromer	Protein 2	Hepcidin × 1 （P81172） CHLORIDE ION × 1 (4S)-2-METHYL-2,4-PENTANEDIOL × 1 water × 2	Consistent with protein count
2	Protein heterocomplex	Heteromer	Protein 2	Hepcidin × 1 （P81172） CHLORIDE ION × 1 (4S)-2-METHYL-2,4-PENTANEDIOL × 1 water × 2	Consistent with protein count
3	Protein heterocomplex	Heteromer	Protein 2	Hepcidin × 1 （P81172） water × 2	Consistent with protein count
4	Protein heterocomplex	Heteromer	Protein 2	Hepcidin × 1 （P81172） CHLORIDE ION × 2 (4S)-2-METHYL-2,4-PENTANEDIOL × 1 water × 2	Consistent with protein count
5	Protein heterocomplex	Heteromer	Protein 2	Hepcidin × 1 （P81172） (4S)-2-METHYL-2,4-PENTANEDIOL × 2 water × 2	Consistent with protein count
6	Protein heterocomplex	Heteromer	Protein 2	Hepcidin × 1 （P81172） CHLORIDE ION × 1 (4S)-2-METHYL-2,4-PENTANEDIOL × 3 water × 2	Consistent with protein count

Other States of the Same Protein in the Database

View Construct and Data Evidence

UniProt name	NGAL_HUMAN
Isoform	—
PDB entities	2
Chains and sequence ranges	Author chain A； PDBConstruct 1–178； UniProt 21–198 Author chain B； PDBConstruct 1–178； UniProt 21–198 Author chain C； PDBConstruct 1–178； UniProt 21–198 Author chain D； PDBConstruct 1–178； UniProt 21–198 Author chain E； PDBConstruct 1–178； UniProt 21–198 Author chain F； PDBConstruct 1–178； UniProt 21–198

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	4qae
Deposition date deposition_date	2014-05-04
Structure title title	Crystal structure of an engineered lipocalin (Anticalin) in complex with human hepcidin
Keywords keywords	beta-barrel, engineered lipocalin, binding protein, protein-peptide complex, TRANSPORT PROTEIN-SIGNALING PROTEIN complex; TRANSPORT PROTEIN/SIGNALING PROTEIN
Experimental Method method	X-RAY DIFFRACTION

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3. Official assembly/model SAXS Official SAXS Profiles

This page reads only the latest assembly calculations. Every curve maps to an explicit PDB entry, official biological assembly and coordinate model.

4qae__assembly_1__model_1

Assembly 1 · Model 1 · CRYSOL 4.1.3-1-20251215 (887e7ef)

Download this curve (.dat)

4qae__assembly_1__model_1 | I(q)

100 plotted points; both axes use logarithmic scales.

4qae__assembly_1__model_1 | P(r) · Pending

P(r) will be calculated and displayed separately for the same assembly/model.

Rg（Guinier）	17.58 Å
Rg (electron density)	16.10 Å
Total Rg	17.28 Å
Atom count	1587
Residues	197
Excluded volume	28468 Å³
Maximum q	0.500 Å⁻¹

Assembly	Model	Structure unit	Oligomeric description	Status	CRYSOL	Actions
1	1	`4qae__assembly_1__model_1`	dimeric （2）	Success	4.1.3-1-20251215 (887e7ef)	View Download
2	1	`4qae__assembly_2__model_1`	dimeric （2）	Success	4.1.3-1-20251215 (887e7ef)	View Download
3	1	`4qae__assembly_3__model_1`	dimeric （2）	Success	4.1.3-1-20251215 (887e7ef)	View Download
4	1	`4qae__assembly_4__model_1`	dimeric （2）	Success	4.1.3-1-20251215 (887e7ef)	View Download
5	1	`4qae__assembly_5__model_1`	dimeric （2）	Success	4.1.3-1-20251215 (887e7ef)	View Download
6	1	`4qae__assembly_6__model_1`	dimeric （2）	Success	4.1.3-1-20251215 (887e7ef)	View Download

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4. Crystallography and Experiment 4. Crystallography & Experiment

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5. Entities and Polymers Entities & Polymers (5)

Entity 1 Entity 1 polymer

Description description	Hepcidin
Molecular weight formula_weight	2802.5 kDa
Source method src_method	syn
Copy count entity_count	6

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	P,Q,R,S,T,U
Atom count atom_count	9938

DTHFPICIFCCGCCHRSKCGMCCKT

Entity 2 Entity 2 polymer

Description description	Neutrophil gelatinase-associated lipocalin
Molecular weight formula_weight	21497.4 kDa
Mutation mutation	;Q28H,A40E,I41V,Q49M,Y52W,K59E,S68I,L70M,F71P,R72L,K73A,K74E,D77E,W79L,I80F,R81Q,C87S,N96G,Y100G,L103R,Y106G,K125V,S127W,Y132V,K134W,I135V ;
Source method src_method	man
Copy count entity_count	6

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B,C,D,E,F

QDSTSDLIPAPPLSKVPLQQNFQDNQFHGKWYVVGLAGNEVLREDKDPMKMWATIYELEEDKSYNVTIVMPLAEKCEYLFQTFVPGSQPGEFTLGGIKSGPGRTSGLVRVVSTNYNQHAMVFFKVVWQNREVFWVTLYGRTKELTSELKENFIRFSKSLGLPENHIVFPVPIDQCIDGSAWSHPQFEK

Source Source

Source organism organism	Homo sapiens
Common name common_name	human
NCBI taxonomy ID ncbi_taxonomy_id	9606
Host organism host_organism	Escherichia coli

Entity 3 Entity 3 non-polymer

Description description	CHLORIDE ION
Molecular weight formula_weight	35.5 kDa
Source method src_method	syn
Copy count entity_count	5

Entity 4 Entity 4 non-polymer

Description description	(4S)-2-METHYL-2,4-PENTANEDIOL
Molecular weight formula_weight	118.2 kDa
Source method src_method	syn
Copy count entity_count	8

Entity 5 Entity 5 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	629

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6. Fold Classification (SCOP + CATH) 6 domains

CATH v4.4 (6 domains)

Domain ID domain_id	4qaeA00
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	128 — Lipocalin
Homologous superfamily homologous superfamily	20 — Calycin beta-barrel core domain

Domain ID domain_id	4qaeB00
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	128 — Lipocalin
Homologous superfamily homologous superfamily	20 — Calycin beta-barrel core domain

Domain ID domain_id	4qaeC00
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	128 — Lipocalin
Homologous superfamily homologous superfamily	20 — Calycin beta-barrel core domain

Domain ID domain_id	4qaeD00
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	128 — Lipocalin
Homologous superfamily homologous superfamily	20 — Calycin beta-barrel core domain

Domain ID domain_id	4qaeE00
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	128 — Lipocalin
Homologous superfamily homologous superfamily	20 — Calycin beta-barrel core domain

Domain ID domain_id	4qaeF00
Class class	2 — Mainly Beta
Architecture architecture	40 — Beta Barrel
Topology topology	128 — Lipocalin
Homologous superfamily homologous superfamily	20 — Calycin beta-barrel core domain

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Unit-cell length a length_a	126.894 Å
Unit-cell length b length_b	126.894 Å
Unit-cell length c length_c	156.707 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	120.00 °
Molecules per unit cell Z z_pdb	36

Space group space_group	P 31 2 1
Space-group number int_tables_number	152
Crystal system crystal_system	—

Resolution resolution	2.100 Å
Low-resolution limit resolution_low	33.180 Å
R factor r_factor	0.1681
R_work r_work	0.1661
R_free r_free	0.2065

Crystal structure of an engineered lipocalin (Anticalin) in complex with human hepcidin

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

Hepcidin

State in the Current Structure

Other States of the Same Protein in the Database

Neutrophil gelatinase-associated lipocalin

State in the Current Structure

Other States of the Same Protein in the Database

2. Structure Basics 2. Structure Basics

3. Official assembly/model SAXS Official SAXS Profiles

4qae__assembly_1__model_1

4qae__assembly_1__model_1 | I(q)

4qae__assembly_1__model_1 | P(r) · Pending

4. Crystallography and Experiment 4. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

5. Entities and Polymers Entities & Polymers (5)

Entity 1 Entity 1 polymer

Polymer Polymer

Entity 2 Entity 2 polymer

Polymer Polymer

Source Source

Entity 3 Entity 3 non-polymer

Entity 4 Entity 4 non-polymer

Entity 5 Entity 5 water

6. Fold Classification (SCOP + CATH) 6 domains

CATH v4.4 (6 domains)

7. Citations (1)

Crystal structure of an engineered lipocalin (Anticalin) in complex with human hepcidin

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

Hepcidin

State in the Current Structure

Other States of the Same Protein in the Database

Monomer

Homodimer

Homotetramer

Other homooligomers

Heteromeric or nucleic-acid complex

Neutrophil gelatinase-associated lipocalin

State in the Current Structure

Other States of the Same Protein in the Database

Monomer

Homodimer

Homotetramer

Other homooligomers

Heteromeric or nucleic-acid complex

2. Structure Basics 2. Structure Basics

3. Official assembly/model SAXS Official SAXS Profiles

4qae__assembly_1__model_1

4qae__assembly_1__model_1 | I(q)

4qae__assembly_1__model_1 | P(r) · Pending

4. Crystallography and Experiment 4. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

5. Entities and Polymers Entities & Polymers (5)

Entity 1 Entity 1 polymer

Polymer Polymer

Entity 2 Entity 2 polymer

Polymer Polymer

Source Source

Entity 3 Entity 3 non-polymer

Entity 4 Entity 4 non-polymer

Entity 5 Entity 5 water

6. Fold Classification (SCOP + CATH) 6 domains

CATH v4.4 (6 domains)

7. Citations (1)