1ahj

NITRILE HYDRATASE

Method: X-RAY DIFFRACTION

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

NITRILE HYDRATASE (SUBUNIT ALPHA)

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	NITRILE HYDRATASE (SUBUNIT BETA) × 1 （P13449） FE (III) ION × 1	Consistent with protein count
2	Protein heterocomplex	Heteromer	Protein 2	NITRILE HYDRATASE (SUBUNIT BETA) × 1 （P13449） FE (III) ION × 1	Consistent with protein count
3	Protein heterocomplex	Heteromer	Protein 2	NITRILE HYDRATASE (SUBUNIT BETA) × 1 （P13449） FE (III) ION × 1	Consistent with protein count
4	Protein heterocomplex	Heteromer	Protein 2	NITRILE HYDRATASE (SUBUNIT BETA) × 1 （P13449） FE (III) ION × 1	Consistent with protein count
5	Protein heterocomplex	Heteromer	Protein 4	NITRILE HYDRATASE (SUBUNIT BETA) × 2 （P13449） FE (III) ION × 2	Consistent with protein count
6	Protein heterocomplex	Heteromer	Protein 4	NITRILE HYDRATASE (SUBUNIT BETA) × 2 （P13449） FE (III) ION × 2	Consistent with protein count

Other States of the Same Protein in the Database

View Construct and Data Evidence

UniProt name	NHAA_RHOER
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 2–207； UniProt 1–206 Author chain C； PDBConstruct 2–207； UniProt 1–206 Author chain E； PDBConstruct 2–207； UniProt 1–206 Author chain G； PDBConstruct 2–207； UniProt 1–206

NITRILE HYDRATASE (SUBUNIT BETA)

OrganismNot specified

UniProt P13449

State in the Current Structure

Assembly	Physical composition	Protein state	Molecular copy count	Associated components	Data consistency
1	Protein heterocomplex	Heteromer	Protein 2	NITRILE HYDRATASE (SUBUNIT ALPHA) × 1 （P13448） FE (III) ION × 1	Consistent with protein count
2	Protein heterocomplex	Heteromer	Protein 2	NITRILE HYDRATASE (SUBUNIT ALPHA) × 1 （P13448） FE (III) ION × 1	Consistent with protein count
3	Protein heterocomplex	Heteromer	Protein 2	NITRILE HYDRATASE (SUBUNIT ALPHA) × 1 （P13448） FE (III) ION × 1	Consistent with protein count
4	Protein heterocomplex	Heteromer	Protein 2	NITRILE HYDRATASE (SUBUNIT ALPHA) × 1 （P13448） FE (III) ION × 1	Consistent with protein count
5	Protein heterocomplex	Heteromer	Protein 4	NITRILE HYDRATASE (SUBUNIT ALPHA) × 2 （P13448） FE (III) ION × 2	Consistent with protein count
6	Protein heterocomplex	Heteromer	Protein 4	NITRILE HYDRATASE (SUBUNIT ALPHA) × 2 （P13448） FE (III) ION × 2	Consistent with protein count

Other States of the Same Protein in the Database

View Construct and Data Evidence

UniProt name	NHAB_RHOER
Isoform	—
PDB entities	2
Chains and sequence ranges	Author chain B； PDBConstruct 1–212； UniProt 1–212 Author chain D； PDBConstruct 1–212； UniProt 1–212 Author chain F； PDBConstruct 1–212； UniProt 1–212 Author chain H； PDBConstruct 1–212； UniProt 1–212

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	1ahj
Deposition date deposition_date	1997-04-05
Structure title title	NITRILE HYDRATASE
Keywords keywords	NITRILE HYDRATASE, IRON CENTER, NON-HEME IRON, LYASE; LYASE
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.

1ahj__assembly_4__model_1

Assembly 4 · Model 1 · CRYSOL 4.1.3-1-20251215 (887e7ef)

Download this curve (.dat)

1ahj__assembly_4__model_1 | I(q)

100 plotted points; both axes use logarithmic scales.

1ahj__assembly_4__model_1 | P(r) · Pending

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

Rg（Guinier）	22.43 Å
Rg (electron density)	21.22 Å
Total Rg	22.09 Å
Atom count	3208
Residues	410
Excluded volume	56773 Å³
Maximum q	0.500 Å⁻¹

Assembly	Model	Structure unit	Oligomeric description	Status	CRYSOL	Actions
1	1	`1ahj__assembly_1__model_1`	dimeric （2）	Success	4.1.3-1-20251215 (887e7ef)	View Download
2	1	`1ahj__assembly_2__model_1`	dimeric （2）	Success	4.1.3-1-20251215 (887e7ef)	View Download
3	1	`1ahj__assembly_3__model_1`	dimeric （2）	Success	4.1.3-1-20251215 (887e7ef)	View Download
4	1	`1ahj__assembly_4__model_1`	dimeric （2）	Success	4.1.3-1-20251215 (887e7ef)	View Download
5	1	`1ahj__assembly_5__model_1`	tetrameric （4）	Success	4.1.3-1-20251215 (887e7ef)	View Download
6	1	`1ahj__assembly_6__model_1`	tetrameric （4）	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 (3)

Entity 1 Entity 1 polymer

Description description	NITRILE HYDRATASE (SUBUNIT ALPHA)
Molecular weight formula_weight	22991.0 kDa
EC 编号 ec_number	4.2.1.84
Source method src_method	nat
Copy count entity_count	4

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,C,E,G
Atom count atom_count	12832

MSVTIDHTTENAAPAQAAVSDRAWALFRALDGKGLVPDGYVEGWKKTFEEDFSPRRGAELVARAWTDPEFRQLLLTDGTAAVAQYGYLGPQGEYIVAVEDTPTLKNVIVCSLCSCTAWPILGLPPTWYKSFEYRARVVREPRKVLSEMGTEIASDIEIRVYDTTAETRYMVLPQRPAGTEGWSQEQLQEIVTKDCLIGVAIPQVPTV

Entity 2 Entity 2 polymer

Description description	NITRILE HYDRATASE (SUBUNIT BETA)
Molecular weight formula_weight	23515.3 kDa
EC 编号 ec_number	4.2.1.84
Source method src_method	nat
Copy count entity_count	4

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	B,D,F,H

MDGVHDLAGVQGFGKVPHTVDADIGPTFHAEWEHLPYSLMFAGVAELGAFSVDEVRYVVERMEPRHYMMTPYYERYVIGVATLMVEKGILTQDELESLAGGPFPLSRPSESEGRPAPVETTTFEVGQRVRVRDEYVPGHIRMPAYCRGRVGTISHRTTEKWPFPDAIGHGRNDAGEEPTYHVKFAAEELFGSDTDGGSVVVDLFEGYLEPAA

Entity 3 Entity 3 non-polymer

Description description	FE (III) ION
Molecular weight formula_weight	55.8 kDa
Source method src_method	syn
Copy count entity_count	4

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6. Fold Classification (SCOP + CATH) 20 domains

SCOP 2.08 (8 domains)

Domain ID domain_id	d1ahja_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.149 — Nitrile hydratase alpha chain
Superfamily Superfamily superfamily	d.149.1 — Nitrile hydratase alpha chain
Family Family family	d.149.1.1 — Nitrile hydratase alpha chain

Domain ID domain_id	d1ahjb_
Class class	b — All beta proteins
Fold Fold fold	b.34 — SH3-like barrel
Superfamily Superfamily superfamily	b.34.4 — Electron transport accessory proteins
Family Family family	b.34.4.4 — Nitrile hydratase beta chain

Domain ID domain_id	d1ahjc_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.149 — Nitrile hydratase alpha chain
Superfamily Superfamily superfamily	d.149.1 — Nitrile hydratase alpha chain
Family Family family	d.149.1.1 — Nitrile hydratase alpha chain

Domain ID domain_id	d1ahjd_
Class class	b — All beta proteins
Fold Fold fold	b.34 — SH3-like barrel
Superfamily Superfamily superfamily	b.34.4 — Electron transport accessory proteins
Family Family family	b.34.4.4 — Nitrile hydratase beta chain

Domain ID domain_id	d1ahje_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.149 — Nitrile hydratase alpha chain
Superfamily Superfamily superfamily	d.149.1 — Nitrile hydratase alpha chain
Family Family family	d.149.1.1 — Nitrile hydratase alpha chain

Domain ID domain_id	d1ahjf_
Class class	b — All beta proteins
Fold Fold fold	b.34 — SH3-like barrel
Superfamily Superfamily superfamily	b.34.4 — Electron transport accessory proteins
Family Family family	b.34.4.4 — Nitrile hydratase beta chain

Domain ID domain_id	d1ahjg_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.149 — Nitrile hydratase alpha chain
Superfamily Superfamily superfamily	d.149.1 — Nitrile hydratase alpha chain
Family Family family	d.149.1.1 — Nitrile hydratase alpha chain

Domain ID domain_id	d1ahjh_
Class class	b — All beta proteins
Fold Fold fold	b.34 — SH3-like barrel
Superfamily Superfamily superfamily	b.34.4 — Electron transport accessory proteins
Family Family family	b.34.4.4 — Nitrile hydratase beta chain

CATH v4.4 (12 domains)

Domain ID domain_id	1ahjA00
Class class	3 — Alpha Beta
Architecture architecture	90 — Alpha-Beta Complex
Topology topology	330 — Nitrile Hydratase; Chain A
Homologous superfamily homologous superfamily	10 — Nitrile hydratase alpha /Thiocyanate hydrolase gamma

Domain ID domain_id	1ahjB01
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	472 — Cyclin A; domain 1
Homologous superfamily homologous superfamily	20 — Nitrile hydratase, beta subunit

Domain ID domain_id	1ahjB02
Class class	2 — Mainly Beta
Architecture architecture	30 — Roll
Topology topology	30 — SH3 type barrels.
Homologous superfamily homologous superfamily	50 —

Domain ID domain_id	1ahjC00
Class class	3 — Alpha Beta
Architecture architecture	90 — Alpha-Beta Complex
Topology topology	330 — Nitrile Hydratase; Chain A
Homologous superfamily homologous superfamily	10 — Nitrile hydratase alpha /Thiocyanate hydrolase gamma

Domain ID domain_id	1ahjD01
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	472 — Cyclin A; domain 1
Homologous superfamily homologous superfamily	20 — Nitrile hydratase, beta subunit

Domain ID domain_id	1ahjD02
Class class	2 — Mainly Beta
Architecture architecture	30 — Roll
Topology topology	30 — SH3 type barrels.
Homologous superfamily homologous superfamily	50 —

Domain ID domain_id	1ahjE00
Class class	3 — Alpha Beta
Architecture architecture	90 — Alpha-Beta Complex
Topology topology	330 — Nitrile Hydratase; Chain A
Homologous superfamily homologous superfamily	10 — Nitrile hydratase alpha /Thiocyanate hydrolase gamma

Domain ID domain_id	1ahjF01
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	472 — Cyclin A; domain 1
Homologous superfamily homologous superfamily	20 — Nitrile hydratase, beta subunit

Domain ID domain_id	1ahjF02
Class class	2 — Mainly Beta
Architecture architecture	30 — Roll
Topology topology	30 — SH3 type barrels.
Homologous superfamily homologous superfamily	50 —

Domain ID domain_id	1ahjG00
Class class	3 — Alpha Beta
Architecture architecture	90 — Alpha-Beta Complex
Topology topology	330 — Nitrile Hydratase; Chain A
Homologous superfamily homologous superfamily	10 — Nitrile hydratase alpha /Thiocyanate hydrolase gamma

Domain ID domain_id	1ahjH01
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	472 — Cyclin A; domain 1
Homologous superfamily homologous superfamily	20 — Nitrile hydratase, beta subunit

Domain ID domain_id	1ahjH02
Class class	2 — Mainly Beta
Architecture architecture	30 — Roll
Topology topology	30 — SH3 type barrels.
Homologous superfamily homologous superfamily	50 —

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Unit-cell length a length_a	88.854 Å
Unit-cell length b length_b	144.239 Å
Unit-cell length c length_c	159.876 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	16

Space group space_group	P 21 21 21
Space-group number int_tables_number	19
Crystal system crystal_system	—

Resolution resolution	2.650 Å
Low-resolution limit resolution_low	7.500 Å
R factor r_factor	0.2640
R_work r_work	0.2640
R_free r_free	0.2890

NITRILE HYDRATASE

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

NITRILE HYDRATASE (SUBUNIT ALPHA)

State in the Current Structure

Other States of the Same Protein in the Database

NITRILE HYDRATASE (SUBUNIT BETA)

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

1ahj__assembly_4__model_1

1ahj__assembly_4__model_1 | I(q)

1ahj__assembly_4__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 (3)

Entity 1 Entity 1 polymer

Polymer Polymer

Entity 2 Entity 2 polymer

Polymer Polymer

Entity 3 Entity 3 non-polymer

6. Fold Classification (SCOP + CATH) 20 domains

SCOP 2.08 (8 domains)

CATH v4.4 (12 domains)

7. Citations (1)

NITRILE HYDRATASE

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

NITRILE HYDRATASE (SUBUNIT ALPHA)

State in the Current Structure

Other States of the Same Protein in the Database

Monomer

Homodimer

Homotetramer

Other homooligomers

Heteromeric or nucleic-acid complex

NITRILE HYDRATASE (SUBUNIT BETA)

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

1ahj__assembly_4__model_1

1ahj__assembly_4__model_1 | I(q)

1ahj__assembly_4__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 (3)

Entity 1 Entity 1 polymer

Polymer Polymer

Entity 2 Entity 2 polymer

Polymer Polymer

Entity 3 Entity 3 non-polymer

6. Fold Classification (SCOP + CATH) 20 domains

SCOP 2.08 (8 domains)

CATH v4.4 (12 domains)

7. Citations (1)