Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

HSE : Summary

Code

HSE

One-letter code

S

Molecule name

L-HOMOSERINE

Systematic names

ProgramVersionName
ACDLabs 10.04 L-homoserine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-4-hydroxy-butanoic acid

Formula

C4 H9 N O3

Formal charge

0

Molecular weight

119.119 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CCO
SMILES CACTVS 3.341 N[CH](CCO)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CO)C(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](CCO)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CO)[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1

IUPAC InChI key

UKAUYVFTDYCKQA-VKHMYHEASA-N
HSE

wwPDB Information

Atom count

17 (8 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

SER

Defined at

2000-02-02

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



HSE : Atoms of Molecule

Total Number of Atoms: 17
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N NA N N N 0 1.734 0.369 0.174
2 CA C C1 S N N 0 0.278 0.519 0.296
3 C C C2 N N N 0 -0.174 -0.032 1.623
4 C3 C C3 N N N 0 -0.41 -0.246 -0.835
5 O O O1 N N N 0 0.434 -0.939 2.139
6 OXT O O2 N N Y 0 -1.252 0.484 2.233
7 C4 C C4 N N N 0 0.048 0.314 -2.183
8 O3 O O3 N N N 0 -0.594 -0.4 -3.24
9 H H HN1 N N N 0 1.977 0.653 -0.763
10 H2 H HN2 N N Y 0 1.93 -0.618 0.237
11 HA H H1 N N N 0 0.015 1.575 0.233
12 H31 H H31 N N N 0 -0.147 -1.302 -0.772
13 H32 H H32 N N N 0 -1.49 -0.134 -0.744
14 HXT H HO2 N N Y 0 -1.542 0.13 3.084
15 H41 H H41 N N N 0 -0.214 1.37 -2.246
16 H42 H H42 N N N 0 1.129 0.202 -2.273
17 HO3 H HO3 N N N 0 -0.278 -0.017 -4.069



HSE : Chemical Bonds

Total Number of Bonds: 16
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N CA N C sing 1.47 N N
2 N H N H sing 1.01 N N
3 N H2 N H sing 1.01 N N
4 CA C C C sing 1.51 N N
5 CA C3 C C sing 1.53 N N
6 CA HA C H sing 1.09 N N
7 C O C O doub 1.21 N N
8 C OXT C O sing 1.34 N N
9 C3 C4 C C sing 1.53 N N
10 C3 H31 C H sing 1.09 N N
11 C3 H32 C H sing 1.09 N N
12 OXT HXT O H sing 0.97 N N
13 C4 O3 C O sing 1.43 N N
14 C4 H41 C H sing 1.09 N N
15 C4 H42 C H sing 1.09 N N
16 O3 HO3 O H sing 0.97 N N



HSE : Used in PDB Entries

Total Number of PDB Entries: 23
Ligand Code PDB Entry ID Type Total Distinct
HSE 1cir Open in New Window Polymer component 1 1
HSE 1ebu Open in New Window Bound ligand 1 1
HSE 1h0g Open in New Window Polymer component 2 1
HSE 1h72 Open in New Window Bound ligand 1 1
HSE 1j9n Open in New Window Polymer component 1 1
HSE 1pqp Open in New Window Bound ligand 1 1
HSE 1w9u Open in New Window Polymer component 2 1
HSE 1waw Open in New Window Polymer component 1 1
HSE 2h3o Open in New Window Polymer component 1 1
HSE 2vdj Open in New Window Bound ligand 1 1
HSE 3dks Open in New Window Polymer component 2 1
HSE 4c0j Open in New Window Bound ligand 1 1
HSE 4c0k Open in New Window Bound ligand 1 1
HSE 4c0l Open in New Window Bound ligand 1 1
HSE 4xb2 Open in New Window Bound ligand 2 1
HSE 5h6r Open in New Window Polymer component 1 1
HSE 5n0o Open in New Window Bound ligand 1 1
HSE 5xdf Open in New Window Bound ligand 2 1
HSE 6a0s Open in New Window Bound ligand 2 1
HSE 6a0t Open in New Window Bound ligand 2 1
HSE 6a0u Open in New Window Bound ligand 2 1
HSE 6ioh Open in New Window Bound ligand 2 1
HSE 8f2l Open in New Window Bound ligand 11 1