Chemical Components in the PDB

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SBG : Summary

Code

SBG

One-letter code

S

Molecule name

O-[(S)-HYDROXY(METHYL)PHOSPHORYL]-L-SERINE

Systematic names

ProgramVersionName
ACDLabs 12.01 O-[(S)-hydroxy(methyl)phosphoryl]-L-serine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-3-[methyl(oxidanyl)phosphoryl]oxy-propanoic acid

Formula

C4 H10 N O5 P

Formal charge

0

Molecular weight

183.1 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(OCC(C(=O)O)N)(O)C
SMILES CACTVS 3.370 C[P](O)(=O)OC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CP(=O)(O)OCC(C(=O)O)N
Canonical SMILES CACTVS 3.370 C[P](O)(=O)OC[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[P@](=O)(O)OC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C4H10NO5P/c1-11(8,9)10-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1

IUPAC InChI key

GQKAGYTWOXMURY-VKHMYHEASA-N
SBG

wwPDB Information

Atom count

21 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

Yes

Standard parent

SER

Defined at

2007-02-13

Last modified at

2012-06-12

Status

Released

Obsoleted

Not Assigned



SBG : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N N N N N 0 1.771 1.847 0.285
2 CA C CA S N N 0 1.72 0.401 0.541
3 CB C CB N N N 0 0.501 -0.199 -0.161
4 OG O OG N N N 0 -0.692 0.33 0.422
5 C C C N N N 0 2.974 -0.247 0.012
6 O O O N N N 0 3.642 0.319 -0.821
7 O2 O O2 N N N 0 -2.287 0.161 -1.527
8 P1 P P1 N N N 0 -2.168 -0.084 -0.072
9 O1 O O1 N N N 0 -2.417 -1.645 0.232
10 C1 C C1 N N N 0 -3.408 0.914 0.816
11 OXT O OXT N N Y 0 3.348 -1.454 0.465
12 HN1 H HN1 N N N 0 1.841 2.036 -0.703
13 HN2 H HN2 N N Y 0 0.972 2.313 0.688
14 HA H HA N N N 0 1.646 0.224 1.614
15 HBC1 H HBC1 N N N 0 0.53 0.054 -1.22
16 HBC2 H HBC2 N N N 0 0.512 -1.283 -0.045
17 HOT H HOT N N Y 0 4.16 -1.829 0.096
18 H1 H H1 N N N 0 -3.288 -1.964 -0.041
19 H1C1 H H1C1 N N N 0 -3.239 1.971 0.61
20 H1C2 H H1C2 N N N 0 -4.407 0.634 0.481
21 H1C3 H H1C3 N N N 0 -3.32 0.734 1.887



SBG : Chemical Bonds

Total Number of Bonds: 20
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 CA CB C C sing 1.53 N N
3 CB OG C O sing 1.43 N N
4 CA C C C sing 1.51 N N
5 C O C O doub 1.21 N N
6 OG P1 O P sing 1.61 N N
7 O2 P1 O P doub 1.48 N N
8 P1 O1 P O sing 1.61 N N
9 P1 C1 P C sing 1.82 N N
10 C OXT C O sing 1.34 N N
11 N HN1 N H sing 1.01 N N
12 N HN2 N H sing 1.01 N N
13 CA HA C H sing 1.09 N N
14 CB HBC1 C H sing 1.09 N N
15 CB HBC2 C H sing 1.09 N N
16 OXT HOT O H sing 0.97 N N
17 O1 H1 O H sing 0.97 N N
18 C1 H1C1 C H sing 1.09 N N
19 C1 H1C2 C H sing 1.09 N N
20 C1 H1C3 C H sing 1.09 N N



SBG : Used in PDB Entries

Total Number of PDB Entries: 5
Ligand Code PDB Entry ID Type Total Distinct
SBG 2jgl Open in New Window Polymer component 2 1
SBG 2whq Open in New Window Polymer component 2 1
SBG 4axb Open in New Window Polymer component 1 1
SBG 4b0o Open in New Window Polymer component 1 1
SBG 4b0p Open in New Window Polymer component 1 1