Chemical Components in the PDB

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4TP : Summary

Code

4TP

One-letter code

X

Molecule name

4-HYDROXY-L-THREONINE-5-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(phosphonooxy)-L-threonine
OpenEye OEToolkits 1.5.0 (2S,3S)-2-amino-3-hydroxy-4-phosphonooxy-butanoic acid

Formula

C4 H10 N O7 P

Formal charge

0

Molecular weight

215.098 Da

SMILES

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

IUPAC InChI

InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1

IUPAC InChI key

FKHAKIJOKDGEII-GBXIJSLDSA-N
4TP

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-06-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



4TP : Atoms of Molecule

Total Number of Atoms: 23
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 1.229 1.292 2.052
2 CA C CA S N N 0 -0.106 0.688 2.148
3 CB C CB S N N 0 -0.262 -0.379 1.064
4 OG1 O OG1 N N N 0 0.731 -1.39 1.246
5 CG2 C CG2 N N N 0 -0.091 0.262 -0.313
6 C C C N N N 0 -0.275 0.056 3.506
7 O O O N N N 0 0.684 -0.387 4.089
8 OXT O OXT N N N 0 -1.493 -0.014 4.066
9 OP4 O OP4 N N N 0 -0.236 -0.735 -1.325
10 P P P N N N 0 -0.045 0.006 -2.741
11 OP1 O OP1 N N N 0 1.3 0.62 -2.798
12 OP2 O OP2 N N N 0 -0.197 -1.065 -3.933
13 OP3 O OP3 N N N 0 -1.165 1.151 -2.902
14 H H H N N N 0 1.894 0.546 2.186
15 HN2 H 2HN N N N 0 1.336 1.609 1.1
16 HA H HA N N N 0 -0.864 1.459 2.01
17 HB H HB N N N 0 -1.253 -0.827 1.136
18 HG1 H HG1 N N N 0 1.59 -0.953 1.176
19 HG21 H 1HG2 N N N 0 -0.849 1.033 -0.451
20 HG22 H 2HG2 N N N 0 0.9 0.71 -0.384
21 HXT H HXT N N N 0 -1.601 -0.42 4.937
22 HOP2 H 2HOP N N N 0 -0.076 -0.58 -4.761
23 HOP3 H 3HOP N N N 0 -2.024 0.71 -2.86



4TP : Chemical Bonds

Total Number of Bonds: 22
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 HN2 N H sing 1.01 N N
4 CA CB C C sing 1.53 N N
5 CA C C C sing 1.51 N N
6 CA HA C H sing 1.09 N N
7 CB OG1 C O sing 1.43 N N
8 CB CG2 C C sing 1.53 N N
9 CB HB C H sing 1.09 N N
10 OG1 HG1 O H sing 0.97 N N
11 CG2 OP4 C O sing 1.43 N N
12 CG2 HG21 C H sing 1.09 N N
13 CG2 HG22 C H sing 1.09 N N
14 C O C O doub 1.21 N N
15 C OXT C O sing 1.34 N N
16 OXT HXT O H sing 0.97 N N
17 OP4 P O P sing 1.61 N N
18 P OP1 P O doub 1.48 N N
19 P OP2 P O sing 1.61 N N
20 P OP3 P O sing 1.61 N N
21 OP2 HOP2 O H sing 0.97 N N
22 OP3 HOP3 O H sing 0.97 N N



4TP : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4TP 1ps6 Open in New Window Bound ligand 1 1