Chemical Components in the PDB

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AME : Summary

Code

AME

One-letter code

M

Molecule name

N-ACETYLMETHIONINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-acetyl-L-methionine
OpenEye OEToolkits 1.5.0 (2S)-2-acetamido-4-methylsulfanyl-butanoic acid

Formula

C7 H13 N O3 S

Formal charge

0

Molecular weight

191.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)O)CCSC)C
SMILES CACTVS 3.341 CSCC[CH](NC(C)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC(CCSC)C(=O)O
Canonical SMILES CACTVS 3.341 CSCC[C@H](NC(C)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H](CCSC)C(=O)O

IUPAC InChI

InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1

IUPAC InChI key

XUYPXLNMDZIRQH-LURJTMIESA-N
AME

wwPDB Information

Atom count

25 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

L-peptide NH3 amino terminus

Type code

HETAIN

Is modified

Yes

Standard parent

MET

Defined at

2000-05-11

Last modified at

2020-07-15

Status

Released

Obsoleted

Not Assigned



AME : Atoms of Molecule

Total Number of Atoms: 25
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CT2 C CT2 N N N 0 -2.402 2.835 0.611
2 CT1 C CT1 N N N 0 -1.987 1.579 -0.111
3 OT O OT N N N 0 -2.48 1.306 -1.185
4 CB C CB N N N 0 0.741 -0.867 0.184
5 CG C CG N N N 0 1.744 0.202 -0.254
6 SD S SD N N N 0 3.411 -0.279 0.278
7 CE C CE N N N 0 4.362 1.129 -0.358
8 C C C N N N 0 -1.633 -1.57 0.057
9 O O O N N N 0 -2.566 -1.361 0.797
10 OXT O OXT N N Y 0 -1.461 -2.789 -0.478
11 N N N N N N 0 -1.068 0.759 0.437
12 CA C CA S N N 0 -0.664 -0.462 -0.265
13 HT23 H 3HT2 N N N 0 -2.316 2.681 1.687
14 HT22 H 2HT2 N N N 0 -3.435 3.074 0.359
15 HT21 H 1HT2 N N N 0 -1.754 3.658 0.31
16 HB2 H 2HB N N N 0 0.763 -0.962 1.269
17 HB1 H 1HB N N N 0 1.006 -1.822 -0.27
18 HG2 H 2HG N N N 0 1.723 0.297 -1.34
19 HG1 H 1HG N N N 0 1.479 1.157 0.2
20 HE3 H 3HE N N N 0 4.0 2.049 0.1
21 HE2 H 2HE N N N 0 4.243 1.19 -1.439
22 HE1 H 1HE N N N 0 5.417 0.994 -0.115
23 HO H HO N N N 0 -2.083 -3.5 -0.271
24 HN1 H 1HN N N N 0 -0.673 0.978 1.296
25 HA H HA N N N 0 -0.664 -0.28 -1.34



AME : Chemical Bonds

Total Number of Bonds: 24
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CT2 CT1 C C sing 1.51 N N
2 CT2 HT23 C H sing 1.09 N N
3 CT2 HT22 C H sing 1.09 N N
4 CT2 HT21 C H sing 1.09 N N
5 CT1 OT C O doub 1.21 N N
6 CT1 N C N sing 1.35 N N
7 CB CG C C sing 1.53 N N
8 CB CA C C sing 1.53 N N
9 CB HB2 C H sing 1.09 N N
10 CB HB1 C H sing 1.09 N N
11 CG SD C S sing 1.81 N N
12 CG HG2 C H sing 1.09 N N
13 CG HG1 C H sing 1.09 N N
14 SD CE S C sing 1.81 N N
15 CE HE3 C H sing 1.09 N N
16 CE HE2 C H sing 1.09 N N
17 CE HE1 C H sing 1.09 N N
18 C O C O doub 1.21 N N
19 C OXT C O sing 1.34 N N
20 C CA C C sing 1.51 N N
21 OXT HO O H sing 0.97 N N
22 N CA N C sing 1.47 N N
23 N HN1 N H sing 0.97 N N
24 CA HA C H sing 1.09 N N



AME : Used in PDB Entries

Total Number of PDB Entries: 104
Ligand Code PDB Entry ID Type Total Distinct
AME 1sja Open in New Window Bound ligand 4 1
AME 3q6u Open in New Window Polymer component 1 1
AME 3tgu Open in New Window Polymer component 2 1
AME 4a6g Open in New Window Bound ligand 4 1
AME 4gao Open in New Window Polymer component 4 1
AME 4gba Open in New Window Polymer component 2 1
AME 4iwd Open in New Window Polymer component 1 1
AME 4p5o Open in New Window Polymer component 2 1
AME 4u3f Open in New Window Polymer component 2 1
AME 4ycm Open in New Window Polymer component 1 1
AME 4ycn Open in New Window Polymer component 1 1
AME 5x52 Open in New Window Bound ligand 2 1
AME 6g2j Open in New Window Polymer component 1 1
AME 6zr2 Open in New Window Polymer component 1 1
AME 6ztq Open in New Window Polymer component 1 1
AME 7a1f Open in New Window Polymer component 2 1
AME 7b93 Open in New Window Polymer component 1 1
AME 7o7y Open in New Window Polymer component 1 1
AME 7o7z Open in New Window Polymer component 1 1
AME 7o80 Open in New Window Polymer component 1 1
AME 7o81 Open in New Window Polymer component 1 1
AME 7phy Open in New Window Polymer component 1 1
AME 7psa Open in New Window Polymer component 1 1
AME 7qsd Open in New Window Polymer component 1 1
AME 7qsk Open in New Window Polymer component 1 1
AME 7qsl Open in New Window Polymer component 1 1
AME 7qsm Open in New Window Polymer component 1 1
AME 7qsn Open in New Window Polymer component 1 1
AME 7qso Open in New Window Polymer component 1 1
AME 7r41 Open in New Window Polymer component 1 1
AME 7r42 Open in New Window Polymer component 1 1
AME 7r43 Open in New Window Polymer component 1 1
AME 7r44 Open in New Window Polymer component 1 1
AME 7r45 Open in New Window Polymer component 1 1
AME 7r46 Open in New Window Polymer component 1 1
AME 7r47 Open in New Window Polymer component 1 1
AME 7r48 Open in New Window Polymer component 1 1
AME 7r4c Open in New Window Polymer component 1 1
AME 7r4d Open in New Window Polymer component 1 1
AME 7r4f Open in New Window Polymer component 1 1
AME 7r4g Open in New Window Polymer component 1 1
AME 7r4x Open in New Window Polymer component 1 1
AME 7zjw Open in New Window Polymer component 1 1
AME 7zjx Open in New Window Polymer component 1 1
AME 7zq9 Open in New Window Polymer component 1 1
AME 7zqc Open in New Window Polymer component 1 1
AME 7zqd Open in New Window Polymer component 2 1
AME 8ap6 Open in New Window Polymer component 2 1
AME 8ap7 Open in New Window Polymer component 2 1
AME 8apa Open in New Window Polymer component 1 1
AME 8apb Open in New Window Polymer component 1 1
AME 8apc Open in New Window Polymer component 1 1
AME 8apd Open in New Window Polymer component 1 1
AME 8ape Open in New Window Polymer component 1 1
AME 8apf Open in New Window Polymer component 1 1
AME 8apg Open in New Window Polymer component 1 1
AME 8aph Open in New Window Polymer component 1 1
AME 8apj Open in New Window Polymer component 1 1
AME 8apk Open in New Window Polymer component 1 1
AME 8b6h Open in New Window Polymer component 14 7
AME 8bqs Open in New Window Polymer component 14 7
AME 8btk Open in New Window Polymer component 1 1
AME 8fkp Open in New Window Polymer component 1 1
AME 8fkr Open in New Window Polymer component 1 1
AME 8fkt Open in New Window Polymer component 1 1
AME 8fkv Open in New Window Polymer component 1 1
AME 8g5y Open in New Window Polymer component 1 1
AME 8g5z Open in New Window Polymer component 1 1
AME 8g60 Open in New Window Polymer component 1 1
AME 8g61 Open in New Window Polymer component 1 1
AME 8g6j Open in New Window Polymer component 1 1
AME 8glp Open in New Window Polymer component 1 1
AME 8olt Open in New Window Polymer component 1 1
AME 8om1 Open in New Window Polymer component 1 1
AME 8p2k Open in New Window Polymer component 1 1
AME 8pk4 Open in New Window Polymer component 10 1
AME 8ppk Open in New Window Polymer component 1 1
AME 8ppl Open in New Window Polymer component 1 1
AME 8q0a Open in New Window Polymer component 2 2
AME 8q0f Open in New Window Polymer component 2 2
AME 8q0j Open in New Window Polymer component 2 2
AME 8q0m Open in New Window Polymer component 2 2
AME 8q0o Open in New Window Polymer component 2 2
AME 8q0q Open in New Window Polymer component 2 2
AME 8q1p Open in New Window Polymer component 2 2
AME 8q1u Open in New Window Polymer component 2 2
AME 8q1y Open in New Window Polymer component 2 2
AME 8q25 Open in New Window Polymer component 2 2
AME 8q45 Open in New Window Polymer component 2 2
AME 8q46 Open in New Window Polymer component 2 2
AME 8q47 Open in New Window Polymer component 2 2
AME 8q48 Open in New Window Polymer component 2 2
AME 8q49 Open in New Window Polymer component 2 2
AME 8q4a Open in New Window Polymer component 2 2
AME 8r6f Open in New Window Polymer component 1 1
AME 8ud1 Open in New Window Bound ligand 1 1
AME 8ugh Open in New Window Bound ligand 1 1
AME 8ugi Open in New Window Bound ligand 1 1
AME 8ugj Open in New Window Bound ligand 1 1
AME 8ugn Open in New Window Bound ligand 2 1
AME 8ugr Open in New Window Bound ligand 2 1
AME 9f1b Open in New Window Polymer component 1 1
AME 9f1c Open in New Window Polymer component 1 1
AME 9f1d Open in New Window Polymer component 1 1