纽普生物

SwissSidechain中旋转异构体缩写及全称

SwissSidechain包含了230种非标准氨基酸的gromacs和CHARMM的拓扑文件。在引入非标准氨基酸突变及分子动力学模拟中有极大的应用。为了方便查阅SwissSidechain的残基缩写所指代的真正内容,故整理下表:

缩写 指代内容
ASPP protonated ASP
CYS2 disulfide cystine
CYS3 cystein bound to CYT   (Cys-mesitylene)
CYT Cys-mesitylene
CYT3 Cys-mesitylene bound   to two CYS (CYS3)
GLUP protonated GLU
LSN neutral lysine   residue
ALAD Alanine dipeptide
O2 O2 ligand for HEME
CO CO ligand for HEME
004 Phenylglycine
0A1  4-methoxy-beta-Phe
0AF 7-hydroxy-l-tryptophan
0BN 4-carbamimidoyl-l-phenylalanine
200 4-chloro-Phenylalanine
26P 2-amino-6-oxopimelic   acid
2AG 2-Allyl-glycine
2AS 3-methyl-aspartic   acid
2FM s-(difluoromethyl)homocysteine
2HF 2-fluoro-l-histidine   (NE2-ND1)
2HF1 2-fluoro-l-histidine   (ND1)
2HF2 2-fluoro-l-histidine   (NE2)
2NP l-2-amino-6-methylene-pimelic   acid
32T (s)-2-amino-3-(4h-thieno[3,2-b]-pyrrol-6-yl)-propionic   acid
3CF 3-cyano-phenylalanine
3FG (2s)-amino(3,5-dihydroxyphenyl)ethanoic   acid
3GL 4-hydroxy-glutamic-acid
3MY 3-Chloro-tyrosine
4BF 4-Bromo-phenylalanine
4CF 4-cyano-phenylalanine
4CY nitrilo-l-methionine
4FW 4-fluorotryptophane
4HMP 4-(Hydroxymethyl)-phenylalanine
4HT 4-hydroxytryptophan
4IN 4-amino-l-tryptophan
4PH 4-Methyl-phenylalanine
6CL 6-carboxylysine
6CW 6-chloro-l-tryptophan
AA4 2-amino-5-hydroxypentanoic   acid
ABA 2-Aminobutyric acid
ACZ cis-amiclenomycin
ADAM Adamanthane
AGM 5-methyl-arginine
AHB beta-hydroxyasparagine
AHP 2-Aminoheptanoic acid
ALC 3-cyclohexyl-alanine
ALN 1-Naphtalene
ALO Allo-threonine
ANTH 3-(9-anthryl)-alanine
APD 3-Methyl-phenylalanine
APM m-amidinophenyl-3-alanine
ARO c-gamma-hydroxy   arginine
AS2 (2r)-2-amino-4-oxobutanoic   acid
AZDA azido-alanine
BB8 Phenylserine
BCS benzylcysteine
BHD beta-hydroxyaspartic   acid
BIF biphenylalanine
BIU 5-bromo-l-isoleucine
BTH3 3-(3-benzothienyl)-alanine
BTR 6-bromo-tryptophan
BUG Tertleucine
C2N 3-chloro-d-alanine
CAN canaline
CCS carboxymethylated   cysteine
CHG Cyclohexylglycine
CHP 3-chloro-4-hydroxyphenylglycine
CIR Citrulline
CNP2 2-cyano-phenylalanine
CP24 2,4-chloro-phenylalanine
CP34 3,4-chloro-phenylalanine
CPA3 3-Cyclopentyl-alanine
CPG2 2-Chlorophenylglycine
CPG3 3-Chlorophenylglycine
CPG4 4-Chlorophenylglycine
CPH2 2-chloro-Phenylalanine
CSA s-acetonylcysteine
CTE 7-chlorotryptophan
CTH 4-chlorothreonine
D4P 4-Hydroxy-phenylglycine
DAB Diaminobutyric acid
DAH 3,4-Dihydroxy-phenylalanine
DBY 3,5 dibromotyrosine
DDZ 3,3-dihydroxy   l-alanine
DILE Diethylalanine
DIPH di-phenylalanine
DMK 3,3-dimethyl aspartic   acid
DMP3 Dimethyl-phenylalanine
DPP 2,3-Diaminopropanoic   acid
ESC 2-amino-4-ethyl   sulfanyl butyric acid
F2F 3,4-Difluoro-phenylalanine
FCL 3-chloro-Phenylalanine
FGA4 4-Fluoro-glutamic   acid
FGL 2-aminopropanedioic   acid
FLA Trifluoro-alanine
FPG2 2-Fluoro-phenylglycine
FPG3 3-Fluoro-phenylglycine
FPG4 4-Fluoro-phenylglycine
FPH2 2-Fluoro-Phenylalanine
FPH3 3-Fluoro-Phenylalanine
FT6 6-fluoro-l-tryptophan
FTR 5-Fluoro-tryptophan
FUA2 (2-furyl)-alanine
FVAL 3-Fluoro-valine
GBUT Guanidinobutryric
GDPR 2-Amino-3-guanidinopropionic   acid
GGB Canavanine
GHG (2s,4s)-2,5-diamino-4-hydroxy-5-oxopentanoic   acid
GME 5-o-methyl-glutamic   acid
HCS homocysteine
HGA glutamine hydroxamate
HHK (2s)-2,8-diaminooctanoic   acid
HIL4 4-Hydroxy-L-isoleucine
HL2 (2s,3r)-2-amino-3-hydroxy-4-methylpentanoic   acid
HLEU Homoleucine
HLU 2s,3s)-2-amino-3-hydroxy-4-methylpentanoic   acid
HOX 4-amino-L-phenylalanine
HPE Homophenylalanine
HQA 3-(8-hydroxyquinolin-3-yl)-l-alanine
HRG homoarginine
HRP 5-Hydroxy-tryptophan
HSER homoserine
HTR beta-hydroxytryptophane
HVA 3-hydroxy-l-valine
I2M 3-methyl-l-alloisoleucine
IGL 3-methyl-l-alloisoleucine
IIL Allo-Isoleucine
ILX 4,5-dihydroxyisoleucine
IYR 3-iodo-tyrosine
KYN kynurenine
LDO 6-hydroxy-l-norleucine
LE1 Penicillamine
LED (4r)-5-oxo-l-leucine
LEF (4s)-5-fluoro-l-leucine
LME (3r)-3-methyl-l-glutamic   acid
LMQ 3-methyl-l-glutamine
LVG vinylglycine
LVN 4-oxo-l-valine
M2S 3-{[(r)-methylsulfinyl]methyl}-l-valine
ME0 hydroxy-l-methionine
MEG (3s)-3-methyl-l-glutamic   acid
MEN n-methyl asparagine
MEQ n5-methylglutamine
MHO s-oxymethionine
MOT5 5-Methoxy-tryptophan
MP34 3,4-Dimethyl-phenylalanine
MPH2 2-Methyl-phenylalanine
MTR5 5-Methyl-tryptophan
MTR6 6-Methyl-tryptophan
MTY m-Tyrosine
NAL 2-Naphtalene
NIY meta-nitro-tyrosine
NLE Nor-leucine
NVA Norvaline
OAS o-acetylserine
OBF (2s)-2-amino-4,4-difluorobutanoic   acid
OCY s-(2-hydroxyethyl)-l-cysteine
OLT o-methyl-l-threonine
OMT Methionine sulfone
OMX (betar)-beta-hydroxy-l-tyrosine
OMY (betar)-3-chloro-beta-hydroxy-l-tyrosine
ONL 5-oxo-l-norleucine
ORN Ornithine
OTYR o-Tyrosine
PBF 4-benzoyl-Phe
PF5 pentafluoro-phenylalanine
PFF 4-Fluoro-Phenylalanine
PHI 4-Iodo-Phe
PPN 4-Nitrophenylalanine
PTR phosphonotyrosine  (charge: -1)
PTR2 phosphonotyrosine  (charge: -2)
PYR2 3-(2-Pyridyl)-alanine
PYR3 3-(3-Pyridyl)-alanine
PYR4 3-(4-Pyridyl)-alanine
PYZ1 3-(1-Pyrazolyl)-alanine
QU32 3-(2-Quinolyl)-alanine
QU33 3-(3-quinolyl)-alanine
QU34 3-(4-quinolyl)-alanine
QU35 3-(5-Quinolyl)-alanine
QU36 3-(6-Quinolyl)-alanine
QX32 3-(2-quinoxalyl)-alanine
SEP phosphoserine   (charge: -1)
SEP2 phosphoserine   (charge: -2)
SLZ thialysine
SME Methionine sulfoxide
STYA styryl-alanine
SYM 2s,4r-4-methylglutamate
TBP4 4-tert-butyl-phenylalanine
TEZA 3-(2-Tetrazolyl)-alanine
TFG2 2-(Trifluoromethyl)-phenylglycine
TFG3 3-(Trifluoromethyl)-phenylglycine
TFG4 4-(Trifluoromethyl)-phenylglycine
TFLE 5,5,5-Trifluoro-DL-leucine
TFP2 2-(Trifluoromethyl)-phenylalanine
TFP3 3-(Trifluoromethyl)-phenylalanine
TFP4 4-(Trifluoromethyl)-phenylalanine
TH6 4-hydroxy-l-threonine
THA3 3-(3-thienyl)-alanine
THG2 2-thienylglycine
THG3 3-thienylglycine
THIC Thio-citrulline
TIH 3-(2-thienyl)-alanine
TPO phosphothreonine  (charge: -1)
TPO2 phosphothreonine  (charge: -1)
TRO 2-hydroxy-tryptophan
TRX 6-hydroxytryptophan
TRZ4 3-(1,2,4-Triazol-1-yl)-alanine
TTQ 6-amino-7-hydroxy-l-tryptophan
TY2 3-Amino-L-tyrosine
TYI 3,5-diiodotyrosine
TYQ 3-amino-6-hydroxy-tyrosine
TZA4 (4-thiazolyl)-alanine
UN1 2-Aminoadipic acid
VAH Hydroxynorvaline
WFP 3,5-Difluoro-phenylalanine
YCM cysteine-s-acetamide
YOF 3-fluorotyrosine

Souce: 纽普生物    2020-03-18