Structure of PDB 3q0e Chain B Binding Site BS01

Receptor Information
>3q0e Chain B (length=369) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVGLVGWRGMVGSVLMQRMVEERDFDLIEPVFFSTSQIGVPAPNFGKDA
GMLHDAFDIESLKQLDAVITCQGGSYTEKVYPALRQAGWKGYWIDAASTL
RMDKEAIITLDPVNLKQILHGIHHGTKTFVGGNCTVSLMLMALGGLYERG
LVEWMSAMTYQAASGAGAQNMRELISQMGVINDAVSSELANPASSILDID
KKVAETMRSGSFPTDNFGVPLAGSLIPWIDVKRDNGQSKEEWKAGVEANK
ILGLQDSPVPIDGTCVRIGAMRCHSQALTIKLKQNIPLDEIEEMIATHND
WVKVIPNERDITARELTPAKVTGTLSVPVGRLRKMAMGDDFLNAFTVGDQ
LLWGAAEPLRRTLRIILAE
Ligand information
Ligand IDCYS
InChIInChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
InChIKeyXUJNEKJLAYXESH-REOHCLBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CS)C(O)=O
OpenEye OEToolkits 1.5.0C([C@@H](C(=O)O)N)S
CACTVS 3.341N[C@@H](CS)C(O)=O
ACDLabs 10.04O=C(O)C(N)CS
OpenEye OEToolkits 1.5.0C(C(C(=O)O)N)S
FormulaC3 H7 N O2 S
NameCYSTEINE
ChEMBLCHEMBL863
DrugBankDB00151
ZINCZINC000000895042
PDB chain3q0e Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q0e Structural characterization of inhibitors with selectivity against members of a homologous enzyme family.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R101 N133 C134
Binding residue
(residue number reindexed from 1)		R101 N133 C134
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) C134 Q161 R267 H274
Catalytic site (residue number reindexed from 1) C134 Q161 R267 H274
Enzyme Commision number 1.2.1.11: aspartate-semialdehyde dehydrogenase.
Gene Ontology
Molecular Function
GO:0004073 aspartate-semialdehyde dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0046983 protein dimerization activity
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0006520 amino acid metabolic process
GO:0008652 amino acid biosynthetic process
GO:0009085 lysine biosynthetic process
GO:0009086 methionine biosynthetic process
GO:0009088 threonine biosynthetic process
GO:0009089 lysine biosynthetic process via diaminopimelate
GO:0009097 isoleucine biosynthetic process
GO:0019877 diaminopimelate biosynthetic process
GO:0071266 'de novo' L-methionine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3q0e, PDBe:3q0e, PDBj:3q0e
PDBsum3q0e
PubMed22039970
UniProtQ9KQG2|DHAS1_VIBCH Aspartate-semialdehyde dehydrogenase 1 (Gene Name=asd1)

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