Structure of PDB 4r5m Chain B Binding Site BS02

Receptor Information
>4r5m Chain B (length=369) Species: 243277 (Vibrio cholerae O1 biovar El Tor str. N16961) [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 ID4NO
InChIInChI=1S/C7H6NO7P/c9-7(10)5-2-1-4(8(11)12)3-6(5)16(13,14)15/h1-3H,(H,9,10)(H2,13,14,15)
InChIKeyPFWUFGANONPVGT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc(cc1[P](O)(O)=O)[N+]([O-])=O
OpenEye OEToolkits 1.7.6c1cc(c(cc1[N+](=O)[O-])P(=O)(O)O)C(=O)O
ACDLabs 12.01[O-][N+](=O)c1cc(c(C(=O)O)cc1)P(=O)(O)O
FormulaC7 H6 N O7 P
Name4-nitro-2-phosphonobenzoic acid
ChEMBL
DrugBank
ZINCZINC000001870296
PDB chain4r5m 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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PDB4r5m A cautionary tale of structure-guided inhibitor development against an essential enzyme in the aspartate-biosynthetic pathway.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		G74 A96 A97 S98 R101
Binding residue
(residue number reindexed from 1)		G74 A96 A97 S98 R101
Annotation score1
Binding affinityMOAD: Ki=0.076mM
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:4r5m, PDBe:4r5m, PDBj:4r5m
PDBsum4r5m
PubMed25478842
UniProtQ9KQG2|DHAS1_VIBCH Aspartate-semialdehyde dehydrogenase 1 (Gene Name=asd1)

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