Structure of PDB 3hsk Chain A Binding Site BS01

Receptor Information
>3hsk Chain A (length=358) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVKKAGVLGATGSVGQRFILLLSKHPEFEIHALGASSRSAGKKYKDAASW
KQTETLPETEQDIVVQECKPEGNFLECDVVFSGLDADVAGDIEKSFVEAG
LAVVSNAKNYRREKDVPLVVPIVNPEHIDVVENKVKQAVSKGGKKPGFII
CISNCSTAGLVAPLKPLVEKFGPIDALTTTTLQAISGVSGMDILDNIVPY
ISGEEDKLEWETKKILGGVNAEGTEFVPIPESEMKVSAQCNRVPVIDGHT
ECISLRFANRPAPSVEDVKQCLREYECAASKLGCHSAPKQTIHVLDQPDR
PQPRLDRDRDSGYGVSVGRIREDSLLDFKMVVLSHNTIIGAAGAGILIAE
ILKAKNII
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain3hsk Chain A Residue 366 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3hsk Expansion of the aspartate beta-semialdehyde dehydrogenase family: the first structure of a fungal ortholog.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G10 T12 G13 A36 S37 S40 D86 V89
Binding residue
(residue number reindexed from 1)		G9 T11 G12 A35 S36 S39 D85 V88
Annotation score4
Enzymatic activity
Enzyme Commision number 1.2.1.11: aspartate-semialdehyde dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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:0009086 methionine biosynthetic process
GO:0009088 threonine biosynthetic process
GO:0009089 lysine biosynthetic process via diaminopimelate
GO:0009090 homoserine biosynthetic process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3hsk, PDBe:3hsk, PDBj:3hsk
PDBsum3hsk
PubMed20124701
UniProtQ5ALM0

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