Structure of PDB 2nm2 Chain D Binding Site BS01

Receptor Information
>2nm2 Chain D (length=121) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQDTIFLKGMRFYGYHGALSAENEIGQIFKVDVTLKVDLSEAGRTDNVID
TVHYGEVFEEVKSIMEGKAVNLLEHLAERIANRINSQYNRVMETKVRITK
ENPPIPGHYDGVGIEIVRENK
Ligand information
Ligand IDNEU
InChIInChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1
InChIKeyBMQYVXCPAOLZOK-XINAWCOVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2ncc(nc2C(=O)N1)[C@H](O)[C@H](O)CO
OpenEye OEToolkits 1.5.0c1c(nc2c(n1)N=C(NC2=O)N)C(C(CO)O)O
OpenEye OEToolkits 1.5.0c1c(nc2c(n1)N=C(NC2=O)N)[C@@H]([C@@H](CO)O)O
CACTVS 3.341NC1=Nc2ncc(nc2C(=O)N1)[CH](O)[CH](O)CO
ACDLabs 10.04O=C1c2nc(cnc2N=C(N1)N)C(O)C(O)CO
FormulaC9 H11 N5 O4
NameL-NEOPTERIN;
2-AMINO-6-((1S,2R)-1,2,3-TRIHYDROXYPROPYL)PTERIDIN-4(3H)-ONE
ChEMBL
DrugBankDB15050
ZINCZINC000012428336
PDB chain2nm2 Chain C Residue 322 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2nm2 Structural basis for the aldolase and epimerase activities of Staphylococcus aureus dihydroneopterin aldolase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		I5 T51 V52 H53 Y54
Binding residue
(residue number reindexed from 1)		I5 T51 V52 H53 Y54
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) E22 K100
Catalytic site (residue number reindexed from 1) E22 K100
Enzyme Commision number 4.1.2.25: dihydroneopterin aldolase.
5.1.99.8: 7,8-dihydroneopterin epimerase.
Gene Ontology
Molecular Function
GO:0004150 dihydroneopterin aldolase activity
GO:0016829 lyase activity
GO:0016853 isomerase activity
Biological Process
GO:0006760 folic acid-containing compound metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046656 folic acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2nm2, PDBe:2nm2, PDBj:2nm2
PDBsum2nm2
PubMed17331536
UniProtP56740|FOLB_STAAU Dihydroneopterin aldolase (Gene Name=folB)

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