Structure of PDB 2f5x Chain A Binding Site BS01

Receptor Information
>2f5x Chain A (length=299) Species: 257313 (Bordetella pertussis Tohama I) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YPERPVNMVVPFAAGGPTDNVARSLAESMRPTLGETVVVENKGGAGGTIG
TTQVARAQPDGYSILLMHAGFSTAPSLYKNPGYEPYTSFEPIGLVVDVPM
TIIARGDFPPNNIKELAEYVKKNADKISLANAGIGAASHLCGTMLVEALG
VNLLTIPYKGTAPAMNDLLGKQVDLMCDQTTNTTQQITSGKVKAYAVTSL
KRVPTLPDLPTMDESGYKGFEVGIWHGMWAPKGTPKPVVDKLVKSLQAGL
ADPKFQERMKQLGAEVLTNEANPEALQAKVKQQVPQWAELFKKAGVEKQ
Ligand information
Ligand IDASP
InChIInChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChIKeyCKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(C(=O)O)N)C(=O)O
OpenEye OEToolkits 1.7.0C([C@@H](C(=O)O)N)C(=O)O
CACTVS 3.370N[CH](CC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CC(O)=O)C(O)=O
ACDLabs 12.01O=C(O)CC(N)C(=O)O
FormulaC4 H7 N O4
NameASPARTIC ACID
ChEMBLCHEMBL274323
DrugBankDB00128
ZINCZINC000000895032
PDB chain2f5x Chain A Residue 901 [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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PDB2f5x Crystal Structure of Bordetella pertussis BugD Solute Receptor Unveils the Basis of Ligand Binding in a New Family of Periplasmic Binding Proteins
Resolution1.72 Å
Binding residue
(original residue number in PDB)		F13 P18 T19 H69 A133 A137 A138 S139 G161 T162
Binding residue
(residue number reindexed from 1)		F12 P17 T18 H68 A132 A136 A137 S138 G160 T161
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links