Structure of PDB 1a54 Chain A Binding Site BS02

Receptor Information
>1a54 Chain A (length=321) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EASLTGAGATFPAPVYAKWADTYQKETGNKVNYQGIGSSGGVKQIIANTV
DFGASDAPLSDEKLAQEGLFQFPTVIGGVVLAVNIPGLKSGELVLDGKTL
GDIYLGKIKKWDDEAIAKLNPGLKLPSQNIAVVRRADGSGTSFVFTSYLA
KVNEEWKNNVGTGSTVKWPIGLGGKGNDGIAAFVQRLPGAIGYVEYCYAK
QNNLAYTKLISADGKPVSPTEENFANAAKGADWSKTFAQDLTNQKGEDAW
PITSTTFILIHKDQKKPEQGTEVLKFFDWAYKTGAKQANDLDYASLPDSV
VEQVRAAWKTNIKDSSGKPLY
Ligand information
Ligand IDMDC
InChIInChI=1S/C20H21N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,26)/b10-9-
InChIKeyOJBZDUMTXGGVSP-KTKRTIGZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCN(CC)c1ccc2C=C(C(=O)N\C=C/N3C(=O)CCC3=O)C(=O)Oc2c1
ACDLabs 10.04O=C1N(C(=O)CC1)\C=C/NC(=O)C2=Cc3c(OC2=O)cc(cc3)N(CC)CC
OpenEye OEToolkits 1.5.0CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)NC=CN3C(=O)CCC3=O
CACTVS 3.341CCN(CC)c1ccc2C=C(C(=O)NC=CN3C(=O)CCC3=O)C(=O)Oc2c1
FormulaC20 H21 N3 O5
NameN-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLAMINOCOUMARIN-3-CARBOXAMIDE
ChEMBL
DrugBankDB02799
ZINCZINC000033821404
PDB chain1a54 Chain A Residue 323 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1a54 Crystal structure of phosphate binding protein labeled with a coumarin fluorophore, a probe for inorganic phosphate.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		A13 P14 C197 K200 Q201 L291
Binding residue
(residue number reindexed from 1)		A13 P14 C197 K200 Q201 L291
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0042301 phosphate ion binding
Biological Process
GO:0006817 phosphate ion transport
GO:0006974 DNA damage response
GO:0009314 response to radiation
GO:0035435 phosphate ion transmembrane transport
Cellular Component
GO:0016020 membrane
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space
GO:0043190 ATP-binding cassette (ABC) transporter complex
GO:0055052 ATP-binding cassette (ABC) transporter complex, substrate-binding subunit-containing

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1a54, PDBe:1a54, PDBj:1a54
PDBsum1a54
PubMed9671506
UniProtP0AG82|PSTS_ECOLI Phosphate-binding protein PstS (Gene Name=pstS)

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