Structure of PDB 2y5s Chain A Binding Site BS01

Receptor Information
>2y5s Chain A (length=280) Species: 95486 (Burkholderia cenocepacia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TFLPAPLQCGRFELTFERPLVMGILNATPARDDALRRAERMIAEGADLLD
IGGESTRPGAPPVPLDEELARVIPLVEALRPLNVPLSIDTYKPAVMRAAL
AAGADLINDIWGFRQPGAIDAVRDGNSGLCAMHMLGEPQTMQVGEPDYGD
VVTDVRDFLAARAQALRDAGVAAERICVDPGFGFGKAVVDDNYALLAALP
DTAPARPDGRAYPILAGMSRKSMLGAVIGGKPPLERVAASVAAALCAVER
GAAIVRVHDVAATVDALSVWNAVRAAARQR
Ligand information
Ligand ID78H
InChIInChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)
InChIKeyWBFYVDCHGVNRBH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC1=NC2=C(N=C(CNc3ccc(cc3)C(O)=O)CN2)C(=O)N1
OpenEye OEToolkits 1.7.0c1cc(ccc1C(=O)O)NCC2=NC3=C(NC2)N=C(NC3=O)N
ACDLabs 12.01O=C(O)c1ccc(cc1)NCC2=NC=3C(=O)NC(=NC=3NC2)N
FormulaC14 H14 N6 O3
Name7,8-DIHYDROPTEROATE
ChEMBLCHEMBL1614805
DrugBank
ZINC
PDB chain2y5s Chain A Residue 1293 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2y5s Crystal Structures of Burkholderia Cenocepacia Dihydropteroate Synthase in the Apo-Form and Complexed with the Product 7,8-Dihydropteroate.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		T68 R69 D101 N120 M144 D191 F196 G229 K233 S234 R268
Binding residue
(residue number reindexed from 1)		T56 R57 D89 N108 M132 D179 F184 G217 K221 S222 R256
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K233 R268
Catalytic site (residue number reindexed from 1) K221 R256
Enzyme Commision number 2.5.1.15: dihydropteroate synthase.
Gene Ontology
Molecular Function
GO:0004156 dihydropteroate synthase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009396 folic acid-containing compound biosynthetic process
GO:0042558 pteridine-containing compound metabolic process
GO:0044237 cellular metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046656 folic acid biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2y5s, PDBe:2y5s, PDBj:2y5s
PDBsum2y5s
PubMed21554707
UniProtB4E5F5

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