Structure of PDB 3tr9 Chain D Binding Site BS01

Receptor Information
>3tr9 Chain D (length=275) Species: 777 (Coxiella burnetii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFHLRLRDDKRIVFSEPAVMGIINVSPNSFYHPHLDLNSALRTAEKMVDE
GADILDIGGEATNPFVSTQIELDRLLPVIDAIKKRFPQLISVDTSRPRVM
REAVNTGADMINDQRALQLDDALTTVSALKTPVCLMHFPSETRKPGSTTH
FYFLQSVKKELQESIQRCKKAGISEDRIIIDPGFGQGNYGKNVSENFYLL
NKLPEFVAMGLPVLSGWSRKSMIGDVLNQPPENRLFGSIAADVLAVYHGA
SIIRTHDVKATREAIKIATYTRSVD
Ligand information
Ligand IDPT1
InChIInChI=1S/C14H12N6O3/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/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
InChIKeyJOAQINSXLLMRCV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2n1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
ACDLabs 10.04O=C(O)c1ccc(cc1)NCc2nc3c(nc2)nc(nc3O)N
FormulaC14 H12 N6 O3
NamePTEROIC ACID
ChEMBLCHEMBL341824
DrugBankDB04196
ZINCZINC000006628789
PDB chain3tr9 Chain D Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tr9 Structural genomics for drug design against the pathogen Coxiella burnetii.
Resolution1.895 Å
Binding residue
(original residue number in PDB)		P75 D111 N130 Q132 M154 D199 Y207 K238 S239 R272
Binding residue
(residue number reindexed from 1)		P64 D93 N112 Q114 M136 D181 Y189 K220 S221 R254
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) K238 R272
Catalytic site (residue number reindexed from 1) K220 R254
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:3tr9, PDBe:3tr9, PDBj:3tr9
PDBsum3tr9
PubMed26033498
UniProtQ83BY6

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