Structure of PDB 5jq9 Chain A Binding Site BS01

Receptor Information
>5jq9 Chain A (length=257) Species: 687916 (Yersinia pestis KIM D27) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHLTARGLTLDLSRPQVMGILNVTPNLDQALQHAQRMLSAGATLIDIGGE
STRAAEVSEQEELDRVVPVVEALAQRFDVWLSVDTSKAAVITESAHAGAH
LINDIRSLQEPGALEAAAKTGLPVCLMHMQQHSPYYDDLMTDINRFFQHH
IERCVAAGIAKNKLLLDPGFGFGKNLAHNYQLLAHLSELHHFELPLLVGM
SRKSMVGQLLNVPPQQRVIGSVACAVIAAMQGAQIIRVHDVKETVEAMCI
VEATRSA
Ligand information
Ligand ID6MB
InChIInChI=1S/C18H18N8O4S/c1-9-10(2)25-30-17(9)26-31(28,29)13-5-3-11(4-6-13)20-7-12-8-21-15-14(22-12)16(27)24-18(19)23-15/h3-6,8,20,26H,7H2,1-2H3,(H3,19,21,23,24,27)
InChIKeyJJZFSJXETRBCPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1noc(N[S](=O)(=O)c2ccc(NCc3cnc4N=C(N)NC(=O)c4n3)cc2)c1C
ACDLabs 12.01c12nc(cnc1N=C(NC2=O)N)CNc3ccc(cc3)S(Nc4onc(c4C)C)(=O)=O
OpenEye OEToolkits 2.0.4Cc1c(noc1NS(=O)(=O)c2ccc(cc2)NCc3cnc4c(n3)C(=O)NC(=N4)N)C
FormulaC18 H18 N8 O4 S
Name4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide
ChEMBLCHEMBL3828532
DrugBank
ZINCZINC000584904730
PDB chain5jq9 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jq9 Pterin-sulfa conjugates as dihydropteroate synthase inhibitors and antibacterial agents.
Resolution2.101 Å
Binding residue
(original residue number in PDB)		D96 N115 I117 D185 G189 F190 G217 K221 S222 R255
Binding residue
(residue number reindexed from 1)		D84 N103 I105 D167 G171 F172 G199 K203 S204 R237
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.65,IC50=22.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) K221 R255
Catalytic site (residue number reindexed from 1) K203 R237
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:5jq9, PDBe:5jq9, PDBj:5jq9
PDBsum5jq9
PubMed27423480
UniProtA0A2S9PLG4

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