Structure of PDB 4nir Chain A Binding Site BS01

Receptor Information
>4nir Chain A (length=274) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAK
EMRDEGAHIIDIGGESTRPGFAKVSVEEEIKRVVPMIQAVSKEVKLPISI
DTYKAEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDN
MNYRNLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAM
RNLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGC
EFVRVHDVKEMSRMAKMMDAMIGK
Ligand information
Ligand ID6DH
InChIInChI=1S/C11H11F3N2O/c12-11(13,14)7-3-4-8-9(6-7)16-10(15-8)2-1-5-17/h3-4,6,17H,1-2,5H2,(H,15,16)
InChIKeyFDRMNTVCDKSRNL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCCCc1[nH]c2cc(ccc2n1)C(F)(F)F
OpenEye OEToolkits 1.7.6c1cc2c(cc1C(F)(F)F)[nH]c(n2)CCCO
ACDLabs 12.01FC(F)(F)c1ccc2nc(nc2c1)CCCO
FormulaC11 H11 F3 N2 O
Name3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol
ChEMBL
DrugBank
ZINCZINC000004243182
PDB chain4nir Chain A Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nir Identification and characterization of an allosteric inhibitory site on dihydropteroate synthase.
Resolution1.772 Å
Binding residue
(original residue number in PDB)		W123 R148 D149
Binding residue
(residue number reindexed from 1)		W123 R148 D149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V28 D54 K220 R254
Catalytic site (residue number reindexed from 1) V28 D54 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:4nir, PDBe:4nir, PDBj:4nir
PDBsum4nir
PubMed24650357
UniProtQ81VW8

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