Structure of PDB 4nl1 Chain A Binding Site BS01

Receptor Information
>4nl1 Chain A (length=273) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKE
MRDEGAHIIDIGGESTRPGFAKVSVEEEIKRVVPMIQAVSKEVKLPISID
TYKAEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNM
NYRNLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMR
NLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCE
FVRVHDVKEMSRMAKMMDAMIGK
Ligand information
Ligand IDZ13
InChIInChI=1S/C16H11F6N/c17-15(18,19)13-5-1-11(2-6-13)9-23-10-12-3-7-14(8-4-12)16(20,21)22/h1-9H,10H2
InChIKeyZQHUZWLWETYCDW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1ccc(CN=Cc2ccc(cc2)C(F)(F)F)cc1
ACDLabs 12.01FC(F)(F)c2ccc(/C=N/Cc1ccc(cc1)C(F)(F)F)cc2
OpenEye OEToolkits 1.7.6c1cc(ccc1CN=Cc2ccc(cc2)C(F)(F)F)C(F)(F)F
FormulaC16 H11 F6 N
Name(E)-N-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl)phenyl]methanimine
ChEMBL
DrugBank
ZINC
PDB chain4nl1 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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PDB4nl1 Identification and characterization of an allosteric inhibitory site on dihydropteroate synthase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E236 M264
Binding residue
(residue number reindexed from 1)		E235 M263
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.89,Kd=130uM
Enzymatic activity
Catalytic site (original residue number in PDB) V28 D54 K220 R254
Catalytic site (residue number reindexed from 1) V27 D53 K219 R253
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:4nl1, PDBe:4nl1, PDBj:4nl1
PDBsum4nl1
PubMed24650357
UniProtQ81VW8

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