Structure of PDB 3tyb Chain A Binding Site BS01

Receptor Information
>3tyb Chain A (length=265) Species: 191218 (Bacillus anthracis str. A2012) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKWDYDLRCGEYTLNLNEKTLIMGILNVTPSDGGSYNEVDAAVRHAKEMR
DEGAHIIDIGGESTVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAK
QAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMAD
MIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVL
GYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVK
EMSRMAKMMDAMIGK
Ligand information
Ligand IDXHP
InChIInChI=1S/C7H7N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h1-2H2,(H3,8,9,11,12,13)
InChIKeyCHIXTMVYEYYHIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC1=NC2=NCC(=C)N=C2C(=O)N1
ACDLabs 12.01O=C1C2=N\C(=C)CN=C2N=C(N)N1
OpenEye OEToolkits 1.7.2C=C1CN=C2C(=N1)C(=O)NC(=N2)N
FormulaC7 H7 N5 O
Name2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one
ChEMBL
DrugBank
ZINCZINC000095921349
PDB chain3tyb Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tyb Catalysis and sulfa drug resistance in dihydropteroate synthase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N120 I122 M145 D184 F189 G216 K220 R254
Binding residue
(residue number reindexed from 1)		N111 I113 M136 D175 F180 G207 K211 R245
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V28 D54 K220 R254
Catalytic site (residue number reindexed from 1) V28 D51 K211 R245
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:3tyb, PDBe:3tyb, PDBj:3tyb
PDBsum3tyb
PubMed22383850
UniProtQ81VW8

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