Structure of PDB 4db7 Chain B Binding Site BS01

Receptor Information
>4db7 Chain B (length=255) Species: 191218 (Bacillus anthracis str. A2012) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWDYDLRCGEYTLNLNEKTLIMGILNDGGSYNEVDAAVRHAKEMRDEGAH
IIDIGSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAHII
NDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDSIK
IAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGTSR
KSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRMAKMMD
AMIGK
Ligand information
Ligand IDZ25
InChIInChI=1S/C9H9N5O4/c10-9-11-7-5(8(18)12-9)6(17)3(13-14-7)1-2-4(15)16/h1-2H2,(H,15,16)(H4,10,11,12,14,17,18)
InChIKeyCGUTUVAIFLDCOT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(CC(=O)O)C1=NNC2=C(C1=O)C(=O)NC(=N2)N
CACTVS 3.370NC1=NC2=C(C(=O)N1)C(=O)C(=NN2)CCC(O)=O
ACDLabs 12.01O=C(O)CCC1=NNC=2N=C(NC(=O)C=2C1=O)N
FormulaC9 H9 N5 O4
Name3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
ChEMBL
DrugBank
ZINCZINC000095921348
PDB chain4db7 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4db7 Structure-Based Design of Novel Pyrimido[4,5-c]pyridazine Derivatives as Dihydropteroate Synthase Inhibitors with Increased Affinity.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D101 N120 I122 M145 D184 F189 G216 K220 R254
Binding residue
(residue number reindexed from 1)		D82 N101 I103 M126 D165 F170 G197 K201 R235
Annotation score1
Binding affinityMOAD: Kd=0.273uM
Enzymatic activity
Catalytic site (original residue number in PDB) D54 K220 R254
Catalytic site (residue number reindexed from 1) D46 K201 R235
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:4db7, PDBe:4db7, PDBj:4db7
PDBsum4db7
PubMed22416048
UniProtQ81VW8

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