Structure of PDB 4dai Chain A Binding Site BS01

Receptor Information
>4dai Chain A (length=262) Species: 191218 (Bacillus anthracis str. A2012) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKE
MRDEGAHIIDIGSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAI
EAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIA
DLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYP
VLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMS
RMAKMMDAMIGK
Ligand information
Ligand ID0J5
InChIInChI=1S/C8H7N5O4/c9-8-10-6-4(7(17)11-8)5(16)2(12-13-6)1-3(14)15/h1H2,(H,14,15)(H4,9,10,11,13,16,17)
InChIKeyJZIQGOZPIKSBKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CC1=NNC=2N=C(NC(=O)C=2C1=O)N
OpenEye OEToolkits 1.7.6C(C1=NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O)O
CACTVS 3.370NC1=NC2=C(C(=O)N1)C(=O)C(=NN2)CC(O)=O
FormulaC8 H7 N5 O4
Name(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)acetic acid
ChEMBL
DrugBank
ZINCZINC000095921347
PDB chain4dai 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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PDB4dai 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)		D89 N108 I110 M133 D172 F177 G204 K208 R242
Annotation score1
Binding affinityMOAD: Kd=110nM
PDBbind-CN: -logKd/Ki=6.96,Kd=110nM
Enzymatic activity
Catalytic site (original residue number in PDB) V28 D54 K220 R254
Catalytic site (residue number reindexed from 1) V27 D53 K208 R242
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:4dai, PDBe:4dai, PDBj:4dai
PDBsum4dai
PubMed22416048
UniProtQ81VW8

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