Structure of PDB 3h21 Chain A Binding Site BS01

Receptor Information
>3h21 Chain A (length=263) Species: 191218 (Bacillus anthracis str. A2012) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKE
MRDEGAHIIDIGGSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQA
IEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMI
ADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGY
PVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEM
SRMAKMMDAMIGK
Ligand information
Ligand IDB52
InChIInChI=1S/C10H11N5O4/c1-3(9(18)19)5-6(16)4-7(15(2)14-5)12-10(11)13-8(4)17/h3H,1-2H3,(H,18,19)(H3,11,12,13,17)/t3-/m1/s1
InChIKeyXUKTUWRGSZSUGO-GSVOUGTGSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(C1=NN(C=2N=C(NC(=O)C=2C1=O)N)C)C
CACTVS 3.341C[CH](C(O)=O)C1=NN(C)C2=C(C(=O)NC(=N2)N)C1=O
CACTVS 3.341C[C@@H](C(O)=O)C1=NN(C)C2=C(C(=O)NC(=N2)N)C1=O
OpenEye OEToolkits 1.5.0C[C@H](C1=NN(C2=C(C1=O)C(=O)NC(=N2)N)C)C(=O)O
OpenEye OEToolkits 1.5.0CC(C1=NN(C2=C(C1=O)C(=O)NC(=N2)N)C)C(=O)O
FormulaC10 H11 N5 O4
Name(2R)-2-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
ChEMBL
DrugBank
ZINCZINC000039233407
PDB chain3h21 Chain A Residue 278 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3h21 Structural studies of pterin-based inhibitors of dihydropteroate synthase.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		D101 N120 I122 M145 D184 F189 G216 K220 R254
Binding residue
(residue number reindexed from 1)		D90 N109 I111 M134 D173 F178 G205 K209 R243
Annotation score1
Binding affinityMOAD: ic50=19.8uM
PDBbind-CN: -logKd/Ki=4.70,IC50=19.8uM
BindingDB: IC50=19800nM
Enzymatic activity
Catalytic site (original residue number in PDB) V28 D54 K220 R254
Catalytic site (residue number reindexed from 1) V27 D53 K209 R243
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:3h21, PDBe:3h21, PDBj:3h21
PDBsum3h21
PubMed19899766
UniProtQ81VW8

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