Structure of PDB 4d9p Chain A

Receptor sequence

>4d9pA (length=264) Species: 191218 (Bacillus anthracis str. A2012)

KWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKE
MRDEGAHIIDIGGVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQ
AIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADM
IADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLG
YPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKE
MSRMAKMMDAMIGK

3D structure

• PDB: 4d9p Structure-Based Design of Novel Pyrimido[4,5-c]pyridazine Derivatives as Dihydropteroate Synthase Inhibitors with Increased Affinity.
• Chain: A
• Resolution: 2.26 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): V28 D54 K220 R254
• Catalytic site (residue number reindexed from 1): V27 D53 K210 R244
• Enzyme Commision number: 2.5.1.15: dihydropteroate synthase.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	Z17	A	D101 N120 I122 M145 D184 F189 G216 K220 R254	D91 N110 I112 M135 D174 F179 G206 K210 R244	MOAD: ic50=145uM PDBbind-CN: -logKd/Ki=3.84,IC50=145uM

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

External links

• PDB: RCSB:4d9p, PDBe:4d9p, PDBj:4d9p
• PDBsum: 4d9p
• PubMed: 22416048
• UniProt: Q81VW8