Structure of PDB 3s9u Chain B

Receptor sequence

>3s9uB (length=165) Species: 1392 (Bacillus anthracis)

HHHMRVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKN
YEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFG
GAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDE
KNPYTYYYHVYEKQQ

3D structure

• PDB: 3s9u Structure-Activity Studies of Heterocyclic Propargyl-linked TMP Analogs Targeting Bacillus anthracis Dihydrofolate Reductase
• Chain: B
• Resolution: 1.9 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): M6 L21 W23 E28 L29 V32 L55 I93 T115
• Catalytic site (residue number reindexed from 1): M9 L24 W26 E31 L32 V35 L58 I96 T118
• Enzyme Commision number: 1.5.1.3: dihydrofolate reductase.

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	NAP	B	V7 A8 I15 N19 N20 L21 G44 R45 K46 N47 V63 T64 R65 H78 F96 G98 A99 Q100 I101 L104	V10 A11 I18 N22 N23 L24 G47 R48 K49 N50 V66 T67 R68 H81 F99 G101 A102 Q103 I104 L107
BS02	5DR	B	M6 V7 A8 E28 L29 V32 K33 A50 I51 F96	M9 V10 A11 E31 L32 V35 K36 A53 I54 F99	BindingDB: IC50=3600nM,Ki=1210nM

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004146 dihydrofolate reductase activity
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding
• GO:0050661 NADP binding

Biological Process

• GO:0006730 one-carbon metabolic process
• GO:0046452 dihydrofolate metabolic process
• GO:0046654 tetrahydrofolate biosynthetic process
• GO:0046655 folic acid metabolic process

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:3s9u, PDBe:3s9u, PDBj:3s9u
• PDBsum: 3s9u
• UniProt: Q81R22