Structure of PDB 4daf Chain B Binding Site BS01

Receptor Information
>4daf Chain B (length=252) Species: 191218 (Bacillus anthracis str. A2012) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWDYDLRCGEYTLNLNEKTLIMGILNSYNEVDAAVRHAKEMRDEGAHIID
IGSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAHIINDI
WGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDSIKIAK
DAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGTSRKSF
IGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRMAKMMDAMI
GK
Ligand information
Ligand ID0J4
InChIInChI=1S/C9H9N5O4/c1-2(8(17)18)4-5(15)3-6(14-13-4)11-9(10)12-7(3)16/h2H,1H3,(H,17,18)(H4,10,11,12,14,15,16)/t2-/m1/s1
InChIKeyGMTZUGVMBRNPHI-UWTATZPHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](C1=NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O)O
ACDLabs 12.01O=C(O)C(C1=NNC=2N=C(NC(=O)C=2C1=O)N)C
CACTVS 3.370C[CH](C(O)=O)C1=NNC2=C(C(=O)NC(=N2)N)C1=O
CACTVS 3.370C[C@@H](C(O)=O)C1=NNC2=C(C(=O)NC(=N2)N)C1=O
OpenEye OEToolkits 1.7.6CC(C1=NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O)O
FormulaC9 H9 N5 O4
Name(2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
ChEMBL
DrugBank
ZINCZINC000095920535
PDB chain4daf 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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PDB4daf Structure-Based Design of Novel Pyrimido[4,5-c]pyridazine Derivatives as Dihydropteroate Synthase Inhibitors with Increased Affinity.
Resolution2.501 Å
Binding residue
(original residue number in PDB)		D101 N120 I122 M145 D184 F189 G216 K220 R254
Binding residue
(residue number reindexed from 1)		D79 N98 I100 M123 D162 F167 G194 K198 R232
Annotation score1
Binding affinityMOAD: Kd=0.076uM
Enzymatic activity
Catalytic site (original residue number in PDB) D54 K220 R254
Catalytic site (residue number reindexed from 1) D43 K198 R232
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:4daf, PDBe:4daf, PDBj:4daf
PDBsum4daf
PubMed22416048
UniProtQ81VW8

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