Structure of PDB 2iu0 Chain B Binding Site BS01

Receptor Information
>2iu0 Chain B (length=590) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQQLALLSVSEKAGLVEFARSLNALGLGLIASGGTATALRDAGLPVRDVS
DLTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMNKQDFSLVRVVVCN
LYPFVKTVSSPGVTVPEAVEKIDIGGVALLRAAAKNHARVTVVCDPADYS
SVAKEMAASKDKDTSVETRRHLALKAFTHTAQYDAAISDYFRKEYSKGVS
QLPLRYGMNPHQSPAQLYTTRPKLPLTVVNGSPGFINLCDALNAWQLVKE
LKQALGIPAAASFKHVSPAGAAVGIPLSEEEAQVCMVHDLHKTLTPLASA
YARSRGADRMSSFGDFIALSDICDVPTAKIISREVSDGVVAPGYEEEALK
ILSKKKNGGYCVLQMDPNYEPDDNEIRTLYGLQLMQKRNNAVIDRSLFKN
IVTKNKTLPESAVRDLIVASIAVKYTQSNSVCYAKDGQVIGIGAGQQSRI
HCTRLAGDKANSWWLRHHPRVLSMKFKAGVKRAEVSNAIDQYVTGTIGED
EDLVKWQAMFEEVPAQLTEAEKKQWIAKLTAVSLSSDAFFPFRDNVDRAK
RIGVQFIVAPSGSAADEVVIEACNELGITLIHTNLRLFHH
Ligand information
Ligand ID203
InChIInChI=1S/C4H4N4O3S/c9-4-2-3(6-1-5-2)7-12(10,11)8-4/h1,7H,(H,5,6)(H,8,9)
InChIKeyBSAXWMSAVVOOHO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1N[S](=O)(=O)Nc2nc[nH]c12
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)NS(=O)(=O)NC2=O
ACDLabs 10.04O=C2c1c(ncn1)NS(=O)(=O)N2
FormulaC4 H4 N4 O3 S
Name1,5-DIHYDROIMIDAZO[4,5-C][1,2,6]THIADIAZIN-4(3H)-ONE 2,2-DIOXIDE
ChEMBLCHEMBL484860
DrugBank
ZINC
PDB chain2iu0 Chain B Residue 1595 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2iu0 Structure-Based Design, Synthesis, Evaluation, and Crystal Structures of Transition State Analogue Inhibitors of Inosine Monophosphate Cyclohydrolase
Resolution2.53 Å
Binding residue
(original residue number in PDB)		K15 G36 G37 T38 K67
Binding residue
(residue number reindexed from 1)		K12 G33 G34 T35 K64
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.89,Ki=0.13uM
Enzymatic activity
Catalytic site (original residue number in PDB) K267 H268 N432 H593
Catalytic site (residue number reindexed from 1) K264 H265 N429 H590
Enzyme Commision number 2.1.2.3: phosphoribosylaminoimidazolecarboxamide formyltransferase.
3.5.4.10: IMP cyclohydrolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003937 IMP cyclohydrolase activity
GO:0004643 phosphoribosylaminoimidazolecarboxamide formyltransferase activity
GO:0016740 transferase activity
GO:0016787 hydrolase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process
Cellular Component
GO:0005737 cytoplasm
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:2iu0, PDBe:2iu0, PDBj:2iu0
PDBsum2iu0
PubMed17324932
UniProtP31335|PUR9_CHICK Bifunctional purine biosynthesis protein ATIC (Gene Name=ATIC)

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