Structure of PDB 2b1i Chain A Binding Site BS03

Receptor Information
>2b1i Chain A (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 ID93A
InChIInChI=1S/C9H13N4O10PS/c14-5-3(1-22-24(17,18)19)23-9(6(5)15)13-2-10-4-7(13)11-25(20,21)12-8(4)16/h2-3,5-6,9,11,14-15H,1H2,(H,12,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
InChIKeyJCAQMQLAHNGVPY-UUOKFMHZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)N[S](=O)(=O)Nc23
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1C(=O)NS(=O)(=O)Nc12)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NS(=O)(=O)NC2=O
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)NS(=O)(=O)NC2=O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)N[S](=O)(=O)Nc23
FormulaC9 H13 N4 O10 P S
Name[3,4-DIHYDROXY-5R-(2,2,4-TRIOXO-1,2R,3S,4R-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-7-YL)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
ChEMBLCHEMBL484861
DrugBank
ZINCZINC000014979160
PDB chain2b1i Chain B Residue 700 [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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PDB2b1i Structure-based Design, Synthesis, Evaluation, and Crystal Structures of Transition State Analogue Inhibitors of Inosine Monophosphate Cyclohydrolase.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		N432 A541 R589 F591
Binding residue
(residue number reindexed from 1)		N429 A538 R586 F588
Annotation score2
Binding affinityMOAD: Ki=0.15uM
PDBbind-CN: -logKd/Ki=6.82,Ki=0.15uM
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:2b1i, PDBe:2b1i, PDBj:2b1i
PDBsum2b1i
PubMed17324932
UniProtP31335|PUR9_CHICK Bifunctional purine biosynthesis protein ATIC (Gene Name=ATIC)

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