Structure of PDB 2b1g Chain D Binding Site BS01

Receptor Information
>2b1g Chain D (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 ID13A
InChIInChI=1S/C9H12N4O7S/c14-1-3-5(15)6(16)9(20-3)13-2-10-4-7(13)11-21(18,19)12-8(4)17/h2-3,5-6,9,11,14-16H,1H2,(H,12,17)/t3-,5-,6-,9-/m1/s1
InChIKeyIHLOTZVBEUFDMD-UUOKFMHZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)N[S](=O)(=O)Nc23
CACTVS 3.341OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N[S](=O)(=O)Nc23
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)CO)O)O)NS(=O)(=O)NC2=O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NS(=O)(=O)NC2=O
ACDLabs 10.04O=C3NS(=O)(=O)Nc1c3ncn1C2OC(CO)C(O)C2O
FormulaC9 H12 N4 O7 S
Name7-(3,4-DIHYDROXY-5R-HYDROXYMETHYLTETRAHYDROFURAN-2-YL)-2,2-DIOXO-1,2R,3R,7-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-4S-ONE
ChEMBLCHEMBL485481
DrugBank
ZINCZINC000014979157
PDB chain2b1g Chain D Residue 601 [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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PDB2b1g Structure-based Design, Synthesis, Evaluation, and Crystal Structures of Transition State Analogue Inhibitors of Inosine Monophosphate Cyclohydrolase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)
S11 V12 S13 R65 K67 T68 N103 Y105 D126 I127 G128
Binding residue
(residue number reindexed from 1)
S8 V9 S10 R62 K64 T65 N100 Y102 D123 I124 G125
Annotation score1
Binding affinityMOAD: Ki=0.23uM
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:2b1g, PDBe:2b1g, PDBj:2b1g
PDBsum2b1g
PubMed17324932
UniProtP31335|PUR9_CHICK Bifunctional purine biosynthesis protein ATIC (Gene Name=ATIC)

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