Structure of PDB 4y4l Chain B Binding Site BS01

Receptor Information
>4y4l Chain B (length=297) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTHCLSDIVKKEDWSDFKFAPIRESTVSRAMTSRYFKDLDKFAVSDVIIV
GAGSSGLSAAYVIAKNRPDLKVCIIESSVAPGGGSWLGGQLFSAMVMRKP
AHLFLQELEIPYEDEGDYVVVKHAALFISTVLSKVLQLPNVKLFNATCVE
DLVTRPPTVAGVVTNWTLVTQAHGTCSMDPNVIELAGYKNDGTRDLSQKH
GVILSTTGHDGPFGAFCAKRIVDIDNQKLGGMKGLDMNHAEHDVVIHSGA
YAGVDNMYFAGMEVAELDGLNRMGPTFGAMALSGVHAAEQILKHFAA
Ligand information
Ligand ID48N
InChIInChI=1S/C17H24N6O14P2/c1-7(19-2-10(25)26)12(27)8(24)3-34-38(30,31)37-39(32,33)35-4-9-13(28)14(29)17(36-9)23-6-22-11-15(18)20-5-21-16(11)23/h2,5-9,13-14,17,24,28-29H,3-4H2,1H3,(H,25,26)(H,30,31)(H,32,33)(H2,18,20,21)/b19-2+/t7-,8+,9+,13+,14+,17+/m0/s1
InChIKeyDLIOKNCFMMUGKN-VGULMVRRSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)/C=N/C(C(=O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
CACTVS 3.385C[CH](N=CC(O)=O)C(=O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.385C[C@H](N=CC(O)=O)C(=O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.9.2CC(C(=O)C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O)N=CC(=O)O
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O)/N=C/C(=O)O
FormulaC17 H24 N6 O14 P2
Name(2E)-2-[(2S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-yl]iminoethanoic acid
ChEMBL
DrugBank
ZINCZINC000584904641
PDB chain4y4l Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y4l Structural Basis for Iron-Mediated Sulfur Transfer in Archael and Yeast Thiazole Synthases.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V71 G72 S75 S76 I96 E97 S98 G104 C169 V170 T235 G236 F241 G290 M291 R301 M302 G303 M309
Binding residue
(residue number reindexed from 1)		V50 G51 S54 S55 I75 E76 S77 G83 C148 V149 T207 G208 F213 G261 M262 R272 M273 G274 M280
Annotation score2
Enzymatic activity
Enzyme Commision number 2.4.2.60: cysteine-dependent adenosine diphosphate thiazole synthase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0008198 ferrous iron binding
GO:0016740 transferase activity
GO:0016763 pentosyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0000002 mitochondrial genome maintenance
GO:0009228 thiamine biosynthetic process
GO:0052837 thiazole biosynthetic process
Cellular Component
GO:0005634 nucleus
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:4y4l, PDBe:4y4l, PDBj:4y4l
PDBsum4y4l
PubMed26919468
UniProtP32318|THI4_YEAST Thiamine thiazole synthase (Gene Name=THI4)

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