Structure of PDB 3jsk Chain D Binding Site BS01

Receptor Information
>3jsk Chain D (length=292) Species: 5141 (Neurospora crassa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLSKPLLELMPTLGTDAFTFSPIRESTVSRAMTRRYFADLDAHAETDIVI
VGAGSCGLSAAYVLSTLRPDLRITIVEAGVAPGGGAWLGGQLFSAMVMRK
PADVFLDEVGVPYEDEGDYVVVKHAALFTSTVLSKVLQRPNVKLFNATTV
EDLITRKHAKVRIAGVVTNWTLVSMHHDDQSAMDPNTINAPVIISTTGHD
GPFGAFSVKRLVSMKQMERLNGMRGLDMQSAEDAIVNNTREIVPGLIVGG
MELSEIDGANRMGPTFGAMALSGVKAAHEAIRVFDLRKAQND
Ligand information
Ligand IDAHZ
InChIInChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-3/t8-,11-,12-,16-/m1/s1
InChIKeyVGXBGQACJQRWLV-LKGUXBDMSA-K
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5Cc1c(sc(n1)C(=O)[O-])CCOP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 1.7.5Cc1c(sc(n1)C(=O)[O-])CCOP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
ACDLabs 10.04O=C([O-])c1nc(c(s1)CCOP([O-])(=O)OP([O-])(=O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)C
CACTVS 3.385Cc1nc(sc1CCO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C([O-])=O
CACTVS 3.385Cc1nc(sc1CCO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C([O-])=O
FormulaC17 H19 N6 O12 P2 S
NameADENOSINE DIPHOSPHATE 5-(BETA-ETHYL)-4-METHYL-THIAZOLE-2-CARBOXYLIC ACID
ChEMBL
DrugBankDB04362
ZINC
PDB chain3jsk Chain D Residue 500 [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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PDB3jsk Crystal structure of thiazole synthase Thi4 from Neurospora crassa
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G86 G88 C90 E111 A112 G118 V184 T247 G248 F253 G300 M301 R311 M312 G313 M319
Binding residue
(residue number reindexed from 1)		G52 G54 C56 E77 A78 G84 V150 T197 G198 F203 G250 M251 R261 M262 G263 M269
Annotation score5
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:3jsk, PDBe:3jsk, PDBj:3jsk
PDBsum3jsk
PubMed
UniProtQ1K6I4|THI4_NEUCR Thiamine thiazole synthase (Gene Name=NCU06110)

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