Structure of PDB 1rp0 Chain A Binding Site BS02

Receptor Information
>1rp0 Chain A (length=278) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDLNAFTFDPIKESIVSREMTRRYMTDMITYAETDVVVVGAGSAGLSAAY
EISKNPNVQVAIIEQSVSPGGGAWLGGQLFSAMIVRKPAHLFLDEIGVAY
DEQDTYVVVKHAALFTSTIMSKLLARPNVKLFNAVAAEDLIVKGNRVGGV
VTNWALVAQNHHTQSCMDPNVMEAKIVVSSCGHDGPFGATGVKRLKSIGM
IDHVPGMKALDMNTAEDAIVRLTREVVPGMIVTGMEVAEIDGAPRMGPTF
GAMMISGQKAGQLALKALGLPNAIDGTL
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 chain1rp0 Chain A Residue 600 [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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PDB1rp0 Structure of the thiazole biosynthetic enzyme THI1 from Arabidopsis thaliana.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		V45 G46 G48 A50 E70 Q71 G77 G78 A143 S186 C187 G188 H189 D190 F193 T196 G240 M241 R251 G253 M259
Binding residue
(residue number reindexed from 1)		V39 G40 G42 A44 E64 Q65 G71 G72 A137 S180 C181 G182 H183 D184 F187 T190 G234 M235 R245 G247 M253
Annotation score5
Enzymatic activity
Enzyme Commision number 2.4.2.60: cysteine-dependent adenosine diphosphate thiazole synthase.
Gene Ontology
Biological Process
GO:0009228 thiamine biosynthetic process

View graph for
Biological Process
External links
PDB RCSB:1rp0, PDBe:1rp0, PDBj:1rp0
PDBsum1rp0
PubMed16912043
UniProtQ38814|THI4_ARATH Thiamine thiazole synthase, chloroplastic (Gene Name=THI1)

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