Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

Structure of PDB 4h4d Chain B Binding Site BS02

Receptor Information >4h4d Chain B (length=310) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] MQILLANPRGFCAGVDRAISIVENALAIYGAPIYVRHEVVHNRYVVDSLR ERGAIFIEQISEVPDGAILIFSAHGVSQAVRNEAKSRDLTVFDATCPLVT KVHMEVARASRRGEESILIGHAGHPEVEGTMGQYSNPEGGMYLVESPDDV WKLTVKNEEKLSFMTQTTLSVDDTSDVIDALRKRFPKIVGPRKDDICYAT TNRQEAVRALAEQAEVVLVVGSKNSSNSNRLAELAQRMGKRAFLIDDAKD IQEEWVKEVKCVGVTAGASAPDILVQNVVARLQQLGGGEAIPLEGREENI VFEVPKELRV

Ligand information Ligand ID 10E InChI InChI=1S/C5H13NO7P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2H,3-4,6H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+ InChIKey SZAMOALLMIAULD-GORDUTHDSA-N SMILES Software SMILES OpenEye OEToolkits 1.7.6 C/C(=C\COP(=O)(O)OP(=O)(O)O)/CN ACDLabs 12.01 O=P(O)(O)OP(=O)(OC\C=C(/C)CN)O OpenEye OEToolkits 1.7.6 CC(=CCOP(=O)(O)OP(=O)(O)O)CN CACTVS 3.370 CC(CN)=CCO[P](O)(=O)O[P](O)(O)=O CACTVS 3.370 C\C(CN)=C/CO[P](O)(=O)O[P](O)(O)=O Formula C5 H13 N O7 P2 Name (2E)-4-amino-3-methylbut-2-en-1-yl trihydrogen diphosphate ChEMBL DrugBank ZINC ZINC000098207908 PDB chain 4h4d Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 4h4d Structures of Fluoro, Amino, and Thiol Inhibitors Bound to the [Fe(4) S(4) ] Protein IspH. Resolution 1.35 Å Binding residue (original residue number in PDB) V40 H41 A73 H74 H124 E126 S225 S226 N227 S269 Binding residue (residue number reindexed from 1) V40 H41 A73 H74 H124 E126 S225 S226 N227 S269 Annotation score 3 Binding affinity MOAD: ic50=0.15uM

Enzymatic activity Enzyme Commision number 1.17.7.4: 4-hydroxy-3-methylbut-2-enyl diphosphate reductase.

Gene Ontology Molecular Function GO:0016491 oxidoreductase activity GO:0042380 hydroxymethylbutenyl pyrophosphate reductase activity GO:0046872 metal ion binding GO:0051538 3 iron, 4 sulfur cluster binding GO:0051539 4 iron, 4 sulfur cluster binding GO:0051745 4-hydroxy-3-methylbut-2-enyl diphosphate reductase activity

	Biological Process
GO:0008299	isoprenoid biosynthetic process
GO:0016114	terpenoid biosynthetic process
GO:0019288	isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway
GO:0050992	dimethylallyl diphosphate biosynthetic process

	Cellular Component
GO:0005829	cytosol

View graph for Molecular Function

View graph for Biological Process

View graph for Cellular Component