Structure of PDB 3q80 Chain B Binding Site BS01

Receptor Information
>3q80 Chain B (length=218) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEVVAIVPAAGSGERLAVGVPKAFYQLDGQTLIERAVDGLLDSGVVDTVV
VAVPADRTDEARQILGHRAMIVAGGSNRTDTVNLALTVLEPEFVLVHDAA
RALTPPALVARVVEALRDGYAAVVPVLPLSDTIKAVDANGVVLGTPERAG
LRAVQTPQGFTTDLLLRSYQRLPAAEYTDDASLVEHIGGQVQVVDGDPLA
FKITTKLDLLLAQAIVRG
Ligand information
Ligand IDCDM
InChIInChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1
InChIKeyYFAUKWZNPVBCFF-XHIBXCGHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)O
CACTVS 3.341C[C@](O)(CO)[C@H](O)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N
CACTVS 3.341C[C](O)(CO)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N
ACDLabs 10.04O=P(O)(OCC(O)C(O)(C)CO)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
OpenEye OEToolkits 1.5.0C[C@](CO)([C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)O
FormulaC14 H25 N3 O14 P2
Name4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL
ChEMBLCHEMBL1231708
DrugBankDB03687
ZINCZINC000008419042
PDB chain3q80 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q80 Crystal Structure of Mycobacterium tuberculosis 2-C-methyl-D-erythritol 4-phosphate cytidyltransferase (IspD): a candidate antitubercular drug target
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T141 R157
Binding residue
(residue number reindexed from 1)		T132 R148
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.60: 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0002135 CTP binding
GO:0003824 catalytic activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016779 nucleotidyltransferase activity
GO:0030145 manganese ion binding
GO:0050518 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase activity
GO:0070567 cytidylyltransferase activity
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0019288 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway
GO:0051484 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway involved in terpenoid biosynthetic process
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3q80, PDBe:3q80, PDBj:3q80
PDBsum3q80
PubMed
UniProtP9WKG9|ISPD_MYCTU 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase (Gene Name=ispD)

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