Structure of PDB 1kph Chain B Binding Site BS02

Receptor Information
>1kph Chain B (length=285) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DELKPHFANVQAHYDLSDDFFRLFLDPTQTYSCAYFERDDMTLQEAQIAK
IDLALGKLGLQPGMTLLDVGCGWGATMMRAVEKYDVNVVGLTLSKNQANH
VQQLVANSENLRSKRVLLAGWEQFDEPVDRIVSIGAFEHFGHERYDAFFS
LAHRLLPADGVMLLHTITGLHPKEIHERGLPMSFTFARFLKFIVTEIFPG
GRLPSIPMVQECASANGFTVTRVQSLQPHYAKTLDLWSAALQANKGQAIA
LQSEEVYERYMKYLTGCAEMFRIGYIDVNQFTCQK
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain1kph Chain B Residue 2900 [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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PDB1kph Crystal structures of mycolic acid cyclopropane synthases from Mycobacterium tuberculosis
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V12 Y16 T32 S34 G72 G74 T94 L95 Q99 G122 W123 E124 I136 A138 H141 F142
Binding residue
(residue number reindexed from 1)		V10 Y14 T30 S32 G70 G72 T92 L93 Q97 G120 W121 E122 I134 A136 H139 F140
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.79: cyclopropane-fatty-acyl-phospholipid synthase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008825 cyclopropane-fatty-acyl-phospholipid synthase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0008610 lipid biosynthetic process
GO:0032259 methylation
GO:0046500 S-adenosylmethionine metabolic process
GO:0071768 mycolic acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm
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:1kph, PDBe:1kph, PDBj:1kph
PDBsum1kph
PubMed11756461
UniProtP9WPB7|CMAS1_MYCTU Cyclopropane mycolic acid synthase 1 (Gene Name=cmaA1)

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