Structure of PDB 1kph Chain A Binding Site BS02

Receptor Information
>1kph Chain A (length=283) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKPHFANVQAHYDLSDDFFRLFLDPTQTYSCAYFERDDMTLQEAQIAKID
LALGKLGLQPGMTLLDVGCGWGATMMRAVEKYDVNVVGLTLSKNQANHVQ
QLVANSENLRSKRVLLAGWEQFDEPVDRIVSIGAFEHFGHERYDAFFSLA
HRLLPADGVMLLHTITGLHPKEIHERGLPMSFTFARFLKFIVTEIFPGGR
LPSIPMVQECASANGFTVTRVQSLQPHYAKTLDLWSAALQANKGQAIALQ
SEEVYERYMKYLTGCAEMFRIGYIDVNQFTCQK
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 A Residue 1900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 G72 G74 T94 L95 Q99 G122 W123 E124 I136 A138 H141 F142
Binding residue
(residue number reindexed from 1)		V8 Y12 T28 G68 G70 T90 L91 Q95 G118 W119 E120 I132 A134 H137 F138
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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