Structure of PDB 7qos Chain A Binding Site BS03

Receptor Information
>7qos Chain A (length=352) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIVERIVNKLNENQKEKIGVELPSGKRIPEFPVSHLIRFKTWKSLDYVLK
DPEMGFGEGYMNGDIEVEGDLEEVIKRGMTLFHYDLGNDFYRLWLDKSMT
YSCAFFEDPSMSIDEAQSLKRRMIYEKLQLKEGDTLLDIGCGWGSIILES
AELYNVKSVGITLSDNQYEYVKEEIKKRGLQDKVEVYKLHYVDLPKLGRK
FNKVVSVGMFEHVGKENYETFFNTVYRVMEEGGLFLLHTIGKLHPDTQSR
WIRKYIFPGGYLPSISEIVESFRDMDFTLIDFDNWRMHYYWTLKKWKERF
YENLDKIRNMFDDRFIRMWELYLTASAVSFLIGSNYVFQTLLSKGVKDDY
PV
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 chain7qos Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qos Advances in the Structural Biology, Mechanism, and Physiology of Cyclopropane Fatty Acid Modifications of Bacterial Membranes
Resolution1.6 Å
Binding residue
(original residue number in PDB)		T134 Y135 S136 G174 G176 T196 L197 Q201 H224 Y225 V241 M243
Binding residue
(residue number reindexed from 1)		T100 Y101 S102 G140 G142 T162 L163 Q167 H190 Y191 V207 M209
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016740 transferase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0008610 lipid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7qos, PDBe:7qos, PDBj:7qos
PDBsum7qos
PubMed
UniProtO67624

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