Structure of PDB 7b1k Chain A Binding Site BS01

Receptor Information
>7b1k Chain A (length=200) Species: 243232 (Methanocaldococcus jannaschii DSM 2661) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFSIRKIITISDYVTMLNIITGLLAILLNSFSLIYLSIIFDSLDGYVARK
TGTVSDFGAELDSISDVVSFGVAPAYLLYNNFESNLALISAIIFCLCGAL
RLARFGILNVKGFIGLPIPAGALLLVGFCQLINSYLINSILAILIGLLMI
SDIKYPKYPNKIFIYIFAVSLCLAIVGIPHFALMLCLIYAIYGIIKYIRG
Ligand information
Ligand ID58A
InChIInChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h17-20,35-36,40-41,45-47,54-55H,3-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b19-17+,20-18+/t40-,41-,45-,46-,47-/m1/s1
InChIKeyWVVFFOKRFKIBHD-ZIPNUMAKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCC=CCCCCCCCC
ACDLabs 12.01O=C1N(C=CC(=N1)N)C2OC(C(C2O)O)COP(=O)(O)OP(O)(OCC(COC(CCCCCCC\C=C\CCCCCCCC)=O)OC(CCCCCCCC=[C@H]CCCCCCCC)=O)=O
OpenEye OEToolkits 1.9.2CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCC=CCCCCCCCC
CACTVS 3.385CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](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)OC(=O)CCCCCCC\C=C\CCCCCCCC
FormulaC48 H85 N3 O15 P2
Name5'-O-[(R)-{[(S)-{(2R)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine;
cytidinediphosphate-dioleoylglycerol;
CDP-1,2-dioleoyl-sn-glycerol
ChEMBL
DrugBank
ZINC
PDB chain7b1k Chain A Residue 301 [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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PDB7b1k Crystal structures of phosphatidyl serine synthase PSS reveal the catalytic mechanism of CDP-DAG alcohol O-phosphatidyl transferases
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S11 D12 T15 S42 D44 G45 R49 V54 S55 G58 A59 D62 P119 K157 F163 F167 L185 Y189 Y192
Binding residue
(residue number reindexed from 1)		S11 D12 T15 S42 D44 G45 R49 V54 S55 G58 A59 D62 P119 K157 F163 F167 L185 Y189 Y192
Annotation score2
Enzymatic activity
Enzyme Commision number 2.7.8.8: CDP-diacylglycerol--serine O-phosphatidyltransferase.
Gene Ontology
Molecular Function
GO:0003882 CDP-diacylglycerol-serine O-phosphatidyltransferase activity
GO:0016740 transferase activity
GO:0016780 phosphotransferase activity, for other substituted phosphate groups
Biological Process
GO:0008654 phospholipid biosynthetic process
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7b1k, PDBe:7b1k, PDBj:7b1k
PDBsum7b1k
PubMed
UniProtQ58609|PSS_METJA CDP-diacylglycerol--serine O-phosphatidyltransferase (Gene Name=pssA)

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