Structure of PDB 1ixe Chain B Binding Site BS01

Receptor Information
>1ixe Chain B (length=370) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VARGLEGVLFTESRMCYIDGQQGKLYYYGIPIQELAEKSSFEETTFLLLH
GRLPRRQELEEFSAALARRRALPAHLLESFKRYPVSAHPMSFLRTAVSEF
GMLDPTEGDISREALYEKGLDLIAKFATIVAANKRLKEGKEPIPPREDLS
HAANFLYMANGVEPSPEQARLMDAALILHAEHGFNASTFTAIAAFSTETD
LYSAITAAVASLKGPRHGGANEAVMRMIQEIGTPERAREWVREKLAKKER
IMGMGHRVYKAFDPRAGVLEKLARLVAESKEYQILKIVEEEAGKVLNPRG
IYPNVDFYSGVVYSDLGFSLEFFTPIFAVARISGWVGHILEYQELDNRLL
RPGAKYVGELDVPYVPLEAR
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain1ixe Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ixe Structural comparison between the open and closed forms of citrate synthase from Thermus thermophilus HB8.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R218 A222 R252 I253 G255 M256 G257 R259 L302 I307 N310 D312
Binding residue
(residue number reindexed from 1)		R216 A220 R250 I251 G253 M254 G255 R257 L296 I301 N304 D306
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S189 H219 H258 R267 D312
Catalytic site (residue number reindexed from 1) S187 H217 H256 R265 D306
Enzyme Commision number 2.3.3.16: citrate synthase (unknown stereospecificity).
Gene Ontology
Molecular Function
GO:0004108 citrate (Si)-synthase activity
GO:0016740 transferase activity
GO:0036440 citrate synthase activity
GO:0046912 acyltransferase activity, acyl groups converted into alkyl on transfer
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006099 tricarboxylic acid cycle
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ixe, PDBe:1ixe, PDBj:1ixe
PDBsum1ixe
PubMed27493854
UniProtQ5SIM6

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