Structure of PDB 2r9e Chain C Binding Site BS02

Receptor Information
>2r9e Chain C (length=379) Species: 2303 (Thermoplasma acidophilum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EISKGLEDVNIKWTRLTTIDGNKGILRYGGYSVEDIIASGAQDEEIQYLF
LYGNLPTEQELRKYKETVQKGYKIPDFVINAIRQLPRESDAVAMQMAAVA
AMAASETKFKWNKDTDRDVAAEMIGRMSAITVNVYRHIMNMPAELPKPSD
SYAESFLNAAFGRKATKEEIDAMNTALILYTDHEVPASTTAGLVAVSTLS
DMYSGITAALAALKGPLHGGAAEAAIAQFDEIKDPAMVEKWFNDNIINGK
KRLMGFGHRVYKTYDPRAKIFKGIAEKLSSKKPEVHKVYEIATKLEDFGI
KAFGSKGIYPNTDYFSGIVYMSIGFPLRNNIYTALFALSRVTGWQAHFIE
YVEEQQRLIRPRAVYVGPAERKYVPIAER
Ligand information
Ligand IDSDX
InChIInChI=1S/C28H46N7O22P3/c1-27(2,21(41)24(42)31-7-5-16(37)30-6-3-4-14(36)8-28(45,26(43)44)9-17(38)39)11-54-60(51,52)57-59(49,50)53-10-15-20(56-58(46,47)48)19(40)25(55-15)35-13-34-18-22(29)32-12-33-23(18)35/h12-13,15,19-21,24-25,31,40-42,45H,3-11H2,1-2H3,(H,30,37)(H,38,39)(H,43,44)(H,49,50)(H,51,52)(H2,29,32,33)(H2,46,47,48)/t15-,19-,20-,21+,24+,25-,28-/m1/s1
InChIKeyJCKIRWYQPYQCEC-LWCHDFGBSA-N
SMILES
SoftwareSMILES
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@H](O)NCCC(=O)NCCCC(=O)C[C@@](O)(CC(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(O)(CC(=O)O)CC(=O)CCCNC(=O)CCNC(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)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)[CH](O)NCCC(=O)NCCCC(=O)C[C](O)(CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(NCCC(=O)NCCCC(=O)CC(CC(=O)O)(C(=O)O)O)O)O
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@@H](NCCC(=O)NCCCC(=O)C[C@@](CC(=O)O)(C(=O)O)O)O)O
FormulaC28 H46 N7 O22 P3
Names-citryldethia Coenzyme A
ChEMBL
DrugBank
ZINCZINC000263620588
PDB chain2r9e Chain D Residue 703 [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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PDB2r9e Snapshots of Intermediates in the Condensation Reaction Catalyzed by Citrate Synthase
Resolution1.95 Å
Binding residue
(original residue number in PDB)		R361 R364
Binding residue
(residue number reindexed from 1)		R357 R360
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S192 H222 H262 R271 D317
Catalytic site (residue number reindexed from 1) S188 H218 H258 R267 D313
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2r9e, PDBe:2r9e, PDBj:2r9e
PDBsum2r9e
PubMed
UniProtP21553|CISY_THEAC Citrate synthase (Gene Name=gltA)

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