Structure of PDB 6boo Chain B Binding Site BS02

Receptor Information
>6boo Chain B (length=435) Species: 451804 (Aspergillus fumigatus A1163) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEPDLKTALKAVIPAKRELFKQVKERSDEVIGEVKVANVIGGMRGLKSML
WEGSVLDPEEGIRFHGKTIKDCQKELPKGTSGTEMLPEAMFWLLLTGQVP
STNQVRAFSRELAEQSHLPQHILDLIKSFPRSMHPMTQLSIAVAALNTES
KFAKAYEKGLSKADYWEPTFDDSISLLAKIPRVAALVFRPDEVDQVGTQA
LDASQDWSYNFAELLGKGGKENQDFHDLLRLYLALHGDHEGGNVSAHATH
LVGSALSDPFLSYSAGLLGLAGPLHGLAAQEVLRWILAMQDKIGTKFTDD
DVRNYLWDTLKSGRVVPGYGHGVLRKPDPRFQALMDFAATRPDVLANPVF
QLVKKNSEIAPAVLTEHGKTKNPHPNVDAASGVLFYHYGFQQPLYYTVTF
GVSRALGPLVQLIWDRALGLPIERPKSINLLGLKK
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 chain6boo Chain B Residue 503 [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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PDB6boo Comparative studies of Aspergillus fumigatus 2-methylcitrate synthase and human citrate synthase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R74 L304 H305 A308 V345 V346 P347 G348 Y349 G350 H351 K399 T400 K401 N406
Binding residue
(residue number reindexed from 1)		R44 L274 H275 A278 V315 V316 P317 G318 Y319 G320 H321 K369 T370 K371 N376
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S275 H305 H351 R360 D408
Catalytic site (residue number reindexed from 1) S245 H275 H321 R330 D378
Enzyme Commision number 2.3.3.16: citrate synthase (unknown stereospecificity).
2.3.3.5: 2-methylcitrate synthase.
Gene Ontology
Molecular Function
GO:0004108 citrate (Si)-synthase activity
GO:0016740 transferase activity
GO:0036440 citrate synthase activity
GO:0042802 identical protein binding
GO:0046912 acyltransferase activity, acyl groups converted into alkyl on transfer
GO:0050440 2-methylcitrate synthase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006099 tricarboxylic acid cycle
GO:0019629 propionate catabolic process, 2-methylcitrate cycle
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6boo, PDBe:6boo, PDBj:6boo
PDBsum6boo
PubMed31141475
UniProtB0YD89|PRPC_ASPFC 2-methylcitrate synthase, mitochondrial (Gene Name=mcsA)

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