Structure of PDB 5uqu Chain B Binding Site BS01

Receptor Information
>5uqu Chain B (length=436) Species: 451804 (Aspergillus fumigatus A1163) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAEPDLKTALKAVIPAKRELFKQVKERSDEVIGEVKVANVIGGMRGLKSM
LWEGSVLDPEEGIRFHGKTIKDCQKELPKGTSGTEMLPEAMFWLLLTGQV
PSTNQVRAFSRELAEQSHLPQHILDLIKSFPRSMHPMTQLSIAVAALNTE
SKFAKAYEKGLSKADYWEPTFDDSISLLAKIPRVAALVFRPDEVDQVGTQ
ALDASQDWSYNFAELLGKGGKENQDFHDLLRLYLALHGDHEGGNVSAHAT
HLVGSALSDPFLSYSAGLLGLAGPLHGLAAQEVLRWILAMQDKIGTKFTD
DDVRNYLWDTLKSGRVVPGYGHAVLRKPDPRFQALMDFAATRPDVLANPV
FQLVKKNSEIAPAVLTEHGKTKNPHPNVDAASGVLFYHYGFQQPLYYTVT
FGVSRALGPLVQLIWDRALGLPIERPKSINLLGLKK
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 chain5uqu 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5uqu Comparative studies of Aspergillus fumigatus 2-methylcitrate synthase and human citrate synthase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R74 L304 A308 V345 V346 G348 Y349 G350 H351 A352 K399 T400 K401 N406
Binding residue
(residue number reindexed from 1)		R45 L275 A279 V316 V317 G319 Y320 G321 H322 A323 K370 T371 K372 N377
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S275 H305 H351 R360 D408
Catalytic site (residue number reindexed from 1) S246 H276 H322 R331 D379
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5uqu, PDBe:5uqu, PDBj:5uqu
PDBsum5uqu
PubMed31141475
UniProtB0YD89|PRPC_ASPFC 2-methylcitrate synthase, mitochondrial (Gene Name=mcsA)

[Back to BioLiP]