Structure of PDB 3u9s Chain J Binding Site BS01

Receptor Information
>3u9s Chain J (length=537) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMAILHTQINPRSAEFAANAATMLEQVNALRTLLGRIHEGGGSAAQARH
SARGKLLVRERINRLLDPGSPFLELSALAAHEVYGEEVAAAGIVAGIGRV
EGVECMIVGNDATVKGGTYYPLTVKKHLRAQAIALENRLPCIYLVDSGGA
NLPRQDEVFPDREHFGRIFFNQANMSARGIPQIAVVMGSCTAGGAYVPAM
SDETVMVREQATIFLAGPPLVKAATGEVVSAEELGGADVHCKVSGVADHY
AEDDDHALAIARRCVANLNWRKQGQLQCRAPRAPLYPAEELYGVIPADSK
QPYDVREVIARLVDGSEFDEFKALFGTTLVCGFAHLHGYPIAILANNGIL
FAEAAQKGAHFIELACQRGIPLLFLQNITGFMVGQKYEAGGIAKHGAKLV
TAVACARVPKFTVLIGGSFGAGNYGMCGRAYDPRFLWMWPNARIGVMGGE
QAAGVLAQVKREQAERAGQQLGVEEEAKIKAPILEQYEHQGHPYYSSARL
WDDGVIDPAQTREVLALALSAALNAPIEPTAFGVFRM
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 chain3u9s Chain J Residue 591 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3u9s An unanticipated architecture of the 750-kDa {alpha}6{beta}6 holoenzyme of 3-methylcrotonyl-CoA carboxylase
Resolution3.5 Å
Binding residue
(original residue number in PDB)		R74 K141 T144 A176 N177 L178 P179 T217 A218
Binding residue
(residue number reindexed from 1)		R49 K115 T118 A150 N151 L152 P153 T191 A192
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) A176 A218 G219 F407 A447 G448
Catalytic site (residue number reindexed from 1) A150 A192 G193 F381 A421 G422
Enzyme Commision number 6.4.1.4: methylcrotonoyl-CoA carboxylase.
Gene Ontology
Molecular Function
GO:0004485 methylcrotonoyl-CoA carboxylase activity
GO:0005515 protein binding
GO:0016874 ligase activity
Biological Process
GO:0006552 L-leucine catabolic process
GO:0008300 isoprenoid catabolic process
Cellular Component
GO:1905202 methylcrotonoyl-CoA carboxylase complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3u9s, PDBe:3u9s, PDBj:3u9s
PDBsum3u9s
PubMed22158123
UniProtQ9I297

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