Structure of PDB 4c2j Chain A Binding Site BS01

Receptor Information
>4c2j Chain A (length=393) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMALLRGVFVVAAKRTPFGAYGGLLKDFTATDLSEFAAKAALSAGKVSPE
TVDSVIMGNVLQSSSDAIYLARHVGLRVGIPKETPALTINRLCGSGFQSI
VNGCQEICVKEAEVVLCGGTESMSQAPYCVRNVRFGTKLGSDIKLEDSLW
VSLTDQHVQLPMAMTAENLAVKHKISREECDKYALQSQQRWKAANDAGYF
NDEMAPIEVKKQTMQVDEHARPQTTLEQLQKLPPVFKKDGTVTAGNASGV
ADGAGAVIIASEDAVKKHNFTPLARIVGYFVSGCDPSIMGIGPVPAISGA
LKKAGLSLKDMDLVEVNEAFAPQYLAVERSLDLDISKTNVNGGAIALGHP
LGGSGSRITAHLVHELRRRGGKYAVGSACIGGGQGIAVIIQST
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 chain4c2j Chain A Residue 1402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c2j The Crystal Structure of Human Mitochondrial 3-Ketoacyl-Coa Thiolase (T1): Insight Into the Reaction Mechanism of its Thiolase and Thioesterase Activities
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W149 M161 R224 L235 A247 S251 F323 H352
Binding residue
(residue number reindexed from 1)		W150 M162 R221 L232 A244 S248 F320 H349
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) C92 H352 C382 G384
Catalytic site (residue number reindexed from 1) C93 H349 C379 G381
Enzyme Commision number 2.3.1.16: acetyl-CoA C-acyltransferase.
2.3.1.9: acetyl-CoA C-acetyltransferase.
3.1.2.-
3.1.2.1: acetyl-CoA hydrolase.
3.1.2.2: palmitoyl-CoA hydrolase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003985 acetyl-CoA C-acetyltransferase activity
GO:0003986 acetyl-CoA hydrolase activity
GO:0003988 acetyl-CoA C-acyltransferase activity
GO:0005515 protein binding
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0016787 hydrolase activity
GO:0047617 fatty acyl-CoA hydrolase activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
GO:0006695 cholesterol biosynthetic process
GO:0071456 cellular response to hypoxia
GO:1901029 negative regulation of mitochondrial outer membrane permeabilization involved in apoptotic signaling pathway
GO:1902109 negative regulation of mitochondrial membrane permeability involved in apoptotic process
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4c2j, PDBe:4c2j, PDBj:4c2j
PDBsum4c2j
PubMed25478839
UniProtP42765|THIM_HUMAN 3-ketoacyl-CoA thiolase, mitochondrial (Gene Name=ACAA2)

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