Structure of PDB 6hsp Chain B Binding Site BS01

Receptor Information
>6hsp Chain B (length=389) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRVFVIGVGMTKFEKPGARDIDYPDMAKEAGQRALADAGIKYSAIQQACV
GYVYGDSTCGQRAIYHSLGLSGIPIINVNNNCSTGSTALFMGRQLIQGGL
ADCVLALGFEKMEYMDRTNPMDKHMEVMINRYGLAAVPAAPQMFGNAGRE
HMEKYGTKPEHFAKVAWKNHKHSTNNPYSQFQDEYSLEQVIDSRKVFEFL
TLLQCCPTSDGAGAAVLASESFVRRNGLEKKAVEIVAQEMVTDLSTTFEE
NSCMKMVGYDMTRLAAERCYDTAGVKPSDVDVIELHDCFSANELITYEAL
GLCPEGKAGELIDRGDNTYGGKWVINPSGGLISKGHPLGATGLAQCAELC
WQLRAEAGPRQVPGAKLALQHNIGLGGAVVVTLYKMGFP
Ligand information
Ligand IDCO8
InChIInChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
InChIKeyKQMZYOXOBSXMII-CECATXLMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
CACTVS 3.341CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
CACTVS 3.341CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
FormulaC29 H50 N7 O17 P3 S
NameOCTANOYL-COENZYME A
ChEMBL
DrugBankDB02910
ZINCZINC000096014975
PDB chain6hsp Chain B Residue 502 [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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PDB6hsp The peroxisomal zebrafish SCP2-thiolase (type-1) is a weak transient dimer as revealed by crystal structures and native mass spectrometry.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		K20 Y59 F193 R206 L214 C217 C218 P219 L350
Binding residue
(residue number reindexed from 1)		K15 Y54 F181 R194 L202 C205 C206 P207 L338
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.1.155: acetyl-CoA C-myristoyltransferase.
2.3.1.16: acetyl-CoA C-acyltransferase.
2.3.1.176: propanoyl-CoA C-acyltransferase.
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:6hsp, PDBe:6hsp, PDBj:6hsp
PDBsum6hsp
PubMed30573650
UniProtQ6P4V5

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