Structure of PDB 6kjf Chain B Binding Site BS01

Receptor Information
>6kjf Chain B (length=400) Species: 500485 (Penicillium rubens Wisconsin 54-1255) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMDTTFQAAIDTGKINGAVVCATDAQGHFVYNKATGERTLLSGEKQPQQL
DDVLYLASATKLITTIAALQCVEDGLLSLDGDLSSIAPELAAKYVLTGFT
DDESPLDDPPARPITLKMLLTHSSGTSYHFLDPSIAKWRAQYANPENEKP
RLVEEMFTYPLSFQPGTGWMYGPGLDWAGRVVERVTGGTLMEFMQKRIFD
PLGITDSQFYPVTREDLRARLVDLNPSDPGALGSAVIGGGGEMNLRGRGA
FGGHGLFLTGLDFVKILRSLLANDGMLLKPAAVDNMFQQHLGPEAAASHR
AALASPLGPFFRVGTDPETKVGYGLGGLLTLEDVDGWYGERTLTWGGGLT
LTWFIDRKNNLCGVGAIQAVLPVDGDLMADLKQTFRHDIYRKYSAWKGQQ
Ligand information
Ligand IDSIM
InChIInChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
InChIKeyXWLXKKNPFMNSFA-HGQWONQESA-N
SMILES
SoftwareSMILES
CACTVS 3.352CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12
OpenEye OEToolkits 1.7.0CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)C
CACTVS 3.352CCC(C)(C)C(=O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[CH](O)C[CH](O)CC(O)=O)[CH]12
ACDLabs 10.04O=C(O)CC(O)CC(O)CCC2C(C=CC1=CC(CC(OC(=O)C(C)(C)CC)C12)C)C
OpenEye OEToolkits 1.7.0CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C
FormulaC25 H40 O6
NameSimvastatin acid;
DIMETHYL-COMPACTIN
ChEMBLCHEMBL1201391
DrugBankDB14714
ZINCZINC000003833877
PDB chain6kjf Chain B Residue 404 [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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PDB6kjf Structural insights into the catalytic mechanism of lovastatin hydrolase
Resolution2.4 Å
Binding residue
(original residue number in PDB)		A56 S57 F129 Y170 I236 E241 F309 W344 G345 G346 G347
Binding residue
(residue number reindexed from 1)		A57 S58 F130 Y171 I237 E242 F310 W345 G346 G347 G348
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.97,Kd=10.8uM
Enzymatic activity
Enzyme Commision number 3.1.1.-
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:6kjf, PDBe:6kjf, PDBj:6kjf
PDBsum6kjf
PubMed
UniProtB6H6L7|PCEST_PENRW Lovastatin esterase (Gene Name=PcEST)

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