Structure of PDB 6kjd Chain B Binding Site BS01

Receptor Information
>6kjd 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
DDVLYLAAATKLITTIAALQCVEDGLLSLDGDLSSIAPELAAKYVLTGFT
DDESPLDDPPARPITLKMLLTHSSGTSYHFLDPSIAKWRAQYANPENEKP
RLVEEMFTYPLSFQPGTGWMYGPGLDWAGRVVERVTGGTLMEFMQKRIFD
PLGITDSQFYPVTREDLRARLVDLNPSDPGALGSAVIGGGGEMNLRGRGA
FGGHGLFLTGLDFVKILRSLLANDGMLLKPAAVDNMFQQHLGPEAAASHR
AALASPLGPFFRVGTDPETKVGYGLGGLLTLEDVDGWYGERTLTWGGGLT
LTWFIDRKNNLCGVGAIQAVLPVDGDLMADLKQTFRHDIYRKYSAWKGQQ
Ligand information
Ligand IDLVA
InChIInChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
InChIKeyQLJODMDSTUBWDW-BXMDZJJMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@H](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 3.341CC[CH](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
OpenEye OEToolkits 1.5.0CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C
CACTVS 3.341CC[C@H](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
ACDLabs 10.04O=C(O)CC(O)CC(O)CCC2C(C=CC1=CC(CC(OC(=O)C(C)CC)C12)C)C
FormulaC24 H38 O6
Name(3R,5R)-7-((1R,2R,6S,8R,8AS)-2,6-DIMETHYL-8-{[(2R)-2-METHYLBUTANOYL]OXY}-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL)-3,5-DIHYDROXYHEPTANOIC ACID
ChEMBLCHEMBL1201373
DrugBankDB03785
ZINCZINC000004134473
PDB chain6kjd Chain B Residue 401 [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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PDB6kjd Structural insights into the catalytic mechanism of lovastatin hydrolase
Resolution2.299 Å
Binding residue
(original residue number in PDB)		A57 Y127 F129 Y170 I236 E241 H253 F309 G345 G347
Binding residue
(residue number reindexed from 1)		A58 Y128 F130 Y171 I237 E242 H254 F310 G346 G348
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=5.05,Kd=8.9uM
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:6kjd, PDBe:6kjd, PDBj:6kjd
PDBsum6kjd
PubMed
UniProtB6H6L7|PCEST_PENRW Lovastatin esterase (Gene Name=PcEST)

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