Structure of PDB 6pvf Chain A Binding Site BS02

Receptor Information
>6pvf Chain A (length=444) Species: 70095 (Penicillium fellutanum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEEVQVIIVGLGIVGLAAAIECREKGHSVHAFEKSNILKSIGDCIGLQSN
ATRIIKRWGDGAVHEALRPWIVSSKEIRIHNSSGRLIIRQDLSEVCEQPN
YLLPRSELIRVMYEHALKIGVEISLGVEVCEPSEDEEGASVVALTRDGER
QIVRGDFIICSDGVHSKMRKAIMPQPVEPRPSGYAAFRALVDTETLKGDP
EASWVFEGVEENDRFDVFFLSGAQIALQSCNKGKVFSWFCIHQDTRNLLD
VWTSPADPNEMLDLIKVWPIGQRLWSVIRHTQPQKFINYPLLNHKPLDHW
VSSHGRLILIGDAAHPLSPAAGQGASQGIEDANVLATSLSLAGRQRVSLA
LHVAERIRYARASAVQLISHRVNEGWRNQDWDAYEPNEQNIASLPLETWI
YGHDSQAYTEQEFEMVVRAVQEGEEYHATNLPDKLRVQLGIRNV
Ligand information
Ligand IDMB5
InChIInChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1
InChIKeyDXPVAKSJZFQGSS-DQLDELGASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c6ccc(Cl)cc6[nH]c15)NC4=O
OpenEye OEToolkits 2.0.6CC1(c2c(c3ccc(cc3[nH]2)Cl)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C
OpenEye OEToolkits 2.0.6CC1(c2c(c3ccc(cc3[nH]2)Cl)CC45C1CC6(CCCN6C4)C(=O)N5)C
CACTVS 3.385CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c6ccc(Cl)cc6[nH]c15)NC4=O
ACDLabs 12.01N2C(=O)C61CCCN1CC23C(C(c5c(C3)c4c(cc(cc4)Cl)n5)(C)C)C6
FormulaC21 H24 Cl N3 O
Name(5aS,12aS,13aS)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one;
malbrancheamide B
ChEMBLCHEMBL461147
DrugBank
ZINCZINC000040860697
PDB chain6pvf Chain A 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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PDB6pvf Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		Q52 F219 V221 F243 A324 G326 I395 A396 P399
Binding residue
(residue number reindexed from 1)		Q48 F215 V217 F239 A320 G322 I391 A392 P395
Annotation score1
Enzymatic activity
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:6pvf, PDBe:6pvf, PDBj:6pvf
PDBsum6pvf
PubMed31904957
UniProtL0E4H0|PHQK_PENFE FAD-dependent monooxygenase phqK (Gene Name=phqK)

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