Structure of PDB 6pvh Chain A Binding Site BS01

Receptor Information
>6pvh 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 IDOZ4
InChIInChI=1S/C27H33N3O2/c1-15-9-11-30-14-26-12-18-16-6-7-19-17(8-10-24(2,3)32-19)21(16)28-22(18)25(4,5)20(26)13-27(15,30)23(31)29-26/h6-8,10,15,20,28H,9,11-14H2,1-5H3,(H,29,31)/t15-,20-,26+,27+/m0/s1
InChIKeyNZXZONUAPKPCQR-CVXXBLRVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C421C(C)CCN1CC3(NC2=O)Cc5c(C(C3C4)(C)C)nc6c5ccc7OC(C=Cc67)(C)C
OpenEye OEToolkits 2.0.7C[C@H]1CCN2[C@]13C[C@@H]4[C@](C2)(Cc5c6ccc7c(c6[nH]c5C4(C)C)C=CC(O7)(C)C)NC3=O
CACTVS 3.385C[C@H]1CCN2C[C@]34Cc5c([nH]c6c5ccc7OC(C)(C)C=Cc67)C(C)(C)[C@@H]3C[C@]12C(=O)N4
OpenEye OEToolkits 2.0.7CC1CCN2C13CC4C(c5c(c6ccc7c(c6[nH]5)C=CC(O7)(C)C)CC4(C2)NC3=O)(C)C
CACTVS 3.385C[CH]1CCN2C[C]34Cc5c([nH]c6c5ccc7OC(C)(C)C=Cc67)C(C)(C)[CH]3C[C]12C(=O)N4
FormulaC27 H33 N3 O2
Name(7aS,12S,12aR,13aS)-3,3,12,14,14-pentamethyl-3,7,11,12,13,13a,14,15-octahydro-8H,10H-7a,12a-(epiminomethano)indolizino[6,7-h]pyrano[3,2-a]carbazol-16-one
ChEMBL
DrugBank
ZINC
PDB chain6pvh Chain A Residue 501 [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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PDB6pvh Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		L96 N104 F219 V221 F243 A324 G326 I395 A396 P399 L400
Binding residue
(residue number reindexed from 1)		L92 N100 F215 V217 F239 A320 G322 I391 A392 P395 L396
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:6pvh, PDBe:6pvh, PDBj:6pvh
PDBsum6pvh
PubMed31904957
UniProtL0E4H0|PHQK_PENFE FAD-dependent monooxygenase phqK (Gene Name=phqK)

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