Structure of PDB 5mq6 Chain A Binding Site BS02

Receptor Information
>5mq6 Chain A (length=636) Species: 78579 (Thermothelomyces thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEDLKLHQLSQKYTAEAAKRFRPEGLGQFIRLKEVGNERFRALAEDPWVD
HAALNAKEPVKDGSRYKFIILGAGYGGLLYAVRLAEAGLASGPDDILMVD
AAGGFGGTWWWNRYPGLHCDVESYSYMPLLEETGYIPKSKYAAGPELLEH
AYRIATQWKLHDKALFRSNVKTIRWDDESRLWSLEVTEGRGPGQQSRELK
LQARYVLLASGILTNPQVPKIPGLETFTGPVFHTARWNYDVTGGSPTDEA
LNRLEGKRVGIIGTGATAIQVVPKLAKYAKELYVFQRTPSGVWWRGQRPT
DPVEWKTKIARKKGWQRERMLNLDSYLTDAAEEGQENMVADGWTEMPAFS
AVIGSPRHGIVEPTPEKIAEHLGRLYKLDLPHAEQVRARTDSIVKDPKTA
AKLKAWYPTWCKRPTFSDEYLQTFNLPNVHLVDTDGKGVDAANPSGLVVA
DKEYPLDILVLSTGYVTPSIGGGSPAVRTGVDIYGRGGKSLDDKWQTHGA
ATLHGVCSNGFPNLFFTPLSQSSQAANNAFTLDVGTEHIVQVIKTAEDRV
DGDALVEVTSEAEEAWSFEIMKHAGWFASVTGCTPGYITSEGEAPMEMAK
RARSGNLSQGMASYMKLLQEYRADGSLKGFDISSRA
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain5mq6 Chain A Residue 701 [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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PDB5mq6 Polycyclic Ketone Monooxygenase from the Thermophilic Fungus Thermothelomyces thermophila: A Structurally Distinct Biocatalyst for Bulky Substrates.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F42 I275 G276 T277 G278 T280 R300 T301 K425 R426 G451 S475 T476 G477 Y600
Binding residue
(residue number reindexed from 1)		F29 I262 G263 T264 G265 T267 R287 T288 K412 R413 G438 S462 T463 G464 Y587
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:5mq6, PDBe:5mq6, PDBj:5mq6
PDBsum5mq6
PubMed28010060
UniProtG2QA95

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