Structure of PDB 7v8o Chain B Binding Site BS01

Receptor Information
>7v8o Chain B (length=529) Species: 37926 (Thermocrispum municipale) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPDLDAIVIGAGFGGIYMLHKLRNDLGLSVRVFEKGGGVGGTWYWNKYPG
AKSDTEGFVYRYSFDKELLREYDWTTRYLDQPDVLAYLEHVVERYDLARD
IQLNTEVTDAIFDEETELWRVTTAGGETLTARFLVTALGLLSRSNIPDIP
GRDSFAGRLVHTNAWPEDLDITGKRVGVIGTGSTGTQFIVAAAKMAEQLT
VFQRTPQYCVPSGNGPMDPDEVARIKQNFDSIWDQVRSSTVAFGFEESTV
EAMSVSESERQRVFQQAWDKGNGFRFMFGTFCDIATNPEANAAAAAFIRS
KIAEIVKDPETARKLTPTDLYAKRPLCNEGYYETYNRDNVSLVSLKETPI
EEIVPQGVRTSDGVVHELDVLVFATGFDAVDGNYRAMNLRGRDGRHINEH
WTEGPTSYLGVTKAGFPNMFMILGPNGPFTNTPPSIEAQVEWISDLIDKA
TREGLTTVEPTADAEREWTETCAEIANMTLFPKADSWIFGANIPGKRHAV
MFYLGGLGNYRRQLADVADGGYRGFQLRG
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain7v8o Chain B Residue 601 [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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PDB7v8o Biocatalytic Baeyer-Villiger Reactions: Uncovering the Source of Regioselectivity at Each Evolutionary Stage of a Mutant with Scrutiny of Fleeting Chiral Intermediates.
Resolution2.72 Å
Binding residue
(original residue number in PDB)		I14 G15 G17 G19 E39 K40 G46 T47 W48 W50 S58 D59 T60 Y65 V112 L143 N388 N436 T437
Binding residue
(residue number reindexed from 1)		I9 G10 G12 G14 E34 K35 G41 T42 W43 W45 S53 D54 T55 Y60 V107 L138 N383 N431 T432
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.22: cyclohexanone monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen
GO:0018667 cyclohexanone monooxygenase activity

View graph for
Molecular Function
External links
PDB RCSB:7v8o, PDBe:7v8o, PDBj:7v8o
PDBsum7v8o
PubMed
UniProtA0A1L1QK40

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