Structure of PDB 6gqi Chain B Binding Site BS04

Receptor Information
>6gqi 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
WTEGPTSYLGVTKAGFPNMFMILGPNGPFTNLPPSIEAQVEWISDLIDKA
TREGLTTVEPTADAEREWTETCAEIANMTLFPKADSWIFGANIPGKRHAV
MFYLGGLGNYRRQLADVADGGYRGFQLRG
Ligand information
Ligand ID6NA
InChIInChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyFUZZWVXGSFPDMH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCC(=O)O
ACDLabs 10.04O=C(O)CCCCC
CACTVS 3.341CCCCCC(O)=O
FormulaC6 H12 O2
NameHEXANOIC ACID
ChEMBLCHEMBL14184
DrugBank
ZINCZINC000001529230
PDB chain6gqi Chain B Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gqi Side-Chain Pruning Has Limited Impact on Substrate Preference in a Promiscuous Enzyme.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F434 F486 L509
Binding residue
(residue number reindexed from 1)		F429 F481 L504
Annotation score1
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:6gqi, PDBe:6gqi, PDBj:6gqi
PDBsum6gqi
PubMed30687578
UniProtA0A1L1QK40

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