Structure of PDB 6qyh Chain B Binding Site BS01

Receptor Information
>6qyh Chain B (length=512) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKPEDFRASTQRPFTGEEYLKSLQDGREIYIYGERVKDVTTHPAFRNAAA
SVAQLYDALHKPEMQDSLCWNTDTGSGGYTHKFFRVAKSADDLRQQRDAI
AEWSRLSYGWMGRTPDYKAAFGCALGANPGFYGQFEQNARNWYTRIQETG
LYFNHAIVNPPIDRHLPTDKVKDVYIKLEKETDAGIIVSGAKVVATNSAL
THYNMIGFNPDFALMFVAPMDADGVKLISRASYEMVAGATGSPYDYPLSS
RFDENDAILVMDNVLIPWENVLIYRDFDRCRRWTMEGGFARMYPLQACVR
LAVKLDFITALLKKSLECTGTLEFRGVQADLGEVVAWRNTFWALSDSMCS
EATPWVNGAYLPDHAALQTYRVLAPMAYAKIKNIIERNVTSGLIYLPSSA
RDLNNPQIDQYLAKYVRGSNGMDHVQRIKILKLMWDAIGSEFGGRHELYE
INYSGSQDEIRLQCLRQAQNSGNMDKMMAMVDRCLSEYDQDGWTVPHLHN
NDDINMLDKLLK
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain6qyh 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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PDB6qyh Structural and Functional Characterization of 4-Hydroxyphenylacetate 3-Hydroxylase from Escherichia coli.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		N391 E394
Binding residue
(residue number reindexed from 1)		N383 E386
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.14.9: 4-hydroxyphenylacetate 3-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0016712 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
GO:0050660 flavin adenine dinucleotide binding
GO:0052881 4-hydroxyphenylacetate 3-monooxygenase activity
Biological Process
GO:0009056 catabolic process
GO:0010124 phenylacetate catabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6qyh, PDBe:6qyh, PDBj:6qyh
PDBsum6qyh
PubMed31155821
UniProtQ57160|HPAB_ECOLX 4-hydroxyphenylacetate 3-monooxygenase oxygenase component (Gene Name=hpaB)

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