Structure of PDB 4aq6 Chain L Binding Site BS02

Receptor Information
>4aq6 Chain L (length=425) Species: 160488 (Pseudomonas putida KT2440) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LHYLSGFGNEFASEALPGALPVGQNSPQKAPYGLYAELLSGTAFTMARSE
LRRTWLYRIRPSALHPRFERLARQPLGGPLGGINPNRLRWSPQPIPAEPT
DFIEGWLPMAANAGAEKPAGVSIYIYRANRSMERVFFNADGELLLVPEQG
RLRIATELGVMEVEPLEIAVIPRGMKFRVELLDGQARGYIAENHGAPLRL
PDLGPIGSNGLANPRDFLTPVAHYEEAEGPVQLVQKFLGEHWACELQHSP
LDVVAWHGSNVPYKYDLRRFNTIGTVSFDHPDPSIFTVLTSPTSVHGMAN
MDFVIFPPRWMVAENTFRPPWFHRNLMNEFMGLINGAYDAKAEGFLPGGA
SLHGVMSAHGPDAETCEKAIAADLAPHKIDNTMAFMFETSQVLRPSLQAL
ECPQLQADYDSCWATLPSTFNPNRR
Ligand information
Ligand IDOMD
InChIInChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
InChIKeyIGMNYECMUMZDDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1O)CC(=O)O)O
CACTVS 3.341OC(=O)Cc1cc(O)ccc1O
ACDLabs 10.04O=C(O)Cc1cc(O)ccc1O
FormulaC8 H8 O4
Name2-(3,6-DIHYDROXYPHENYL)ACETIC ACID;
HOMOGENTISIC ACID
ChEMBL
DrugBankDB08327
ZINCZINC000000388428
PDB chain4aq6 Chain L Residue 838 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4aq6 Visualizing the Substrate-, Superoxo-, Alkylperoxo- and Product-Bound States at the Non-Heme Fe(II) Site of Homogentisate Dioxygenase
Resolution1.98 Å
Binding residue
(original residue number in PDB)		H288 P291 P328 W329 H331 E337 M339 Y346 H367
Binding residue
(residue number reindexed from 1)		H280 P283 P320 W321 H323 E329 M331 Y338 H359
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H288 H331 E337 H361 H367
Catalytic site (residue number reindexed from 1) H280 H323 E329 H353 H359
Enzyme Commision number 1.13.11.5: homogentisate 1,2-dioxygenase.
Gene Ontology
Molecular Function
GO:0000976 transcription cis-regulatory region binding
GO:0001217 DNA-binding transcription repressor activity
GO:0004411 homogentisate 1,2-dioxygenase activity
GO:0005506 iron ion binding
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0006520 amino acid metabolic process
GO:0006559 L-phenylalanine catabolic process
GO:0006570 tyrosine metabolic process
GO:0006572 tyrosine catabolic process
GO:0045892 negative regulation of DNA-templated transcription
Cellular Component
GO:0005737 cytoplasm
GO:0032993 protein-DNA complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4aq6, PDBe:4aq6, PDBj:4aq6
PDBsum4aq6
PubMed23858455
UniProtQ88E47|HGD_PSEPK Homogentisate 1,2-dioxygenase (Gene Name=hmgA)

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