Structure of PDB 3zds Chain L Binding Site BS02

Receptor Information
>3zds Chain L (length=426) Species: 160488 (Pseudomonas putida KT2440) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLHYLSGFGNEFASEALPGALPVGQNSPQKAPYGLYAELLSGTAFTMARS
ELRRTWLYRIRPSALHPRFERLARQPLGGPLGGINPNRLRWSPQPIPAEP
TDFIEGWLPMAANAGAEKPAGVSIYIYRANRSMERVFFNADGELLLVPEQ
GRLRIATELGVMEVEPLEIAVIPRGMKFRVELLDGQARGYIAENHGAPLR
LPDLGPIGSNGLANPRDFLTPVAHYEEAEGPVQLVQKFLGEHWACELQHS
PLDVVAWHGSNVPYKYDLRRFNTIGTVSFDHPDPSIFTVLTSPTSVHGMA
NMDFVIFPPRWMVAENTFRPPWFHRNLMNEFMGLINGAYDAKAEGFLPGG
ASLHGVMSAHGPDAETCEKAIAADLAPHKIDNTMAFMFETSQVLRPSLQA
LECPQLQADYDSCWATLPSTFNPNRR
Ligand information
Ligand IDHMQ
InChIInChI=1S/C8H8O6/c9-6-1-2-8(12,14-13)5(3-6)4-7(10)11/h1-3,12-13H,4H2,(H,10,11)/t8-/m1/s1
InChIKeyWRLJTDRVSAMRQB-MRVPVSSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OO[C]1(O)C=CC(=O)C=C1CC(O)=O
CACTVS 3.385OO[C@]1(O)C=CC(=O)C=C1CC(O)=O
OpenEye OEToolkits 1.9.2C1=C[C@@](C(=CC1=O)CC(=O)O)(O)OO
OpenEye OEToolkits 1.9.2C1=CC(C(=CC1=O)CC(=O)O)(O)OO
ACDLabs 12.01O=C(O)CC1=CC(=O)C=CC1(O)OO
FormulaC8 H8 O6
Name2-[(6R)-6-(dioxidanyl)-6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl]ethanoic acid
ChEMBL
DrugBank
ZINCZINC000095921373
PDB chain3zds Chain L Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zds Visualizing the Substrate-, Superoxo-, Alkylperoxo- and Product-Bound States at the Non-Heme Fe(II) Site of Homogentisate Dioxygenase
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H288 P291 F314 P328 W329 H331 E337 M339 Y346 M394
Binding residue
(residue number reindexed from 1)		H281 P284 F307 P321 W322 H324 E330 M332 Y339 M387
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H288 H331 E337 H361 H367
Catalytic site (residue number reindexed from 1) H281 H324 E330 H354 H360
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:3zds, PDBe:3zds, PDBj:3zds
PDBsum3zds
PubMed23858455
UniProtQ88E47|HGD_PSEPK Homogentisate 1,2-dioxygenase (Gene Name=hmgA)

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