Structure of PDB 1diq Chain A Binding Site BS02

Receptor Information
>1diq Chain A (length=515) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVLPKGVTQGEFNKAVQKFRALLGDDNVLVESDQLVPYNKIMMPVENAAH
APSAAVTATTVEQVQGVVKICNEHKIPIWTISTGRNFGYGSAAPVQRGQV
ILDLKKMNKIIKIDPEMCYALVEPGVTFGQMYDYIQENNLPVMLSFSAPS
AIAGPVGNTMDRGVGYTPYGEHFMMQCGMEVVLANGDVYRTGMGGVPGSN
TWQIFKWGYGPTLDGMFTQANYGICTKMGFWLMPKPPVFKPFEVIFEDEA
DIVEIVDALRPLRMSNTIPNSVVIASTLWEAGSAHLTRAQYTTEPGHTPD
SVIKQMQKDTGMGAWNLYAALYGTQEQVDVNWKIVTDVFKKLGKGRIVTQ
EEAGDTQPFKYRAQLMSGVPNLQEFGLYNWRGGGGSMWFAPVSEARGSEC
KKQAAMAKRVLHKYGLDYVAEFIVAPRDMHHVIDVLYDRTNPEETKRADA
CFNELLDEFEKEGYAVYRVNTRFQDRVAQSYGPVKRKLEHAIKRAVDPNN
ILAPGRSGIDLNNDF
Ligand information
Ligand IDPCR
InChIInChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
InChIKeyIWDCLRJOBJJRNH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)O
ACDLabs 10.04Oc1ccc(cc1)C
CACTVS 3.341Cc1ccc(O)cc1
FormulaC7 H8 O
NameP-CRESOL
ChEMBLCHEMBL16645
DrugBankDB01688
ZINCZINC000000897142
PDB chain1diq Chain A Residue 798 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1diq Structures of the flavocytochrome p-cresol methylhydroxylase and its enzyme-substrate complex: gated substrate entry and proton relays support the proposed catalytic mechanism.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		Y95 Y172 W285 W394 V438
Binding residue
(residue number reindexed from 1)		Y89 Y166 W279 W388 V432
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y95 S156 D167 E177 E286 Y367 E380 Y384 S392 H436 Y473 R474 R512
Catalytic site (residue number reindexed from 1) Y89 S150 D161 E171 E280 Y361 E374 Y378 S386 H430 Y467 R468 R506
Enzyme Commision number 1.17.9.1: 4-methylphenol dehydrogenase (hydroxylating).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004458 D-lactate dehydrogenase (cytochrome) activity
GO:0008720 D-lactate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0018695 4-cresol dehydrogenase (hydroxylating) activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:1903457 lactate catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1diq, PDBe:1diq, PDBj:1diq
PDBsum1diq
PubMed10623531
UniProtP09788|DH4C_PSEPU 4-cresol dehydrogenase [hydroxylating] flavoprotein subunit (Gene Name=pchF)

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