Structure of PDB 1dmh Chain B Binding Site BS02

Receptor Information
>1dmh Chain B (length=309) Species: 62977 (Acinetobacter baylyi ADP1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKIFNTQDVQDFLRVASGLEQEGGNPRVKQIIHRVLSDLYKAIEDLNITS
DEYWAGVAYLNQLGANQEAGLLSPGLGFDHYLDMRMDAEDAALGIENATP
RTIEGPLYVAGAPESVGYARMDDGSDPNGHTLILHGTIFDADGKPLPNAK
VEIWHANTKGFYSHFDPTGEQQAFNMRRSIITDENGQYRVRTILPAGYGC
PPEGPTQQLLNQLGRHGNRPAHIHYFVSADGHRKLTTQINVAGDPYTYDD
FAYATREGLVVDAVEHTDPEAIKANDVEGPFAEMVFDLKLTRLVDGVDNQ
VVDRPRLAV
Ligand information
Ligand IDMCT
InChIInChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
InChIKeyZBCATMYQYDCTIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)O)O
ACDLabs 10.04Oc1ccc(cc1O)C
CACTVS 3.341Cc1ccc(O)c(O)c1
FormulaC7 H8 O2
Name4-METHYLCATECHOL;
4-METHYL-1,2-BENZENEDIOL
ChEMBLCHEMBL158766
DrugBankDB04120
ZINCZINC000013512210
PDB chain1dmh Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1dmh The 1.8 A crystal structure of catechol 1,2-dioxygenase reveals a novel hydrophobic helical zipper as a subunit linker.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		P76 P108 Y164 Y200 R221 H224 H226
Binding residue
(residue number reindexed from 1)		P74 P106 Y162 Y198 R219 H222 H224
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y164 Y200 R221 H224 H226
Catalytic site (residue number reindexed from 1) Y162 Y198 R219 H222 H224
Enzyme Commision number 1.13.11.1: catechol 1,2-dioxygenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005506 iron ion binding
GO:0008199 ferric iron binding
GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0018576 catechol 1,2-dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0009056 catabolic process
GO:0009712 catechol-containing compound metabolic process
GO:0019614 catechol-containing compound catabolic process
GO:0042952 beta-ketoadipate pathway
Cellular Component
GO:0005575 cellular_component

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Biological Process
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Cellular Component
External links
PDB RCSB:1dmh, PDBe:1dmh, PDBj:1dmh
PDBsum1dmh
PubMed10801478
UniProtP07773|CATA_ACIAD Catechol 1,2-dioxygenase (Gene Name=catA)

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