Structure of PDB 4hkv Chain A Binding Site BS03
Receptor Information
>4hkv Chain A (length=446) Species:
69011
(Pseudomonas sp. C18) [
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MNYNNKILVSESGLSQKHLIHGDEELFQHELKTIFARNWLFLTHDSLIPA
PGDYVTAKMGIDEVIVSRQNDGSIRAFLNVCRHRGKTLVSVEAGNAKGFV
CSYHGWGFGSNGELQSVPFEKDLYGESLNKKCLGLKEVARVESFHGFIYG
CFDQEAPPLMDYLGDAAWYLEPMFKHSGGLELVGPPGKVVIKANWKAPAE
NFVGDAYHVGWTHASSLRSGESIFSSLAGNAALPPEGAGLQMTSKYGSGM
GVLWDGYSGVHSADLVPELMAFGGAKQERLNKEIGDVRARIYRSHLNCTV
FPNNSMLTCSGVFKVWNPIDANTTEVWTYAIVEKDMPEDLKRRLADSVQR
TFGPAGFWESDDNDNMETASQNGKKYQSRDSDLLSNLGFGEDVYGDAVYP
GVVGKSAIGETSYRGFYRAYQAHVSSSNWAEFEHASSTWHTELTKT
Ligand information
Ligand ID
UNU
InChI
InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
InChIKey
KXDAEFPNCMNJSK-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1ccc(cc1)C(=O)N
ACDLabs 10.04
O=C(N)c1ccccc1
CACTVS 3.341
NC(=O)c1ccccc1
Formula
C7 H7 N O
Name
BENZAMIDE
ChEMBL
CHEMBL267373
DrugBank
ZINC
ZINC000000152996
PDB chain
4hkv Chain A Residue 1006 [
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Receptor-Ligand Complex Structure
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PDB
4hkv
Naphthalene 1,2-Dioxygenase bound to benzamide
Resolution
1.65 Å
Binding residue
(original residue number in PDB)
N201 H208 H295 N297
Binding residue
(residue number reindexed from 1)
N201 H208 H295 N297
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
H104 D205 H208 H213 D362
Catalytic site (residue number reindexed from 1)
H104 D205 H208 H213 D362
Enzyme Commision number
1.14.12.12
: naphthalene 1,2-dioxygenase.
Gene Ontology
Molecular Function
GO:0005506
iron ion binding
GO:0018625
naphthalene 1,2-dioxygenase activity
GO:0046872
metal ion binding
GO:0051213
dioxygenase activity
GO:0051537
2 iron, 2 sulfur cluster binding
Biological Process
GO:0009056
catabolic process
GO:0044237
cellular metabolic process
View graph for
Molecular Function
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Biological Process
External links
PDB
RCSB:4hkv
,
PDBe:4hkv
,
PDBj:4hkv
PDBsum
4hkv
PubMed
28989720
UniProt
P0A111
|NDOB_PSEU8 Naphthalene 1,2-dioxygenase system, large oxygenase component (Gene Name=doxB)
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