Structure of PDB 8hid Chain D Binding Site BS01

Receptor Information
>8hid Chain D (length=498) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDPASDQMQHWKEQRAAQKADVLTTGAGNPVGDKLNVITVGPRGPLLVQD
VVFTDEMAHFDRERIPERVVHAKGAGAFGYFEVTHDITKYSKAKVFEHIG
KKTPIAVRFSTVAGESGSADTVRDPRGFAVKFYTEDGNWDLVGNNTPIFF
IRDPILFPSFIHSQKRNPQTHLKDPDMVWDFWSLRPESLHQVSFLFSDRG
IPDGHRHMNGYGSHTFKLVNANGEAVYCKFHYKTDQGIKNLSVEDAARLS
QEDPDYGIRDLFNAIATGKYPSWTFYIQVMTFNQAETFPFNPFDLTKVWP
HKDYPLIPVGKLVLNRNPVNYFAEVEQIAFDPSNMPPGIEASPDKMLQGR
LFAYPDTHRHRLGPNYLHIPVNCPYRARVANYQRDGPMCMQDNQGGAPNY
YPNSFGAPEQQPSALEHSIQYSGEVRRFNTANDDNVTQVRAFYVNVLNEE
QRKRLCENIAGHLKDAQIFIQKKAVKNFTEVHPDYGSHIQALLDKYNA
Ligand information
Ligand IDLLR
InChIInChI=1S/C12H21BrN4S/c1-3-17(4-2)11-6-5-9(7-10(11)13)8-15-16-12(14)18/h5-7,12,15-16,18H,3-4,8,14H2,1-2H3/t12-/m0/s1
InChIKeyRUDWDGHIPWUJQP-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc(cc1Br)CNNC(N)S
CACTVS 3.385CCN(CC)c1ccc(CNN[C@H](N)S)cc1Br
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc(cc1Br)CNN[C@H](N)S
CACTVS 3.385CCN(CC)c1ccc(CNN[CH](N)S)cc1Br
FormulaC12 H21 Br N4 S
Name(~{S})-azanyl-[2-[[3-bromanyl-4-(diethylamino)phenyl]methyl]hydrazinyl]methanethiol
ChEMBL
DrugBank
ZINC
PDB chain8hid Chain D Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8hid A catalase inhibitor: Targeting the NADPH-binding site for castration-resistant prostate cancer therapy.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F198 R203 Y215 K237 V450
Binding residue
(residue number reindexed from 1)		F194 R199 Y211 K233 V446
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.1.6: catalase.
Gene Ontology
Molecular Function
GO:0004046 aminoacylase activity
GO:0004096 catalase activity
GO:0004601 peroxidase activity
GO:0016209 antioxidant activity
GO:0016684 oxidoreductase activity, acting on peroxide as acceptor
GO:0019899 enzyme binding
GO:0020037 heme binding
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0050661 NADP binding
Biological Process
GO:0000302 response to reactive oxygen species
GO:0001649 osteoblast differentiation
GO:0001657 ureteric bud development
GO:0001666 response to hypoxia
GO:0001822 kidney development
GO:0006641 triglyceride metabolic process
GO:0006979 response to oxidative stress
GO:0008203 cholesterol metabolic process
GO:0009060 aerobic respiration
GO:0009410 response to xenobiotic stimulus
GO:0009411 response to UV
GO:0009636 response to toxic substance
GO:0009642 response to light intensity
GO:0009650 UV protection
GO:0010193 response to ozone
GO:0010288 response to lead ion
GO:0014823 response to activity
GO:0014854 response to inactivity
GO:0020027 hemoglobin metabolic process
GO:0032355 response to estradiol
GO:0032868 response to insulin
GO:0033189 response to vitamin A
GO:0033197 response to vitamin E
GO:0033591 response to L-ascorbic acid
GO:0042542 response to hydrogen peroxide
GO:0042744 hydrogen peroxide catabolic process
GO:0043066 negative regulation of apoptotic process
GO:0045471 response to ethanol
GO:0046686 response to cadmium ion
GO:0051781 positive regulation of cell division
GO:0051897 positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction
GO:0055093 response to hyperoxia
GO:0061692 cellular detoxification of hydrogen peroxide
GO:0070542 response to fatty acid
GO:0071363 cellular response to growth factor stimulus
GO:0072722 response to amitrole
GO:0080184 response to phenylpropanoid
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005777 peroxisome
GO:0005778 peroxisomal membrane
GO:0005782 peroxisomal matrix
GO:0005829 cytosol
GO:0005925 focal adhesion
GO:0016020 membrane
GO:0032991 protein-containing complex
GO:0034774 secretory granule lumen
GO:0043231 intracellular membrane-bounded organelle
GO:0062151 catalase complex
GO:0070062 extracellular exosome
GO:1904813 ficolin-1-rich granule lumen

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8hid, PDBe:8hid, PDBj:8hid
PDBsum8hid
PubMed37216701
UniProtP04040|CATA_HUMAN Catalase (Gene Name=CAT)

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