Structure of PDB 7wmm Chain A Binding Site BS01

Receptor Information
>7wmm Chain A (length=61) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAG
SIAAATGFVKK
Ligand information
Ligand ID1KI
InChIInChI=1S/C21H22BrFN2O2S/c1-14-11-17-20(13-18(14)25(2)8-10-27-9-7-23)28-21(24-17)6-4-15-3-5-19(26)16(22)12-15/h3-6,11-13,26H,7-10H2,1-2H3/b6-4+
InChIKeyDNIUWFPIILLQAU-GQCTYLIASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(CCOCCF)c1cc2sc(C=Cc3ccc(O)c(Br)c3)nc2cc1C
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1N(C)CCOCCF)sc(n2)/C=C/c3ccc(c(c3)Br)O
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1N(C)CCOCCF)sc(n2)C=Cc3ccc(c(c3)Br)O
CACTVS 3.385CN(CCOCCF)c1cc2sc(\C=C\c3ccc(O)c(Br)c3)nc2cc1C
FormulaC21 H22 Br F N2 O2 S
Name2-bromanyl-4-[(~{E})-2-[6-[2-(2-fluoranylethoxy)ethyl-methyl-amino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
ChEMBL
DrugBank
ZINC
PDB chain7wmm Chain A Residue 201 [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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PDB7wmm alpha-synuclein fibril-F0502B complex
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y39 T44 E83
Binding residue
(residue number reindexed from 1)		Y3 T8 E47
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000149 SNARE binding
GO:0000287 magnesium ion binding
GO:0000976 transcription cis-regulatory region binding
GO:0003779 actin binding
GO:0004860 protein kinase inhibitor activity
GO:0005504 fatty acid binding
GO:0005507 copper ion binding
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0005543 phospholipid binding
GO:0008198 ferrous iron binding
GO:0008270 zinc ion binding
GO:0008289 lipid binding
GO:0016491 oxidoreductase activity
GO:0019894 kinesin binding
GO:0030544 Hsp70 protein binding
GO:0042393 histone binding
GO:0042802 identical protein binding
GO:0043014 alpha-tubulin binding
GO:0043027 cysteine-type endopeptidase inhibitor activity involved in apoptotic process
GO:0046872 metal ion binding
GO:0048156 tau protein binding
GO:0051219 phosphoprotein binding
GO:0060090 molecular adaptor activity
GO:0060961 phospholipase D inhibitor activity
GO:0070840 dynein complex binding
GO:1903136 cuprous ion binding
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0001774 microglial cell activation
GO:0001921 positive regulation of receptor recycling
GO:0001956 positive regulation of neurotransmitter secretion
GO:0001963 synaptic transmission, dopaminergic
GO:0006469 negative regulation of protein kinase activity
GO:0006631 fatty acid metabolic process
GO:0006638 neutral lipid metabolic process
GO:0006644 phospholipid metabolic process
GO:0006919 activation of cysteine-type endopeptidase activity involved in apoptotic process
GO:0007006 mitochondrial membrane organization
GO:0007268 chemical synaptic transmission
GO:0007269 neurotransmitter secretion
GO:0008344 adult locomotory behavior
GO:0009410 response to xenobiotic stimulus
GO:0010040 response to iron(II) ion
GO:0010517 regulation of phospholipase activity
GO:0010642 negative regulation of platelet-derived growth factor receptor signaling pathway
GO:0014048 regulation of glutamate secretion
GO:0014059 regulation of dopamine secretion
GO:0016079 synaptic vesicle exocytosis
GO:0016082 synaptic vesicle priming
GO:0022898 regulation of transmembrane transporter activity
GO:0031115 negative regulation of microtubule polymerization
GO:0031623 receptor internalization
GO:0031648 protein destabilization
GO:0032026 response to magnesium ion
GO:0032410 negative regulation of transporter activity
GO:0032496 response to lipopolysaccharide
GO:0032769 negative regulation of monooxygenase activity
GO:0033138 positive regulation of peptidyl-serine phosphorylation
GO:0034341 response to type II interferon
GO:0034599 cellular response to oxidative stress
GO:0035493 SNARE complex assembly
GO:0035543 positive regulation of SNARE complex assembly
GO:0040012 regulation of locomotion
GO:0042416 dopamine biosynthetic process
GO:0042417 dopamine metabolic process
GO:0042775 mitochondrial ATP synthesis coupled electron transport
GO:0043030 regulation of macrophage activation
GO:0043065 positive regulation of apoptotic process
GO:0043066 negative regulation of apoptotic process
GO:0043154 negative regulation of cysteine-type endopeptidase activity involved in apoptotic process
GO:0043524 negative regulation of neuron apoptotic process
GO:0045807 positive regulation of endocytosis
GO:0045920 negative regulation of exocytosis
GO:0045921 positive regulation of exocytosis
GO:0046928 regulation of neurotransmitter secretion
GO:0048168 regulation of neuronal synaptic plasticity
GO:0048169 regulation of long-term neuronal synaptic plasticity
GO:0048488 synaptic vesicle endocytosis
GO:0048489 synaptic vesicle transport
GO:0050729 positive regulation of inflammatory response
GO:0050806 positive regulation of synaptic transmission
GO:0050808 synapse organization
GO:0050812 regulation of acyl-CoA biosynthetic process
GO:0051259 protein complex oligomerization
GO:0051262 protein tetramerization
GO:0051281 positive regulation of release of sequestered calcium ion into cytosol
GO:0051402 neuron apoptotic process
GO:0051583 dopamine uptake involved in synaptic transmission
GO:0051585 negative regulation of dopamine uptake involved in synaptic transmission
GO:0051612 negative regulation of serotonin uptake
GO:0051621 regulation of norepinephrine uptake
GO:0051622 negative regulation of norepinephrine uptake
GO:0055074 calcium ion homeostasis
GO:0060079 excitatory postsynaptic potential
GO:0060291 long-term synaptic potentiation
GO:0060732 positive regulation of inositol phosphate biosynthetic process
GO:0061024 membrane organization
GO:0070495 negative regulation of thrombin-activated receptor signaling pathway
GO:0070555 response to interleukin-1
GO:0071280 cellular response to copper ion
GO:0071872 cellular response to epinephrine stimulus
GO:0071902 positive regulation of protein serine/threonine kinase activity
GO:0097435 supramolecular fiber organization
GO:1902957 negative regulation of mitochondrial electron transport, NADH to ubiquinone
GO:1903284 positive regulation of glutathione peroxidase activity
GO:1903285 positive regulation of hydrogen peroxide catabolic process
GO:1903421 regulation of synaptic vesicle recycling
GO:1903426 regulation of reactive oxygen species biosynthetic process
GO:1904377 positive regulation of protein localization to cell periphery
GO:1904715 negative regulation of chaperone-mediated autophagy
GO:1905606 regulation of presynapse assembly
GO:1990000 amyloid fibril formation
GO:2000377 regulation of reactive oxygen species metabolic process
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005764 lysosome
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005886 plasma membrane
GO:0005938 cell cortex
GO:0015629 actin cytoskeleton
GO:0016020 membrane
GO:0016234 inclusion body
GO:0030424 axon
GO:0030426 growth cone
GO:0030672 synaptic vesicle membrane
GO:0031092 platelet alpha granule membrane
GO:0032991 protein-containing complex
GO:0042995 cell projection
GO:0043025 neuronal cell body
GO:0043679 axon terminus
GO:0045202 synapse
GO:0048471 perinuclear region of cytoplasm
GO:0098794 postsynapse
GO:0099512 supramolecular fiber

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7wmm, PDBe:7wmm, PDBj:7wmm
PDBsum7wmm
PubMed
UniProtP37840|SYUA_HUMAN Alpha-synuclein (Gene Name=SNCA)

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