Structure of PDB 4g55 Chain A Binding Site BS01

Receptor Information
>4g55 Chain A (length=358) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FMAQILPIRFQEHLQLQNLGINPANIGFSTLTMESDKFICIREKVGEQAQ
VVIIDMNDPSNPIRRPISADSAIMNPASKVIALKAGKTLQIFNIEMKSKM
KAHTMTDDVTFWKWISLNTVALVTDNAVYHWSMEGESQPVKMFDRHSSLA
GCQIINYRTDAKQKWLLLTGISAQQNRVVGAMQLYSVDRKVSQPIEGHAA
SFAQFKMEGNAEESTLFCFAVRGQAGGKLHIIEVGTPPTGNQPFPKKAVD
VFFPPEAQNDFPVAMQISEKHDVVFLITKYGYIHLYDLETGTCIYMNRIS
GETIFVTAPHEATAGIIGVNRKGQVLSVCVEEENIIPYITNVLQNPDLAL
RMAVRNNL
Ligand information
Ligand IDVH2
InChIInChI=1S/C20H15BrN2O3S2/c21-15-10-8-13(9-11-15)12-17-19(24)22-20(27-17)23-28(25,26)18-7-3-5-14-4-1-2-6-16(14)18/h1-11,24H,12H2,(H,22,23)
InChIKeyULFLIVGUMGQSSF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc2c(c1)cccc2S(=O)(=O)Nc3nc(c(s3)Cc4ccc(cc4)Br)O
CACTVS 3.352Oc1nc(N[S](=O)(=O)c2cccc3ccccc23)sc1Cc4ccc(Br)cc4
FormulaC20 H15 Br N2 O3 S2
NameN-[5-[(4-BROMOPHENYL)METHYL]-4-HYDROXY-1,3-THIAZOL-2-YL]NAPHTHALENE-1-SULFONAMIDE;
PITSTOP 2
ChEMBL
DrugBank
ZINCZINC000095920912
PDB chain4g55 Chain A Residue 418 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4g55 Role of the clathrin terminal domain in regulating coated pit dynamics revealed by small molecule inhibition.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		V50 I52 R64 I80 F91 K96 K98
Binding residue
(residue number reindexed from 1)		V51 I53 R65 I81 F92 K97 K99
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.92,IC50=12uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005198 structural molecule activity
Biological Process
GO:0006886 intracellular protein transport
GO:0016192 vesicle-mediated transport
Cellular Component
GO:0030130 clathrin coat of trans-Golgi network vesicle
GO:0030132 clathrin coat of coated pit

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4g55, PDBe:4g55, PDBj:4g55
PDBsum4g55
PubMed21816279
UniProtQ00610|CLH1_HUMAN Clathrin heavy chain 1 (Gene Name=CLTC)

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