Structure of PDB 5vsb Chain B Binding Site BS01
Receptor Information
>5vsb Chain B (length=334) Species:
9606
(Homo sapiens) [
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KKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVP
LALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNV
ENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGK
KNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLM
RFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHS
GDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHHCTNAY
MLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEK
Ligand information
Ligand ID
9QA
InChI
InChI=1S/C23H24ClN3O3/c24-18-7-8-19-20(14-18)25-16-27(22(19)29)15-23(30)10-12-26(13-11-23)21(28)9-6-17-4-2-1-3-5-17/h1-5,7-8,14,16,30H,6,9-13,15H2
InChIKey
CITWIBXKKHFDFM-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.385
OC1(CCN(CC1)C(=O)CCc2ccccc2)CN3C=Nc4cc(Cl)ccc4C3=O
OpenEye OEToolkits 2.0.6
c1ccc(cc1)CCC(=O)N2CCC(CC2)(CN3C=Nc4cc(ccc4C3=O)Cl)O
ACDLabs 12.01
c1ccc(cc1)CCC(N2CCC(CC2)(CN4C=Nc3cc(Cl)ccc3C4=O)O)=O
Formula
C23 H24 Cl N3 O3
Name
7-chloro-3-{[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl}quinazolin-4(3H)-one
ChEMBL
CHEMBL4867215
DrugBank
ZINC
ZINC000012187083
PDB chain
5vsb Chain B Residue 4000 [
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Receptor-Ligand Complex Structure
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PDB
5vsb
Structure-Guided Development of a Potent and Selective Non-covalent Active-Site Inhibitor of USP7.
Resolution
1.85 Å
Binding residue
(original residue number in PDB)
Y224 D295 Q297 M407 F409 M410 K420 H456 Y465 Y514
Binding residue
(residue number reindexed from 1)
Y17 D88 Q90 M200 F202 M203 K213 H249 Y258 Y300
Annotation score
1
Binding affinity
MOAD
: Kd=7.614uM
PDBbind-CN
: -logKd/Ki=5.12,Kd=7.614uM
Enzymatic activity
Catalytic site (original residue number in PDB)
N218 C223 H464 D481
Catalytic site (residue number reindexed from 1)
N11 C16 H257 D274
Enzyme Commision number
3.4.19.12
: ubiquitinyl hydrolase 1.
Gene Ontology
Molecular Function
GO:0004843
cysteine-type deubiquitinase activity
Biological Process
GO:0016579
protein deubiquitination
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Molecular Function
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Biological Process
External links
PDB
RCSB:5vsb
,
PDBe:5vsb
,
PDBj:5vsb
PDBsum
5vsb
PubMed
29056421
UniProt
Q93009
|UBP7_HUMAN Ubiquitin carboxyl-terminal hydrolase 7 (Gene Name=USP7)
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