Structure of PDB 3ai8 Chain B Binding Site BS01

Receptor Information
>3ai8 Chain B (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKLPASFDAREQWPQCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHTNA
HVSVEVSAEDLLTCCGSMCGDGCNGGYPAEAWNFWTRKGLVSGGLYESHV
GCRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKICEPGYSPTYKQDKHYGY
NSYSVSNSEKDIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVTGEMMGG
HAIRILGWGVENGTPYWLVANSWNTDWGDNGFFKILRGQDHCGIESEVVA
GIPRTD
Ligand information
Ligand IDHNQ
InChIInChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
InChIKeyRJIWZDNTCBHXAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(ccc(c2nc1)O)[N+](=O)[O-]
ACDLabs 12.01[O-][N+](=O)c1ccc(O)c2ncccc12
CACTVS 3.370Oc1ccc(c2cccnc12)[N+]([O-])=O
FormulaC9 H6 N2 O3
Name5-nitroquinolin-8-ol;
NITROXOLINE
ChEMBLCHEMBL1454910
DrugBankDB01422
ZINCZINC000015831592
PDB chain3ai8 Chain B Residue 255 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ai8 Novel mechanism of cathepsin B inhibition by antibiotic nitroxoline and related compounds
Resolution2.11 Å
Binding residue
(original residue number in PDB)		Q23 G24 S25 C26 H110 H111 C119 G121 W221
Binding residue
(residue number reindexed from 1)		Q25 G26 S27 C28 H112 H113 C121 G123 W223
Annotation score1
Binding affinityMOAD: Ki=271.8uM
PDBbind-CN: -logKd/Ki=3.81,Ki=154.4uM
BindingDB: Ki=271800nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q23 C29 H199 N219
Catalytic site (residue number reindexed from 1) Q25 C31 H201 N221
Enzyme Commision number 3.4.22.1: cathepsin B.
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:3ai8, PDBe:3ai8, PDBj:3ai8
PDBsum3ai8
PubMed21598397
UniProtP07858|CATB_HUMAN Cathepsin B (Gene Name=CTSB)

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