Structure of PDB 6qlm Chain B Binding Site BS01

Receptor Information
>6qlm Chain B (length=216) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLS
PQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYN
PTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGV
YYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARN
KNNACGIANLASFPKM
Ligand information
Ligand IDHFH
InChIInChI=1S/C27H36FN5O4S/c1-16(2)12-20(26(36)33-13-19(28)24-23(33)22(34)14-37-24)29-25(35)18-6-4-17(5-7-18)21-15-38-27(30-21)32-10-8-31(3)9-11-32/h4-7,15-16,19-20,22-24,34H,8-14H2,1-3H3,(H,29,35)/t19-,20-,22-,23+,24+/m0/s1
InChIKeyBJRXVCXTMWVZKF-KVFBUXGHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N1C[C@@H]([C@@H]2[C@H]1[C@H](CO2)O)F)NC(=O)c3ccc(cc3)c4csc(n4)N5CCN(CC5)C
CACTVS 3.385CC(C)C[CH](NC(=O)c1ccc(cc1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[CH](F)[CH]5OC[CH](O)[CH]45
CACTVS 3.385CC(C)C[C@H](NC(=O)c1ccc(cc1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[C@H](F)[C@H]5OC[C@H](O)[C@@H]45
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)N1CC(C2C1C(CO2)O)F)NC(=O)c3ccc(cc3)c4csc(n4)N5CCN(CC5)C
FormulaC27 H36 F N5 O4 S
Name~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{S},6~{a}~{S})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain6qlm Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qlm Successful development of 3-oxohexahydrofuropyrrole amino acid amides as inhibitors of Cathepsin-K.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		G23 C25 E59 N60 D61 G64 G65 G66 Y67 N161
Binding residue
(residue number reindexed from 1)		G24 C26 E60 N61 D62 G65 G66 G67 Y68 N162
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H162 N182
Catalytic site (residue number reindexed from 1) Q20 C26 H163 N183
Enzyme Commision number 3.4.22.38: cathepsin K.
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:6qlm, PDBe:6qlm, PDBj:6qlm
PDBsum6qlm
PubMed
UniProtP43235|CATK_HUMAN Cathepsin K (Gene Name=CTSK)

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