Structure of PDB 7sh0 Chain A Binding Site BS02

Receptor Information
>7sh0 Chain A (length=896) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVATNGERFPWQELRLPSVVIPLHYDLFVHPNLTSLDFVASEKIEVLVSN
ATQFIILHSKDLEITNATLQSEEDSRYMKPGKELKVLSYPAHEQIALLVP
EKLTPHLKYYVAMDFQAKLGDGFEGFYKSTYRTLGGETRILAVTDFEPTQ
ARMAFPCFDEPLFKANFSIKIRRESRHIALSNMPKVKTIELEGGLLEDHF
ETTVKMSTYLVAYIVCDFHSLSGFTSSGVKVSIYASPDKRNQTHYALQAS
LKLLDFYEKYFDIYYPLSKLDLIAIPDFAPGAMENWGLITYRETSLLFDP
KTSSASDKLWVTRVIAHELAHQWFGNLVTMEWWNDIWLNEGFAKYMELIA
VNATYPELQFDDYFLNVCFEVITKDSLNSSRPISKPAETPTQIQEMFDEV
SYNKGACILNMLKDFLGEEKFQKGIIQYLKKFSYRNAKNDDLWSSLSNSC
LEMTSNMLAFLGENAEVKEMMTTWTLQKGIPLLVVKQDGCSLRLQQERFL
QGVFQEDPEWRALQERYLWHIPLTYSTSSSNVIHRHILKSKTDTLDLPEK
TSWVKFNVDSNGYYIVHYEGHGWDQLITQLNQNHTLLRPKDRVGLIHDVF
QLVGAGRLTLDKALDMTYYLQHETSSPALLEGLSYLESFYHMMDRRNISD
ISENLKRYLLQYFKPVIDRQSWSDKGSVWDRMLRSALLKLACDLNHAPCI
QKAAELFSQWMESSGKLNIPTDVLKIVYSVGAQTTAGWNYLLEQYELSMS
SAEQNKILYALSTSKHQEKLLKLIELGMEGKVIKTQNLAALLHAIARRPK
GQQLAWDFVRENWTHLLKKFDLGSYDIRMIISGTTAHFSSKDKLQEVKLF
FESLEAQGSHLDIFQTVLETITKNIKWLEKNLPTLRTWLMVNTRHH
Ligand information
Ligand IDGIY
InChIInChI=1S/C22H22N6O5S2/c1-33-17-7-5-15(6-8-17)12-19(22(29)26-30)28-14-16(25-27-28)13-24-35(31,32)21-10-9-20(34-21)18-4-2-3-11-23-18/h2-11,14,19,24,30H,12-13H2,1H3,(H,26,29)/t19-/m0/s1
InChIKeyVCCACZUFRCVVFN-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CC(C(=O)NO)n2cc(nn2)CNS(=O)(=O)c3ccc(s3)c4ccccn4
CACTVS 3.385COc1ccc(C[CH](n2cc(CN[S](=O)(=O)c3sc(cc3)c4ccccn4)nn2)C(=O)NO)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C[C@@H](C(=O)NO)n2cc(nn2)CNS(=O)(=O)c3ccc(s3)c4ccccn4
CACTVS 3.385COc1ccc(C[C@H](n2cc(CN[S](=O)(=O)c3sc(cc3)c4ccccn4)nn2)C(=O)NO)cc1
ACDLabs 12.01O=S(=O)(NCc1cn(nn1)C(Cc1ccc(OC)cc1)C(=O)NO)c1ccc(s1)c1ncccc1
FormulaC22 H22 N6 O5 S2
Name(2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[4-({[5-(pyridin-2-yl)thiophene-2-sulfonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]propanamide
ChEMBL
DrugBank
ZINC
PDB chain7sh0 Chain A Residue 1002 [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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PDB7sh0 Discovery of the First Selective Nanomolar Inhibitors of ERAP2 by Kinetic Target-Guided Synthesis.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		P333 A335 E337 H374 E393 F450 Y455 Y892
Binding residue
(residue number reindexed from 1)		P280 A282 E284 H321 E340 F397 Y402 Y825
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.11.-
Gene Ontology
Molecular Function
GO:0004175 endopeptidase activity
GO:0004177 aminopeptidase activity
GO:0005515 protein binding
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
GO:0042277 peptide binding
GO:0046872 metal ion binding
GO:0070006 metalloaminopeptidase activity
Biological Process
GO:0002250 adaptive immune response
GO:0002474 antigen processing and presentation of peptide antigen via MHC class I
GO:0006508 proteolysis
GO:0008217 regulation of blood pressure
GO:0019885 antigen processing and presentation of endogenous peptide antigen via MHC class I
GO:0043171 peptide catabolic process
Cellular Component
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005788 endoplasmic reticulum lumen
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7sh0, PDBe:7sh0, PDBj:7sh0
PDBsum7sh0
PubMed35904863
UniProtQ6P179|ERAP2_HUMAN Endoplasmic reticulum aminopeptidase 2 (Gene Name=ERAP2)

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