Structure of PDB 7pfs Chain B Binding Site BS01

Receptor Information
>7pfs Chain B (length=872) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGAFPVATNGERFPWQELRLPSVVIPLHYDLFVHPNLTSLDFVASEKIEV
LVSNATQFIILHSKDLEITNATLQSEEDSRYMKPGKELKVLSYPAHEQIA
LLVPEKLTPHLKYYVAMDFQAKLGDGFEGFYKSTYRTLGGETRILAVTDF
EPTQARMAFPCFDEPLFKANFSIKIRRESRHIALSNMPKVKTIELEGGLL
EDHFETTVKMSTYLVAYIVCDFHSLSGFTSSGVKVSIYASPDKRNQTHYA
LQASLKLLDFYEKYFDIYYPLSKLDLIAIPDFAPGAMENWGLITYRETSL
LFDPKTSSASDKLWVTRVIAHELAHQWFGNLVTMEWWNDIWLNEGFAKYM
ELIAVNATYPELQFDDYFLNVCFEVITKDSLNSSRPISKPAETPTQIQEM
FDEVSYNKGACILNMLKDFLGEEKFQKGIIQYLKKFSYRNAKNDDLWSSL
SNSNAEVKEMMTTWTLQKGIPLLVVKDGCSLRLQQERFLQGVFQEDPEWR
ALQERYLWHIPLTYSSSNVIHRHILKSKTDTLDLPEKTSWVKFNVDSNGY
YIVHYEGHGWDQLLNQNHTLLRPKDRVGLIHDVFQLVGAGRLTLDKALDM
LQHETSSPALLEGLSYLESFYHMMDRRNISDISENLKRYLLQYFKPVIDR
QSWSDKGSVWDRMLRSALLKLACDLNHAPCIQKAAELFSQWMESSGKLNI
PTDVLKIVYSVGAQTTAGWNYLLEQYELSMSSAEQNKILYALSTSKHQEK
LLKLIELGMEGKVIKTQNLAALLHAIARRPKGQQLAWDFVRENWTHLLKK
FDLGSYDIRMIISGTTAHFSSKDKLQEVKLFFESLEAQGSHLDIFQTVLE
TITKNIKWLEKNLPTLRTWLMV
Ligand information
Ligand ID7OO
InChIInChI=1S/C37H44N3O4P/c1-26(2)20-34(36(39)41)40-37(42)33(25-45(43,44)35(38)19-18-27-12-6-3-7-13-27)23-28-21-31(29-14-8-4-9-15-29)24-32(22-28)30-16-10-5-11-17-30/h3-17,21-22,24,26,33-35H,18-20,23,25,38H2,1-2H3,(H2,39,41)(H,40,42)(H,43,44)/t33-,34+,35-/m1/s1
InChIKeyRAXDQSLZABPHNA-GVBYMILNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)N)NC(=O)C(Cc1cc(cc(c1)c2ccccc2)c3ccccc3)CP(=O)(C(CCc4ccccc4)N)O
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](Cc1cc(cc(c1)c2ccccc2)c3ccccc3)C[P](O)(=O)[C@@H](N)CCc4ccccc4)C(N)=O
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](Cc1cc(cc(c1)c2ccccc2)c3ccccc3)C[P](O)(=O)[CH](N)CCc4ccccc4)C(N)=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](Cc1cc(cc(c1)c2ccccc2)c3ccccc3)CP(=O)([C@H](CCc4ccccc4)N)O
FormulaC37 H44 N3 O4 P
Name[(2~{S})-3-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-[(3,5-diphenylphenyl)methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid
ChEMBLCHEMBL4086352
DrugBank
ZINC
PDB chain7pfs Chain B Residue 2301 [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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PDB7pfs Inhibitor-Dependent Usage of the S1' Specificity Pocket of ER Aminopeptidase 2.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		E200 P333 G334 A335 M336 E337 H370 E371 H374 E393 F450 E452 Y455 Y892
Binding residue
(residue number reindexed from 1)		E151 P284 G285 A286 M287 E288 H321 E322 H325 E344 F401 E403 Y406 Y806
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

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7pfs, PDBe:7pfs, PDBj:7pfs
PDBsum7pfs
PubMed35178178
UniProtQ6P179|ERAP2_HUMAN Endoplasmic reticulum aminopeptidase 2 (Gene Name=ERAP2)

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