Structure of PDB 7p7p Chain B Binding Site BS01

Receptor Information
>7p7p Chain B (length=871) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAFPVATNGERFPWQELRLPSVVIPLHYDLFVHPNLTSLDFVASEKIEVL
VSNATQFIILHSKDLEITNATLQSEEDSRYMKPGKELKVLSYPAHEQIAL
LVPEKLTPHLKYYVAMDFQAKLGDGFEGFYKSTYRTLGGETRILAVTDFE
PTQARMAFPCFDEPLFKANFSIKIRRESRHIALSNMPKVKTIELEGGLLE
DHFETTVKMSTYLVAYIVCDFHSLSGFTSSGVKVSIYASPDKRNQTHYAL
QASLKLLDFYEKYFDIYYPLSKLDLIAIPDFAPGAMENWGLITYRETSLL
FDPKTSSASDKLWVTRVIAHELAHQWFGNLVTMEWWNDIWLNEGFAKYME
LIAVNATYPELQFDDYFLNVCFEVITKDSLNSSRPISKPAETPTQIQEMF
DEVSYNKGACILNMLKDFLGEEKFQKGIIQYLKKFSYRNAKNDDLWSSLS
NSCNAEVKEMMTTWTLQKGIPLLVVKQCSLRLQQERFLQGVFQEDPEWRA
LQERYLWHIPLTYSNVIHRHILKSKTDTLDLPEKTSWVKFNVDSNGYYIV
HYEGHGWDLNQNHTLLRPKDRVGLIHDVFQLVGAGRLTLDKAMTYYLQHE
TSSPALLEGLSYLESFYHMMDRRNISDISENLKRYLLQYFKPVIDRQSWS
DKGSVWDRMLRSALLKLACDLNHAPCIQKAAELFSQWMESSGKLNIPTDV
LKIVYSVGAQTTAGWNYLLEQYELSMSSAEQNKILYALSTSKHQEKLLKL
IELGMEGKVIKTQNLAALLHAIARRPKGQQLAWDFVRENWTHLLKKFDLG
SYDIRMIISGTTAHFSSKDKLQEVKLFFESLEAQGSHLDIFQTVLETITK
NIKWLEKNLPTLRTWLMVNTR
Ligand information
Ligand ID62S
InChIInChI=1S/C31H35N4O6P/c32-29(16-15-21-9-3-1-4-10-21)42(39,40)20-23(18-24-19-26(35-41-24)25-13-7-8-14-28(25)36)31(38)34-27(30(33)37)17-22-11-5-2-6-12-22/h1-14,19,23,27,29,36H,15-18,20,32H2,(H2,33,37)(H,34,38)(H,39,40)/t23-,27+,29-/m1/s1
InChIKeyGSWUIYHGTPVQDP-FNHKZSGOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCC(N)P(=O)(CC(Cc2cc(no2)c3ccccc3O)C(=O)NC(Cc4ccccc4)C(=O)N)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](Cc2cc(no2)c3ccccc3O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N)O
CACTVS 3.385N[CH](CCc1ccccc1)[P](O)(=O)C[CH](Cc2onc(c2)c3ccccc3O)C(=O)N[CH](Cc4ccccc4)C(N)=O
CACTVS 3.385N[C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](Cc2onc(c2)c3ccccc3O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O
FormulaC31 H35 N4 O6 P
Name[(2~{S})-3-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-[[3-(2-hydroxyphenyl)-1,2-oxazol-5-yl]methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid
ChEMBLCHEMBL4077855
DrugBank
ZINC
PDB chain7p7p Chain B Residue 1501 [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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PDB7p7p Inhibitor-Dependent Usage of the S1' Specificity Pocket of ER Aminopeptidase 2.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		E200 E337 H370 E371 H374 E393 K397 F450 E452 Y455 N456 Y892
Binding residue
(residue number reindexed from 1)		E150 E287 H320 E321 H324 E343 K347 F400 E402 Y405 N406 Y802
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:7p7p, PDBe:7p7p, PDBj:7p7p
PDBsum7p7p
PubMed35178178
UniProtQ6P179|ERAP2_HUMAN Endoplasmic reticulum aminopeptidase 2 (Gene Name=ERAP2)

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