Structure of PDB 5mj6 Chain A Binding Site BS02

Receptor Information
>5mj6 Chain A (length=870) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGKLFPWAQIRLPTAVVPLRYELSLHPNLTSMTFRGSVTISVQALQVTWN
IILHSTGHNISRVTFMSAVSSQEKQAEILEYAYHGQIAIVAPEALLAGHN
YTLKIEYSANISSSYYGFYGFSYTDESNEKKYFAATQFEPLAARSAFPCF
DEPAFKATFIIKIIRDEQYTALSNMPKKSSVVLDDGLVQDEFSESVKMST
YLVAFIVGEMKNLSQDVNGTLVSIYAVPEKIGQVHYALETTVKLLEFFQN
YFEIQYPLKKLDLVAIPDFEAGAMENWGLLTFREETLLYDSNTSSMADRK
LVTKIIAHELAHQWFGNLVTMKWWNDLWLNEGFATFMEYFSLEKIFKELS
SYEDFLDARFKTMKKDSLNSSHPISSSVQSSEQIEEMFDSLSYFKGSSLL
LMLKTYLSEDVFQHAVVLYLHNHSYASIQSDDLWDSFNEVTNQTLDVKRM
MKTWTLQKGFPLVTVQKKGKELFIQQERFFLNMSYLWHIPLSYVTEGRNY
SKYQSVSLLDKKSGVINLTEEVLWVKVNINMNGYYIVHYADDDWEALIHQ
LKINPYVLSDKDRANLINNIFELAGLGKVPLKRAFDLINYLGNENHTAPI
TEALFQTDLIYNLLEKLGYMDLASRLVTRVFKLLQNQIQQQTWTDEGTPS
MRELRSALLEFACTHNLGNCSTTAMKLFDDWMASNGTQSLPTDVMTTVFK
VGAKTDKGWSFLLGKYISIGSEAEKNKILEALASSEDVRKLYWLMKSSLN
GDNFRTQKLSFIIRTVGRHFPGHLLAWDFVKENWNKLVQKFPLGSYTIQN
IVAGSTYLFSTKTHLSEVQAFFENQSEATFRLRCVQEALEVIQLNIQWME
KNLKSLTWWLRTETSQVAPA
Ligand information
Ligand ID7O2
InChIInChI=1S/C35H40N3O4P/c36-33(22-21-26-13-5-1-6-14-26)43(41,42)25-30(35(40)38-32(34(37)39)23-27-15-7-2-8-16-27)24-31(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30-33H,21-25,36H2,(H2,37,39)(H,38,40)(H,41,42)/t30-,32+,33-/m1/s1
InChIKeyFDAGDZVCWKCEEX-NGYIUDBNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCC(N)P(=O)(CC(CC(c2ccccc2)c3ccccc3)C(=O)NC(Cc4ccccc4)C(=O)N)O
CACTVS 3.385N[C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](CC(c2ccccc2)c3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C(N)=O
CACTVS 3.385N[CH](CCc1ccccc1)[P](O)(=O)C[CH](CC(c2ccccc2)c3ccccc3)C(=O)N[CH](Cc4ccccc4)C(N)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](CC(c2ccccc2)c3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C(=O)N)O
FormulaC35 H40 N3 O4 P
Name[(2~{S})-2-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-4,4-diphenyl-butyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid
ChEMBLCHEMBL4065841
DrugBank
ZINC
PDB chain5mj6 Chain A Residue 1137 [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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PDB5mj6 Ligand-Induced Conformational Change of Insulin-Regulated Aminopeptidase: Insights on Catalytic Mechanism and Active Site Plasticity.
Resolution2.53 Å
Binding residue
(original residue number in PDB)		E295 G428 A429 M430 E431 L457 I461 H464 E465 H468 E487 Y549 F550 Y961
Binding residue
(residue number reindexed from 1)		E139 G272 A273 M274 E275 L301 I305 H308 E309 H312 E331 Y393 F394 Y796
Annotation score1
Binding affinityBindingDB: IC50=32nM,Ki=18nM
Enzymatic activity
Catalytic site (original residue number in PDB) E431 H464 E465 H468 E487 E541 Y549
Catalytic site (residue number reindexed from 1) E275 H308 E309 H312 E331 E385 Y393
Enzyme Commision number 3.4.11.3: cystinyl aminopeptidase.
Gene Ontology
Molecular Function
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5mj6, PDBe:5mj6, PDBj:5mj6
PDBsum5mj6
PubMed28328206
UniProtQ9UIQ6|LCAP_HUMAN Leucyl-cystinyl aminopeptidase (Gene Name=LNPEP)

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