Structure of PDB 4fxy Chain Q Binding Site BS01

Receptor Information
>4fxy Chain Q (length=664) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSYTAAGRNVLRWDLSPEQIKTRTEQLIAQTKQVYDTVGTIALKEVTYEN
CLQVLADIEVTYIVERTMLDFPQHVSSDREVRAASTEADKKLSRFDIEMS
MREDVFQRIVHLQETCDLEKIKPEARRYLEKSIKMGKRNGLHLSEAIRNE
IKSMKKRMSELCIDFNKNLNEDDTSLVFSKAELGALPDDFIDSLEKTDED
KYKVTLKYPHYFPVMKKCCVPETRRKMEMAFHTRCKQENTAILQQLLPLR
AQVAKLLGYNTHADFVLELNTAKSTSRVAAFLDDLSQKLKPLGEAEREFI
LSLKKKECEERGFEYDGKINAWDLHYYMTQTEELKYSVDQESLKEYFPIE
VVTEGLLSIYQELLGLSFEQVPDAHVWNKSVSLYTVKDKATGEVLGQFYL
DLYPREGKYNHAACFGLQPGCLLPDGSRMMSVAALVVNFSQPVAGRPSLL
RHDEVRTYFHEFGHVMHQICAQTDFARFSGTNVETDFVEVPSQMLENWVW
DVDSLRKLSKHYKDGHPITDELLEKLVASRLVNTGLLTLRQIVLSKVDQS
LHTNATLDAASEYAKYCTEILGVAATPGTNMPATFGHLAGGYDGQYYGYL
WSEVFSMDMFHSCFKKEGIMNPEVGMKYRNLILKPGGSLDGMDMLQNFLQ
REPNQKAFLMSRGL
Ligand information
Ligand ID0W2
InChIInChI=1S/C29H34ClFN4O2/c1-17(32-29(37)33-27-20-13-18-12-19(15-20)16-21(27)14-18)28(36)34-11-10-25(22-6-2-3-7-23(22)30)35(34)26-9-5-4-8-24(26)31/h2-9,17-21,25,27H,10-16H2,1H3,(H2,32,33,37)/t17-,18-,19+,20-,21+,25+,27-/m0/s1
InChIKeyLXBLKHIMAYSNHU-XIQYYDOXSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[C@H](NC(=O)NC1C2CC3CC(C2)CC1C3)C(=O)N4CC[C@@H](N4c5ccccc5F)c6ccccc6Cl
OpenEye OEToolkits 1.7.6CC(C(=O)N1CCC(N1c2ccccc2F)c3ccccc3Cl)NC(=O)NC4C5CC6CC(C5)CC4C6
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N1CC[C@@H](N1c2ccccc2F)c3ccccc3Cl)NC(=O)NC4C5CC6CC(C5)CC4C6
CACTVS 3.370C[CH](NC(=O)NC1C2CC3CC(C2)CC1C3)C(=O)N4CC[CH](N4c5ccccc5F)c6ccccc6Cl
ACDLabs 12.01O=C(N3N(c1c(F)cccc1)C(c2ccccc2Cl)CC3)C(NC(=O)NC6C4CC5CC(C4)CC6C5)C
FormulaC29 H34 Cl F N4 O2
Name1-{(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(2-fluorophenyl)pyrazolidin-1-yl]-1-oxopropan-2-yl}-3-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]urea
ChEMBL
DrugBank
ZINC
PDB chain4fxy Chain Q Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fxy Allosteric inhibition of the neuropeptidase neurolysin.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y49 I72 E73 Y76 R80 D110 S114 S146 R491
Binding residue
(residue number reindexed from 1)		Y35 I58 E59 Y62 R66 D96 S100 S132 R477
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H474 E475 H478
Catalytic site (residue number reindexed from 1) H460 E461 H464
Enzyme Commision number 3.4.24.16: neurolysin.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008233 peptidase activity
GO:0008237 metallopeptidase activity
GO:0042277 peptide binding
GO:0046872 metal ion binding
GO:0070012 oligopeptidase activity
Biological Process
GO:0006111 regulation of gluconeogenesis
GO:0006508 proteolysis
GO:0006518 peptide metabolic process
GO:0030163 protein catabolic process
GO:0043171 peptide catabolic process
GO:1902809 regulation of skeletal muscle fiber differentiation
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005758 mitochondrial intermembrane space
GO:0005829 cytosol
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4fxy, PDBe:4fxy, PDBj:4fxy
PDBsum4fxy
PubMed25378390
UniProtP42676|NEUL_RAT Neurolysin, mitochondrial (Gene Name=Nln)

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