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2AJL

X-ray Structure of Novel Biaryl-Based Dipeptidyl peptidase IV inhibitor

Functional Information from GO Data
ChainGOidnamespacecontents
I0001618molecular_functionvirus receptor activity
I0001662biological_processbehavioral fear response
I0001666biological_processresponse to hypoxia
I0002020molecular_functionprotease binding
I0004177molecular_functionaminopeptidase activity
I0004252molecular_functionserine-type endopeptidase activity
I0005102molecular_functionsignaling receptor binding
I0005515molecular_functionprotein binding
I0005576cellular_componentextracellular region
I0005765cellular_componentlysosomal membrane
I0005886cellular_componentplasma membrane
I0005925cellular_componentfocal adhesion
I0006508biological_processproteolysis
I0007155biological_processcell adhesion
I0008236molecular_functionserine-type peptidase activity
I0008239molecular_functiondipeptidyl-peptidase activity
I0008284biological_processpositive regulation of cell population proliferation
I0009986cellular_componentcell surface
I0010716biological_processnegative regulation of extracellular matrix disassembly
I0016020cellular_componentmembrane
I0016324cellular_componentapical plasma membrane
I0016486biological_processpeptide hormone processing
I0019065biological_processreceptor-mediated endocytosis of virus by host cell
I0030027cellular_componentlamellipodium
I0030139cellular_componentendocytic vesicle
I0031258cellular_componentlamellipodium membrane
I0031295biological_processT cell costimulation
I0033632biological_processregulation of cell-cell adhesion mediated by integrin
I0035641biological_processlocomotory exploration behavior
I0036343biological_processpsychomotor behavior
I0042110biological_processT cell activation
I0042802molecular_functionidentical protein binding
I0042803molecular_functionprotein homodimerization activity
I0042995cellular_componentcell projection
I0043542biological_processendothelial cell migration
I0045121cellular_componentmembrane raft
I0045499molecular_functionchemorepellent activity
I0046581cellular_componentintercellular canaliculus
I0046718biological_processsymbiont entry into host cell
I0046813biological_processreceptor-mediated virion attachment to host cell
I0050919biological_processnegative chemotaxis
I0061025biological_processmembrane fusion
I0070062cellular_componentextracellular exosome
I0070161cellular_componentanchoring junction
I0090024biological_processnegative regulation of neutrophil chemotaxis
I0120116biological_processglucagon processing
J0001618molecular_functionvirus receptor activity
J0001662biological_processbehavioral fear response
J0001666biological_processresponse to hypoxia
J0002020molecular_functionprotease binding
J0004177molecular_functionaminopeptidase activity
J0004252molecular_functionserine-type endopeptidase activity
J0005102molecular_functionsignaling receptor binding
J0005515molecular_functionprotein binding
J0005576cellular_componentextracellular region
J0005765cellular_componentlysosomal membrane
J0005886cellular_componentplasma membrane
J0005925cellular_componentfocal adhesion
J0006508biological_processproteolysis
J0007155biological_processcell adhesion
J0008236molecular_functionserine-type peptidase activity
J0008239molecular_functiondipeptidyl-peptidase activity
J0008284biological_processpositive regulation of cell population proliferation
J0009986cellular_componentcell surface
J0010716biological_processnegative regulation of extracellular matrix disassembly
J0016020cellular_componentmembrane
J0016324cellular_componentapical plasma membrane
J0016486biological_processpeptide hormone processing
J0019065biological_processreceptor-mediated endocytosis of virus by host cell
J0030027cellular_componentlamellipodium
J0030139cellular_componentendocytic vesicle
J0031258cellular_componentlamellipodium membrane
J0031295biological_processT cell costimulation
J0033632biological_processregulation of cell-cell adhesion mediated by integrin
J0035641biological_processlocomotory exploration behavior
J0036343biological_processpsychomotor behavior
J0042110biological_processT cell activation
J0042802molecular_functionidentical protein binding
J0042803molecular_functionprotein homodimerization activity
J0042995cellular_componentcell projection
J0043542biological_processendothelial cell migration
J0045121cellular_componentmembrane raft
J0045499molecular_functionchemorepellent activity
J0046581cellular_componentintercellular canaliculus
J0046718biological_processsymbiont entry into host cell
J0046813biological_processreceptor-mediated virion attachment to host cell
J0050919biological_processnegative chemotaxis
J0061025biological_processmembrane fusion
J0070062cellular_componentextracellular exosome
J0070161cellular_componentanchoring junction
J0090024biological_processnegative regulation of neutrophil chemotaxis
J0120116biological_processglucagon processing
Functional Information from PROSITE/UniProt
site_idPS00708
Number of Residues31
DetailsPRO_ENDOPEP_SER Prolyl endopeptidase family serine active site. DqieAarqFskmgfvdnkriaiwGwSyGGYV
ChainResidueDetails
IASP605-VAL635

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues6
DetailsACT_SITE: Charge relay system => ECO:0000255|PROSITE-ProRule:PRU10084
ChainResidueDetails
ISER630
IASP708
IHIS740
JSER630
JASP708
JHIS740

site_idSWS_FT_FI2
Number of Residues4
DetailsCARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:12483204, ECO:0000269|PubMed:12646248, ECO:0000269|PubMed:12906826, ECO:0000269|PubMed:20684603, ECO:0000269|PubMed:23835475, ECO:0007744|PDB:4L72
ChainResidueDetails
IASN85
IASN229
JASN85
JASN229

site_idSWS_FT_FI3
Number of Residues2
DetailsCARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:19159218, ECO:0000269|PubMed:20684603, ECO:0000269|PubMed:23835475, ECO:0007744|PDB:4L72
ChainResidueDetails
IASN92
JASN92

site_idSWS_FT_FI4
Number of Residues2
DetailsCARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:12483204, ECO:0000269|PubMed:12906826, ECO:0000269|PubMed:19159218, ECO:0000269|PubMed:20684603, ECO:0000269|PubMed:23835475, ECO:0007744|PDB:4L72
ChainResidueDetails
IASN150
JASN150

site_idSWS_FT_FI5
Number of Residues2
DetailsCARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:12483204, ECO:0000269|PubMed:12646248, ECO:0000269|PubMed:20684603, ECO:0000269|PubMed:23835475, ECO:0007744|PDB:4L72
ChainResidueDetails
IASN219
JASN219

site_idSWS_FT_FI6
Number of Residues2
DetailsCARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:12483204, ECO:0000269|PubMed:12646248, ECO:0000269|PubMed:12906826, ECO:0000269|PubMed:23835475, ECO:0007744|PDB:4L72
ChainResidueDetails
IASN281
JASN281

site_idSWS_FT_FI7
Number of Residues2
DetailsCARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:12483204, ECO:0000269|PubMed:12646248, ECO:0000269|PubMed:23835475, ECO:0007744|PDB:4L72
ChainResidueDetails
IASN321
JASN321

site_idSWS_FT_FI8
Number of Residues2
DetailsCARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:12483204, ECO:0000269|PubMed:16335952, ECO:0000269|PubMed:19159218, ECO:0000269|PubMed:20684603, ECO:0000269|PubMed:23835475, ECO:0007744|PDB:4L72
ChainResidueDetails
IASN520
JASN520

site_idSWS_FT_FI9
Number of Residues2
DetailsCARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:16335952, ECO:0000269|PubMed:19159218
ChainResidueDetails
IASN685
JASN685

Catalytic Information from CSA
site_idCSA1
Number of Residues3
DetailsAnnotated By Reference To The Literature 1jkm
ChainResidueDetails
IHIS740
IASP708
ISER630

site_idCSA2
Number of Residues3
DetailsAnnotated By Reference To The Literature 1jkm
ChainResidueDetails
JHIS740
JASP708
JSER630

site_idCSA3
Number of Residues3
DetailsAnnotated By Reference To The Literature 1jkm
ChainResidueDetails
IHIS740
ISER630
IASP709

site_idCSA4
Number of Residues3
DetailsAnnotated By Reference To The Literature 1jkm
ChainResidueDetails
JHIS740
JSER630
JASP709

site_idMCSA1
Number of Residues5
DetailsM-CSA 169
ChainResidueDetails
ITYR547electrostatic stabiliser, hydrogen bond donor
ISER630covalently attached, hydrogen bond acceptor, hydrogen bond donor, nucleofuge, nucleophile, proton acceptor, proton donor
ITYR631electrostatic stabiliser, hydrogen bond donor
IASP708activator, electrostatic stabiliser, hydrogen bond acceptor
IHIS740electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor

site_idMCSA2
Number of Residues5
DetailsM-CSA 169
ChainResidueDetails
JTYR547electrostatic stabiliser, hydrogen bond donor
JSER630covalently attached, hydrogen bond acceptor, hydrogen bond donor, nucleofuge, nucleophile, proton acceptor, proton donor
JTYR631electrostatic stabiliser, hydrogen bond donor
JASP708activator, electrostatic stabiliser, hydrogen bond acceptor
JHIS740electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor

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PDB entries from 2024-08-21

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