Structure of PDB 2qxi Chain A Binding Site BS01

Receptor Information
>2qxi Chain A (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIDGAPCARGSHPWQVALLSGNQLHCGGVLVNERWVLTAAHCKMNEYTVH
LGSDTLGDRRAQRIKASKSFRHPGYSTQTHVNDLMLVKLNSQARLSSMVK
KVRLPSRCEPPGTTCTVSGWGTTTSPDVTFPSDLMCVDVKLISPQDCTKV
YKDLLENSMLCAGIPDSKKNACNGDSGGPLVCRGTLQGLVSWGTFPCGQP
NDPGVYTQVCKFTKWINDTMKKHR
Ligand information
Ligand IDK7J
InChIInChI=1S/C25H35ClN4O7/c1-15(27-21(32)10-11-22(33)34)23(35)28-16(2)25(37)30-12-6-9-19(30)24(36)29-18(20(31)14-26)13-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-20,31H,6,9-14H2,1-2H3,(H,27,32)(H,28,35)(H,29,36)(H,33,34)/t15-,16-,18-,19-,20+/m0/s1
InChIKeyNDDWTTUSJLUGKF-CZKCSJLSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc2ccccc2)C(CCl)O)NC(=O)CCC(=O)O
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)[C@@H](CCl)O)NC(=O)CCC(=O)O
CACTVS 3.370C[CH](NC(=O)CCC(O)=O)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)[CH](O)CCl
CACTVS 3.370C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CCl
ACDLabs 12.01O=C(NC(Cc1ccccc1)C(O)CCl)C2N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)O)C)C)CCC2
FormulaC25 H35 Cl N4 O7
NameN-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide;
SUCCINYL-ALA-ALA-PRO-PHE-CHLOROMETHYL KETONE
ChEMBL
DrugBank
ZINCZINC000098207906
PDB chain2qxi Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qxi Chymotryptic specificity determinants in the 1.0 A structure of the zinc-inhibited human tissue kallikrein 7.
Resolution1.0 Å
Binding residue
(original residue number in PDB)		H57 A190 C191 S195 S214 W215 G216 T217 F218 C220
Binding residue
(residue number reindexed from 1)		H41 A171 C172 S176 S191 W192 G193 T194 F195 C197
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 N192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H41 D83 N173 G174 D175 S176 G177
Enzyme Commision number 3.4.21.117: stratum corneum chymotryptic enzyme.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0004252 serine-type endopeptidase activity
GO:0008233 peptidase activity
GO:0008236 serine-type peptidase activity
Biological Process
GO:0002803 positive regulation of antibacterial peptide production
GO:0006508 proteolysis
GO:0008544 epidermis development
GO:0022617 extracellular matrix disassembly
Cellular Component
GO:0001533 cornified envelope
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0030141 secretory granule
GO:0097209 epidermal lamellar body

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2qxi, PDBe:2qxi, PDBj:2qxi
PDBsum2qxi
PubMed17909180
UniProtP49862|KLK7_HUMAN Kallikrein-7 (Gene Name=KLK7)

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