Structure of PDB 7qft Chain A Binding Site BS01

Receptor Information
>7qft Chain A (length=222) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVHGGPCDKTSHPYQAALYTSGHLLCGGVLIHPLWVLTAAHCKKPNLQVF
LGKHNLGQQESSQEQSSVVRAVIHPDYDAASHDQDIMLLRLARPAKLSEL
IQPLPLERDCSAQTTSCHILGWGKTADGDFPDTIQCAYIHLVSREECEHA
YPGQITQNMLCAGDEKYGKDSCQGDSGGPLVCGDHLRGLVSWGNIPCGSK
EKPGVYTNVCRYTNWIQKTIQA
Ligand information
Ligand IDBJ3
InChIInChI=1S/C62H84N11O9PS/c63-61(64)66-36-20-34-56(83(80,81-45-25-10-3-11-26-45)82-46-27-12-4-13-28-46)72-60(78)51(39-44-40-67-48-30-16-15-29-47(44)48)70-59(77)50(38-43-23-8-2-9-24-43)69-58(76)49(37-42-21-6-1-7-22-42)68-55(75)33-14-5-19-35-65-54(74)32-18-17-31-53-57-52(41-84-53)71-62(79)73-57/h1,3-4,6-7,10-13,15-16,21-22,25-30,43-44,49-53,56-57,67H,2,5,8-9,14,17-20,23-24,31-41H2,(H,65,74)(H,68,75)(H,69,76)(H,70,77)(H,72,78)(H4,63,64,66)(H2,71,73,79)/t44-,49-,50+,51+,52?,53?,56-,57?/m1/s1
InChIKeyLQPBNVJSYRBAJH-ADPDYCRISA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=N)NCCC[CH](NC(=O)[CH](C[CH]1CNc2ccccc12)NC(=O)[CH](CC3CCCCC3)NC(=O)[CH](Cc4ccccc4)NC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)[P](=O)(Oc7ccccc7)Oc8ccccc8
CACTVS 3.385NC(=N)NCCC[C@H](NC(=O)[C@H](C[C@@H]1CNc2ccccc12)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)[P](=O)(Oc7ccccc7)Oc8ccccc8
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)NC(CC2CCCCC2)C(=O)NC(CC3CNc4c3cccc4)C(=O)NC(CCCNC(=N)N)P(=O)(Oc5ccccc5)Oc6ccccc6)NC(=O)CCCCCNC(=O)CCCCC7C8C(CS7)NC(=O)N8
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/NCCC[C@H](NC(=O)[C@H](C[C@@H]1CNc2c1cccc2)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)CCCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6)P(=O)(Oc7ccccc7)Oc8ccccc8
FormulaC62 H84 N11 O9 P S
Name~{N}-[(2~{R})-1-[[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-6-[5-[(4~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
ChEMBL
DrugBank
ZINC
PDB chain7qft Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qft Crystal structure of KLK6 in complex with compound 16a
Resolution1.47 Å
Binding residue
(original residue number in PDB)
L41 H57 H99 Y172 D189 S190 C191 Q192 G193 S195 W215 G216 N217 I218 K224
Binding residue
(residue number reindexed from 1)
L25 H41 H82 Y151 D170 S171 C172 Q173 G174 S176 W192 G193 N194 I195 K202
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.21.-
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005515 protein binding
GO:0008233 peptidase activity
GO:0008236 serine-type peptidase activity
Biological Process
GO:0006508 proteolysis
GO:0007417 central nervous system development
GO:0009611 response to wounding
GO:0010975 regulation of neuron projection development
GO:0016540 protein autoprocessing
GO:0030574 collagen catabolic process
GO:0042246 tissue regeneration
GO:0042445 hormone metabolic process
GO:0042552 myelination
GO:0042982 amyloid precursor protein metabolic process
GO:0045595 regulation of cell differentiation
GO:0045745 positive regulation of G protein-coupled receptor signaling pathway
Cellular Component
GO:0001533 cornified envelope
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005730 nucleolus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005783 endoplasmic reticulum
GO:0030141 secretory granule
GO:0031965 nuclear membrane
GO:0045171 intercellular bridge

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Molecular Function

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Biological Process

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Cellular Component
External links
PDB RCSB:7qft, PDBe:7qft, PDBj:7qft
PDBsum7qft
PubMed36413626
UniProtQ92876|KLK6_HUMAN Kallikrein-6 (Gene Name=KLK6)

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