Structure of PDB 6t7p Chain A Binding Site BS01
Receptor Information
>6t7p Chain A (length=237) Species:
9606
(Homo sapiens) [
Search protein sequence
] [
Download receptor structure
] [
Download structure with residue number starting from 1
] [
View receptor structure
]
IVGGTNSSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLP
LQDVWRIYSGILNLSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQ
APLNYTEFQKPICLPSKGDTSTIYTNCWVTGWGFSKEKGEIQNILQKVNI
PLVTNEECQKRYQDYKITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMW
RLVGITSWGEGCARREQPGVYTKVAEYMDWILEKTQS
Ligand information
Ligand ID
GSH
InChI
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKey
RWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
Software
SMILES
ACDLabs 12.01
O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370
N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
Formula
C10 H17 N3 O6 S
Name
GLUTATHIONE
ChEMBL
CHEMBL1543
DrugBank
DB00143
ZINC
ZINC000003830891
PDB chain
6t7p Chain A Residue 301 [
Download ligand structure
] [
Download structure with residue number starting from 1
] [
View ligand structure
]
Receptor-Ligand Complex Structure
Global view
Local view
Structure summary
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
PDB
6t7p
Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
Resolution
1.416 Å
Binding residue
(original residue number in PDB)
W29 P120 C122 M206 W207
Binding residue
(residue number reindexed from 1)
W14 P111 C113 M199 W200
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
H57 D102 K192 G193 D194 S195
Catalytic site (residue number reindexed from 1)
H44 D93 K185 G186 D187 S188
Enzyme Commision number
3.4.21.34
: plasma kallikrein.
Gene Ontology
Molecular Function
GO:0004252
serine-type endopeptidase activity
Biological Process
GO:0006508
proteolysis
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:6t7p
,
PDBe:6t7p
,
PDBj:6t7p
PDBsum
6t7p
PubMed
32551603
UniProt
P03952
|KLKB1_HUMAN Plasma kallikrein (Gene Name=KLKB1)
[
Back to BioLiP
]