Structure of PDB 1zhp Chain A Binding Site BS02
Receptor Information
>1zhp Chain A (length=237) Species:
9606
(Homo sapiens) [
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVE
SPKILRVYSGILNQAEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLE
TTVNYADSQRPICLPSKGDRNVIYTDCWVTGWGYRALRDKIQNTLQKAKI
PLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVW
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQA
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
1zhp Chain A Residue 1002 [
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Receptor-Ligand Complex Structure
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PDB
1zhp
Mutation of surface residues to promote crystallization of activated factor XI as a complex with benzamidine: an essential step for the iterative structure-based design of factor XI inhibitors.
Resolution
2.7 Å
Binding residue
(original residue number in PDB)
R119 P121 I122 C123 W203
Binding residue
(residue number reindexed from 1)
R110 P111 I112 C113 W200
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
H57 D102 K192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1)
H44 D93 K185 G186 D187 S188 G189
Enzyme Commision number
3.4.21.27
: coagulation factor XIa.
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:1zhp
,
PDBe:1zhp
,
PDBj:1zhp
PDBsum
1zhp
PubMed
16204896
UniProt
P03951
|FA11_HUMAN Coagulation factor XI (Gene Name=F11)
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