Structure of PDB 1qin Chain B Binding Site BS03
Receptor Information
>1qin Chain B (length=176) Species:
9606
(Homo sapiens) [
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GGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTRVLGMTLI
QKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGTE
DDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKM
KGLAFIQDPDGYWIEILNPNKMATLM
Ligand information
Ligand ID
GIP
InChI
InChI=1S/C17H23IN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-,17+/m0/s1
InChIKey
SCHAHXXLASZJCD-NVGCLXPQSA-N
SMILES
Software
SMILES
CACTVS 3.341
N[CH](CCC(=O)N[CH](CS[CH](O)N(O)c1ccc(I)cc1)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.341
N[C@@H](CCC(=O)N[C@@H](CS[C@@H](O)N(O)c1ccc(I)cc1)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0
c1cc(ccc1N(C(O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)I
ACDLabs 10.04
Ic1ccc(N(O)C(O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)cc1
OpenEye OEToolkits 1.5.0
c1cc(ccc1N(C(O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)I
Formula
C17 H23 I N4 O8 S
Name
S-(N-HYDROXY-N-IODOPHENYLCARBAMOYL)GLUTATHIONE
ChEMBL
DrugBank
DB03330
ZINC
ZINC000014880713
PDB chain
1qin Chain B Residue 400 [
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Receptor-Ligand Complex Structure
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PDB
1qin
Reaction mechanism of glyoxalase I explored by an X-ray crystallographic analysis of the human enzyme in complex with a transition state analogue.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
R122 H126 K150 G155 K156 M157 E172 M179
Binding residue
(residue number reindexed from 1)
R115 H119 K143 G148 K149 M150 E165 M172
Annotation score
2
Binding affinity
MOAD
: Ki=10nM
PDBbind-CN
: -logKd/Ki=8.00,Ki=10nM
Enzymatic activity
Catalytic site (original residue number in PDB)
Q33 E99 H126 E172
Catalytic site (residue number reindexed from 1)
Q26 E92 H119 E165
Enzyme Commision number
4.4.1.5
: lactoylglutathione lyase.
Gene Ontology
Molecular Function
GO:0004462
lactoylglutathione lyase activity
GO:0005515
protein binding
GO:0008270
zinc ion binding
GO:0016829
lyase activity
GO:0046872
metal ion binding
Biological Process
GO:0005975
carbohydrate metabolic process
GO:0006357
regulation of transcription by RNA polymerase II
GO:0006749
glutathione metabolic process
GO:0009438
methylglyoxal metabolic process
GO:0030316
osteoclast differentiation
GO:0043066
negative regulation of apoptotic process
Cellular Component
GO:0005654
nucleoplasm
GO:0005737
cytoplasm
GO:0005829
cytosol
GO:0005886
plasma membrane
GO:0070062
extracellular exosome
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1qin
,
PDBe:1qin
,
PDBj:1qin
PDBsum
1qin
PubMed
10521255
UniProt
Q04760
|LGUL_HUMAN Lactoylglutathione lyase (Gene Name=GLO1)
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