Structure of PDB 1jh1 Chain A Binding Site BS05

Receptor Information
>1jh1 Chain A (length=158) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTRISQG
EADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTN
TSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDI
DGIQAIYG
Ligand information
Ligand IDJST
InChIInChI=1S/C13H14ClN3S/c1-2-3-8-15-13-17-16-12(9-18-13)10-4-6-11(14)7-5-10/h2,4-7H,1,3,8-9H2,(H,15,17)
InChIKeyZVZPCRKQNRRBOQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=CCCN=C1NN=C(CS1)c2ccc(cc2)Cl
ACDLabs 10.04Clc2ccc(C1=NNC(=N/CC\C=C)/SC1)cc2
CACTVS 3.341Clc1ccc(cc1)C2=NNC(SC2)=NCCC=C
FormulaC13 H14 Cl N3 S
NameBUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-YLIDENE]-AMINE;
N-ALLYL-5-(4-CHLORO-PHENYL)-6H-1,3,4-THIADIAZIN-2-AMINE
ChEMBL
DrugBankDB08028
ZINCZINC000006761168
PDB chain1jh1 Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure 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]
PDB1jh1 Structure-based design and synthesis of potent matrix metalloproteinase inhibitors derived from a 6H-1,3,4-thiadiazine scaffold.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		H162 A163 H197 E198 H201
Binding residue
(residue number reindexed from 1)		H78 A79 H113 E114 H117
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.39,Ki=41uM
Enzymatic activity
Catalytic site (original residue number in PDB) H197 E198 H201 H207
Catalytic site (residue number reindexed from 1) H113 E114 H117 H123
Enzyme Commision number 3.4.24.34: neutrophil collagenase.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0031012 extracellular matrix

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1jh1, PDBe:1jh1, PDBj:1jh1
PDBsum1jh1
PubMed11563922
UniProtP22894|MMP8_HUMAN Neutrophil collagenase (Gene Name=MMP8)

[Back to BioLiP]