Structure of PDB 1utz Chain B Binding Site BS02

Receptor Information
>1utz Chain B (length=159) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTG
MADILVVFARGAHGDFHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTT
HSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDI
RGIQSLYGD
Ligand information
Ligand IDPF3
InChIInChI=1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/t22-/m1/s1
InChIKeyVMTJQZUZINLEKC-JOCHJYFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(CC(=O)O)NC(=O)c2cc(cs2)c3ccc(cc3)c4ccncc4
CACTVS 3.341OC(=O)C[C@@H](NC(=O)c1scc(c1)c2ccc(cc2)c3ccncc3)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@H](CC(=O)O)NC(=O)c2cc(cs2)c3ccc(cc3)c4ccncc4
ACDLabs 10.04O=C(O)CC(c1ccccc1)NC(=O)c4scc(c3ccc(c2ccncc2)cc3)c4
CACTVS 3.341OC(=O)C[CH](NC(=O)c1scc(c1)c2ccc(cc2)c3ccncc3)c4ccccc4
FormulaC25 H20 N2 O3 S
Name(2R)-3-({[4-[(PYRIDIN-4-YL)PHENYL]-THIEN-2-YL}CARBOXAMIDO)(PHENYL)PROPANOIC ACID;
PF-00356231;
3-PHENYL-3-({[4-(4-PYRIDIN-4-YLPHENYL)THIEN-2-YL]CARBONYL}AMINO)PROPANOIC ACID
ChEMBLCHEMBL508461
DrugBankDB03367
ZINCZINC000006744035
PDB chain1utz Chain B Residue 1265 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1utz Crystal Structures of Novel Non-Peptidic, Non-Zinc Chelating Inhibitors Bound to Mmp-12
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I180 L181 A182 H218 E219 A234 V235 F237 T239 Y240 K241
Binding residue
(residue number reindexed from 1)		I75 L76 A77 H113 E114 A129 V130 F132 T134 Y135 K136
Annotation score1
Binding affinityMOAD: ic50=0.014uM
PDBbind-CN: -logKd/Ki=5.85,IC50=1.4uM
BindingDB: IC50=14nM
Enzymatic activity
Catalytic site (original residue number in PDB) H218 E219 H222 H228
Catalytic site (residue number reindexed from 1) H113 E114 H117 H123
Enzyme Commision number 3.4.24.65: macrophage elastase.
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1utz, PDBe:1utz, PDBj:1utz
PDBsum1utz
PubMed15289103
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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