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Receptor Information

>1hfs Chain A (length=160) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYE
GEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWT
KDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQD
DINGIQSLYG

Ligand ID

L04

InChI

InChI=1S/C43H48FN3O5/c1-29(2)26-39(41(49)45-37-12-4-3-5-13-37)46-40(48)33(20-17-30-15-18-31(19-16-30)32-21-23-36(44)24-22-32)27-34(43(51)52)10-8-9-25-47-28-35-11-6-7-14-38(35)42(47)50/h3-7,11-16,18-19,21-24,29,33-34,39H,8-10,17,20,25-28H2,1-2H3,(H,45,49)(H,46,48)(H,51,52)/t33-,34+,39+/m1/s1

InChIKey

WSHMSPGZDPZGRV-GZYXPWJKSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)CC(C(=O)Nc1ccccc1)NC(=O)C(CCc2ccc(cc2)c3ccc(cc3)F)CC(CCCCN4Cc5ccccc5C4=O)C(=O)O
CACTVS 3.341	CC(C)C[CH](NC(=O)[CH](CCc1ccc(cc1)c2ccc(F)cc2)C[CH](CCCCN3Cc4ccccc4C3=O)C(O)=O)C(=O)Nc5ccccc5
CACTVS 3.341	CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(cc1)c2ccc(F)cc2)C[C@H](CCCCN3Cc4ccccc4C3=O)C(O)=O)C(=O)Nc5ccccc5
ACDLabs 10.04	O=C(Nc1ccccc1)C(NC(=O)C(CCc3ccc(c2ccc(F)cc2)cc3)CC(C(=O)O)CCCCN5C(=O)c4ccccc4C5)CC(C)C
OpenEye OEToolkits 1.5.0	CC(C)C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@H](CCc2ccc(cc2)c3ccc(cc3)F)C[C@H](CCCCN4Cc5ccccc5C4=O)C(=O)O

Formula

C43 H48 F N3 O5

Name

6-(4'-FLUORO-BIPHENYL-4-YL)-4-(3-METHYL-1-PHENYLCARBAMOYL-BUTYLCARBAMOYL)-2-[4-(1-OXO-1,3-DIHYDRO-ISOINDOL-2-YL)-BUTYL]-HEXANOIC ACID;
L004

PDB chain

1hfs Chain A Residue 256 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1hfs Inhibition of stromelysin-1 (MMP-3) by P1'-biphenylylethyl carboxyalkyl dipeptides.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	Y155 N162 V163 L164 A165 H166 Y168 H201 E202 H205 H211 L218 Y220 L222 Y223 H224 L226
Binding residue (residue number reindexed from 1)	Y68 N75 V76 L77 A78 H79 Y81 H114 E115 H118 H124 L131 Y133 L135 Y136 H137 L139
Annotation score	1
Binding affinity	MOAD: Ki=2nM PDBbind-CN: -logKd/Ki=8.70,Ki=2nM BindingDB: Ki=2nM

Catalytic site (original residue number in PDB)	H201 E202 H205 H211
Catalytic site (residue number reindexed from 1)	H114 E115 H118 H124
Enzyme Commision number	3.4.24.17: stromelysin 1.

	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

PDB	RCSB:1hfs, PDBe:1hfs, PDBj:1hfs
PDBsum	1hfs
PubMed	9083493
UniProt	P08254\|MMP3_HUMAN Stromelysin-1 (Gene Name=MMP3)

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Structure of PDB 1hfs Chain A Binding Site BS06