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Receptor Information

>3ljz Chain D (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ANVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNF
TRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDD
DETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFM
LPDDDVQGIQSLYG

Ligand ID

LA3

InChI

InChI=1S/C27H26N2O6/c30-22-12-19-3-1-2-4-21(19)26(22)28-27(32)20(14-25(31)29-33)11-16-5-7-17(8-6-16)18-9-10-23-24(13-18)35-15-34-23/h1-10,13,20,22,26,30,33H,11-12,14-15H2,(H,28,32)(H,29,31)/t20-,22-,26+/m1/s1

InChIKey

MJTVUROZTDIMFT-MZEQIWSPSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@H](Cc3ccc(cc3)c4ccc5c(c4)OCO5)CC(=O)NO)O
CACTVS 3.352	ONC(=O)C[C@@H](Cc1ccc(cc1)c2ccc3OCOc3c2)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45
CACTVS 3.352	ONC(=O)C[CH](Cc1ccc(cc1)c2ccc3OCOc3c2)C(=O)N[CH]4[CH](O)Cc5ccccc45
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)CC(C2NC(=O)C(Cc3ccc(cc3)c4ccc5c(c4)OCO5)CC(=O)NO)O

Formula

C27 H26 N2 O6

Name

(2R)-2-[4-(1,3-benzodioxol-5-yl)benzyl]-N~4~-hydroxy-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide;
(R)-2-(4-(benzo[d][1,3]dioxol-5-yl)benzyl)-N4-hydroxy-N1-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl) succinamide

PDB chain

3ljz Chain D Residue 804 [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	3ljz Structure analysis reveals the flexibility of the ADAMTS-5 active site.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	G183 L184 L185 A186 L218 H222 E223 H226 H232 L239 F241 P242 I243 Y244 T245
Binding residue (residue number reindexed from 1)	G80 L81 L82 A83 L115 H119 E120 H123 H129 L136 F138 P139 I140 Y141 T142
Annotation score	1
Binding affinity	MOAD: Ki=7.3nM

Catalytic site (original residue number in PDB)	H222 E223 H226 H232
Catalytic site (residue number reindexed from 1)	H119 E120 H123 H129
Enzyme Commision number	3.4.24.-

	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:3ljz, PDBe:3ljz, PDBj:3ljz
PDBsum	3ljz
PubMed	21370305
UniProt	P45452\|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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Structure of PDB 3ljz Chain D Binding Site BS05