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Receptor Information

>4wzv Chain B (length=158) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYS
RDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDELWS
LGKGVGYSLFLVAAHEFGHALGLDHSSVPEALMYPMYRFTEGPPLHKDDV
NGIRHLYG

Ligand ID

E40

InChI

InChI=1S/C28H29N3O8S/c1-18(2)39-31(40(36,37)22-14-10-20(11-15-22)19-8-12-21(38-3)13-9-19)25(26(32)29-35)16-17-30-27(33)23-6-4-5-7-24(23)28(30)34/h4-15,18,25,35H,16-17H2,1-3H3,(H,29,32)/t25-/m1/s1

InChIKey

WQCXDERWRJMJQA-RUZDIDTESA-N

SMILES

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N(OC(C)C)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO
OpenEye OEToolkits 1.9.2	CC(C)ON(C(CCN1C(=O)c2ccccc2C1=O)C(=O)NO)S(=O)(=O)c3ccc(cc3)c4ccc(cc4)OC
OpenEye OEToolkits 1.9.2	CC(C)ON([C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)NO)S(=O)(=O)c3ccc(cc3)c4ccc(cc4)OC
CACTVS 3.385	COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N(OC(C)C)[CH](CCN3C(=O)c4ccccc4C3=O)C(=O)NO
ACDLabs 12.01	O=S(=O)(c2ccc(c1ccc(OC)cc1)cc2)N(OC(C)C)C(C(=O)NO)CCN4C(=O)c3ccccc3C4=O

Formula

C28 H29 N3 O8 S

Name

(2R)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-hydroxy-2-{[(4'-methoxybiphenyl-4-yl)sulfonyl](propan-2-yloxy)amino}butanamide;
EN140

PDB chain

4wzv Chain B Residue 301 [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	4wzv N-O-Isopropyl Sulfonamido-Based Hydroxamates as Matrix Metalloproteinase Inhibitors: Hit Selection and in Vivo Antiangiogenic Activity.
Resolution	1.65 Å
Binding residue (original residue number in PDB)	L187 A189 H190 A191 H226 E227 H230 H236 L243 Y245 P246 M247 Y248
Binding residue (residue number reindexed from 1)	L76 A78 H79 A80 H115 E116 H119 H125 L132 Y134 P135 M136 Y137
Annotation score	1
Binding affinity	MOAD: ic50=0.43nM BindingDB: IC50=0.430000nM

Catalytic site (original residue number in PDB)	H226 E227 H230 H236
Catalytic site (residue number reindexed from 1)	H115 E116 H119 H125
Enzyme Commision number	3.4.24.35: gelatinase B.

	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:4wzv, PDBe:4wzv, PDBj:4wzv
PDBsum	4wzv
PubMed	26263024
UniProt	P14780\|MMP9_HUMAN Matrix metalloproteinase-9 (Gene Name=MMP9)

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Structure of PDB 4wzv Chain B Binding Site BS02