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Receptor Information

>4gr3 Chain A (length=159) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINT
GMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWT
THSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADD
IRGIQSLYG

Ligand ID

R45

InChI

InChI=1S/C29H32BrN4O10P/c30-19-6-8-21(9-7-19)45(42,43)16-18(14-20-15-24(34-44-20)17-4-2-1-3-5-17)28(40)33-23(11-13-26(37)38)29(41)32-22(27(31)39)10-12-25(35)36/h1-9,15,18,22-23H,10-14,16H2,(H2,31,39)(H,32,41)(H,33,40)(H,35,36)(H,37,38)(H,42,43)/t18-,22+,23+/m1/s1

InChIKey

RXBMEHOLQJITJI-LEOXJPRUSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)C(CP(=O)(O)c1ccc(Br)cc1)Cc3onc(c2ccccc2)c3)CCC(=O)O
OpenEye OEToolkits 1.7.6	c1ccc(cc1)c2cc(on2)CC(CP(=O)(c3ccc(cc3)Br)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N
CACTVS 3.370	NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3
CACTVS 3.370	NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3
OpenEye OEToolkits 1.7.6	c1ccc(cc1)c2cc(on2)C[C@H](CP(=O)(c3ccc(cc3)Br)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N

Formula

C29 H32 Br N4 O10 P

Name

N-{(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alpha-glutamyl-L-al pha-glutamine;
RXP470A

PDB chain

4gr3 Chain A Residue 306 [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	4gr3 Molecular determinants of a selective matrix metalloprotease-12 inhibitor: insights from crystallography and thermodynamic studies.
Resolution	1.494 Å
Binding residue (original residue number in PDB)	H172 G179 I180 L181 A182 H183 T215 H218 E219 H222 H228 V235 F237 T239 Y240
Binding residue (residue number reindexed from 1)	H68 G75 I76 L77 A78 H79 T111 H114 E115 H118 H124 V131 F133 T135 Y136
Annotation score	1
Binding affinity	MOAD: Ki=15.5nM PDBbind-CN: -logKd/Ki=7.81,Ki=15.5nM BindingDB: Ki=16nM

Catalytic site (original residue number in PDB)	H218 E219 H222 H228
Catalytic site (residue number reindexed from 1)	H114 E115 H118 H124
Enzyme Commision number	3.4.24.65: macrophage elastase.

	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:4gr3, PDBe:4gr3, PDBj:4gr3
PDBsum	4gr3
PubMed	23343195
UniProt	P39900\|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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Structure of PDB 4gr3 Chain A Binding Site BS06