4H82

Crystal structure of mutant MMP-9 catalytic domain in complex with a twin inhibitor.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D	Matrix metalloproteinase-9	polymer	160	17932.9	4	UniProt (P14780) Pfam (PF00413) In PDB	Homo sapiens (human)	MMP-9, 92 kDa gelatinase, 92 kDa type IV collagenase, Gelatinase B, GELB, 67 kDa matrix metalloproteinase-9, 82 kDa matrix metalloproteinase-9
2	D, A, B, C	ZINC ION	non-polymer		65.4	8	Chemie (ZN)
3	A, D, B, C	CALCIUM ION	non-polymer		40.1	12	Chemie (CA)
4	D, A	N,N'-bis(2-{(biphenyl-4-ylsulfonyl)[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino}ethyl)benzene-1,3-dicarboxamide (non-preferred name)	non-polymer		913.1	2	Chemie (L29)
5	C, D	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	7	Chemie (PEG)
6	C	PROPANOIC ACID	non-polymer		74.1	1	Chemie (PPI)
7	C	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
8	D	S-1,2-PROPANEDIOL	non-polymer		76.1	3	Chemie (PGO)
9		water	water		18.0	704	Chemie (HOH)

Sequence modifications

A, B, C, D: 110 - 215 (UniProt: P14780)
A, B, C, D: 216 - 269 (UniProt: P14780)

PDB	External Database	Details
Gln 227	Glu 402	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	71731.5
Non-Polymers*	Number of molecules	34
	Total formula weight	3967.6
All*	Total formula weight	75699.1

*Water molecules are not included.