4H1Q

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 (A, B)	Matrix metalloproteinase-9	polymer	160	17932.9	2	UniProt (P14780) Pfam (PF00413)	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	C, D, J, K (A, B)	ZINC ION	non-polymer		65.4	4	Chemie (ZN)
3	E, F, G, H, L... (A, B)	CALCIUM ION	non-polymer		40.1	7	Chemie (CA) PubChem (271)
4	I, O (A, B)	N-(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)-N'-(4-{[(3S)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide	non-polymer		1115.3	2	Chemie (0XX) PubChem (44402280)
5	P, Q (A, B)	water	water		18.0	326	Chemie (HOH)

Sequence modifications

A, B: 110 - 214 (UniProt: P14780)
A, B: 216 - 269 (UniProt: P14780)

PDB	External Database	Details
Gln 227	Glu 402	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	35865.7
Non-Polymers*	Number of molecules	13
	Total formula weight	2772.7
All*	Total formula weight	38638.5

*Water molecules are not included.