2W0D

Does a Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? A Case Study of Metalloproteinases.

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 (A, B, C, D)	MACROPHAGE METALLOELASTASE	polymer	164	18280.5	4	UniProt (P39900) Pfam (PF00413)	HOMO SAPIENS (HUMAN)	MME, MATRIX METALLOPROTEINASE-12, MACROPHAGE ELASTASE, ME, HME, MMP-12
2	E, EA, F, FA, J... (A, D, B, C)	ZINC ION	non-polymer		65.4	10	Chemie (ZN)
3	G, GA, H, HA, I... (A, D, B, C)	CALCIUM ION	non-polymer		40.1	12	Chemie (CA)
4	AA, CA, K, L, LA... (C, A, D)	ACETATE ION	non-polymer		59.0	7	Chemie (ACT)
5	DA, N, NA, T (C, A, D, B)	N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)AMINO]-3-METHYLBUTANAMIDE HYDROCHLORIDE	non-polymer		393.5	4	Chemie (CGS)
6	BA, JA (C, D)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
7	KA (D)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
8	OA, PA, QA, RA (A, B, C, D)	water	water		18.0	683	Chemie (HOH)

Sequence modifications

A, B, C, D: 106 - 263 (UniProt: P39900)

PDB	External Database	Details
Met 105	-	expression tag
His 264	-	expression tag
His 265	-	expression tag
His 266	-	expression tag
His 267	-	expression tag
His 268	-	expression tag
Ala 219	Glu 219	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	73121.8
Non-Polymers*	Number of molecules	36
	Total formula weight	3216.1
All*	Total formula weight	76337.9

*Water molecules are not included.