8UFT

Structure of human endothelial nitric oxide synthase P370N mutant heme domain in complex with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine

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)	Nitric oxide synthase 3	polymer	440	49362.8	4	UniProt (P29474) Pfam (PF02898)	Homo sapiens (human)	Constitutive NOS,cNOS,EC-NOS,NOS type III,NOSIII,Nitric oxide synthase,endothelial,Endothelial NOS,eNOS
2	AA, E, OA, Q (C, A, D, B)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	4	Chemie (HEM)
3	BA, F, PA, R (C, A, D, B)	5,6,7,8-TETRAHYDROBIOPTERIN	non-polymer		241.2	4	Chemie (H4B)
4	CA, G, QA, S (C, A, D, B)	(7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine	non-polymer		319.4	4	Chemie (WK2)
5	DA, EA, H, P, RA... (C, A, B, D)	ACETATE ION	non-polymer		59.0	6	Chemie (ACT)
6	FA, GA, I, SA, TA... (C, A, D, B)	2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	non-polymer		209.2	7	Chemie (BTB)
7	HA, IA, J, JA, K... (C, A, D, B)	GLYCEROL	non-polymer		92.1	8	Chemie (GOL)
8	KA, L, WA, X (C, A, D, B)	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL)
9	M, NA (A, C)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
10	N, O, Z (A, B)	CALCIUM ION	non-polymer		40.1	3	Chemie (CA)
11	LA, MA, XA, Y (C, D, B)	GADOLINIUM ATOM	non-polymer		157.3	4	Chemie (GD)
12	AB, BB, YA, ZA (C, D, A, B)	water	water		18.0	1319	Chemie (HOH)

Sequence modifications

A, B, C, D: 41 - 480 (UniProt: P29474)

PDB	External Database	Details
Glu 298	Asp 298	variant
Asn 370	Pro 370	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	197451.0
Non-Polymers*	Number of molecules	46
	Total formula weight	8286.1
All*	Total formula weight	205737.1

*Water molecules are not included.