8GSQ

Structure based studies reveal an atypical antipsychotic drug candidate - Paliperidone as a potent hSOD1 modulator with implications in ALS treatment.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, D, F, I... (A, B, D, F, I...)	Superoxide dismutase [Cu-Zn]	polymer	154	15958.8	6	UniProt (P00441) Pfam (PF00080)	Homo sapiens (human)	Superoxide dismutase 1,hSod1
2	C (C)	Superoxide dismutase [Cu-Zn]	polymer	155	16029.8	1	UniProt (P00441) Pfam (PF00080)	Homo sapiens (human)	Superoxide dismutase 1,hSod1
3	E, G (E, G)	Superoxide dismutase [Cu-Zn]	polymer	154	15840.6	2	UniProt (V9HWC9) Pfam (PF00080) UniProt (by SIFTS) (P00441)	Homo sapiens (human)	Superoxide dismutase 1,hSod1
4	H (H)	Superoxide dismutase [Cu-Zn]	polymer	153	15770.5	1	UniProt (V9HWC9) Pfam (PF00080) UniProt (by SIFTS) (P00441)	Homo sapiens (human)
5	K, M, O, Q, S... (A, B, C, D, E...)	ZINC ION	non-polymer		65.4	9	Chemie (ZN)
6	L, N, P, R, T... (A, B, C, D, E...)	GLYCEROL	non-polymer		92.1	6	Chemie (GOL)
7	X (H)	(9~{R})-3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-oxidanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one	non-polymer		426.5	1	Chemie (K4I)
8	AA, BA, CA, DA, EA... (A, B, C, D, E...)	water	water		18.0	991	Chemie (HOH)

Sequence modifications

C: 0 - 153 (UniProt: P00441)

PDB	External Database	Details
Ala -1	-	expression tag

E, G: 1 - 153 (UniProt: V9HWC9)

PDB	External Database	Details
Ala 0	-	expression tag
Ala 77	Glu 78	conflict

H: 1 - 152 (UniProt: V9HWC9)

PDB	External Database	Details
Ala 153	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	10
	Total formula weight	159234.1
Non-Polymers*	Number of molecules	16
	Total formula weight	1567.7
All*	Total formula weight	160801.8

*Water molecules are not included.