6LS4

A novel anti-tumor agent S-40 in complex with tubulin

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (A, C)	Tubulin alpha-1B chain	polymer	451	50204.4	2	UniProt (Q2XVP4) Pfam (PF00091) Pfam (PF03953)	Sus scrofa (Pig)	Alpha-tubulin ubiquitous,Tubulin K-alpha-1,Tubulin alpha-ubiquitous chain
2	B, D (B, D)	Tubulin beta chain	polymer	445	49999.9	2	UniProt (P02554) Pfam (PF00091) Pfam (PF03953)	Sus scrofa (Pig)	Beta-tubulin
3	E (E)	Stathmin	polymer	152	18060.4	1	UniProt (F2Z508) Pfam (PF00836) UniProt (by SIFTS) (A0A4X1VCH4)	Sus scrofa (Pig)
4	F, M, Q (A, C, D)	GUANOSINE-5'-TRIPHOSPHATE	non-polymer		523.2	3	Chemie (GTP)
5	G, H, N, O, P... (A, C, D)	MAGNESIUM ION	non-polymer		24.3	6	Chemie (MG)
6	I (B)	GUANOSINE-5'-DIPHOSPHATE	non-polymer		443.2	1	Chemie (GDP)
7	J (B)	2-(N-MORPHOLINO)-ETHANESULFONIC ACID	non-polymer		195.2	1	Chemie (MES)
8	K (B)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
9	L, S (B, D)	3-[(4-cyclopropylphenyl)sulfonylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide	non-polymer		421.5	2	Chemie (S40)
10	T, U, V, W (A, B, C, D)	water	water		18.0	20	Chemie (HOH)

Sequence modifications

B, D: 1 - 445 (UniProt: P02554)

PDB	External Database	Details
Thr 55	Ala 55	conflict
Met 170	Val 170	conflict
Ser 296	Ala 296	conflict
Ile 316	Val 316	conflict

E: 2 - 142 (UniProt: F2Z508)

PDB	External Database	Details
Ala 1	-	expression tag
Leu 143	-	expression tag
Glu 144	-	expression tag
His 145	-	expression tag
His 146	-	expression tag
His 147	-	expression tag
His 148	-	expression tag
His 149	-	expression tag
His 150	-	expression tag
His 151	-	expression tag
His 152	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	5
	Total formula weight	218469.1
Non-Polymers*	Number of molecules	14
	Total formula weight	3288.9
All*	Total formula weight	221758.0

*Water molecules are not included.