5M0S

Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Ectonucleotide pyrophosphatase/phosphodiesterase family member 2	polymer	827	95037.7	1	UniProt (Q64610) Pfam (PF01033) Pfam (PF01663) Pfam (PF01223) In PDB	Rattus norvegicus (Norway Rat)	E-NPP 2,Autotaxin,Extracellular lysophospholipase D,LysoPLD
2	B	alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		1559.4	1	In PDB GlyTouCan (G37135JQ)
3	A	CALCIUM ION	non-polymer		40.1	1	Chemie (CA)
4	A	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
5	A	IODIDE ION	non-polymer		126.9	13	Chemie (IOD)
6	A	[3,5-bis(chloranyl)phenyl]methyl ~{N}-[2-[[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethyl]carbamate	non-polymer		637.7	1	Chemie (7CW)
7	A	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
8	A	THIOCYANATE ION	non-polymer		58.1	11	Chemie (SCN)
9	A	GLYCEROL	non-polymer		92.1	5	Chemie (GOL)
10		water	water		18.0	89	Chemie (HOH)

Sequence modifications

A: 36 - 862 (UniProt: Q64610)

PDB	External Database	Details
Ala 410	Asn 410	engineered mutation
Phe 581	Leu 581	engineered mutation
Thr 591	Arg 591	engineered mutation
Ala 806	Asn 806	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	95037.7
Branched	Number of molecules	1
	Total formula weight	1559.4
Non-Polymers*	Number of molecules	34
	Total formula weight	3580.7
All*	Total formula weight	100177.7

*Water molecules are not included.