4ZGA

Structural basis for inhibition of human autotaxin by four novel compounds

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Ectonucleotide pyrophosphatase/phosphodiesterase family member 2	polymer	863	99128.6	1	UniProt (Q13822) Pfam (PF01033) Pfam (PF01663) Pfam (PF01223)	Homo sapiens (Human)	E-NPP 2,Autotaxin,Extracellular lysophospholipase D,LysoPLD
2	B (B)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	1	In PDB GlyTouCan (G42666HT)
3	C (A)	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
4	D, H (A)	CALCIUM ION	non-polymer		40.1	2	Chemie (CA) PubChem (271)
5	E (A)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
6	F, G (A)	THIOCYANATE ION	non-polymer		58.1	2	Chemie (SCN) PubChem (9322)
7	I (A)	ARACHIDONIC ACID	non-polymer		304.5	1	Chemie (ACD) PubChem (114670) PubChem (444899) PubChem (87131823) PubChem (87196993) PubChem (231) PubChem (5312542) PubChem (122652008) PubChem (92449654) PubChem (122651992) PubChem (122652036) PubChem (122652077) PubChem (12083498) PubChem (12096305) PubChem (12111897) PubChem (12183869) PubChem (12358407) PubChem (12358409) PubChem (12358410) PubChem (12358414) PubChem (12990988) PubChem (173636367) PubChem (173785266) PubChem (174059456) PubChem (175709969) PubChem (175736020) PubChem (175951410)
8	J (A)	(11aS)-6-(4-fluorobenzyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione	non-polymer		349.4	1	Chemie (4O3) PubChem (91936959) PubChem (118103509)
9	K (A)	water	water		18.0	18	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	99128.6
Branched	Number of molecules	1
	Total formula weight	424.4
Non-Polymers*	Number of molecules	8
	Total formula weight	977.6
All*	Total formula weight	100530.6

*Water molecules are not included.