4ZG6

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, B	Ectonucleotide pyrophosphatase/phosphodiesterase family member 2	polymer	855	98332.6	2	UniProt (Q13822) Pfam (PF01033) Pfam (PF01663) Pfam (PF01223) In PDB	Homo sapiens (Human)	E-NPP 2,Autotaxin,Extracellular lysophospholipase D,LysoPLD
2	C, D	beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		586.5	2	In PDB GlyTouCan (G15407YE)
3	A, B	ZINC ION	non-polymer		65.4	4	Chemie (ZN)
4	A, B	CALCIUM ION	non-polymer		40.1	2	Chemie (CA)
5	A, B	SODIUM ION	non-polymer		23.0	4	Chemie (NA)
6	A, B	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
7	A, B	4-{(Z)-2-[6-chloro-1-(4-fluorobenzyl)-1H-indol-3-yl]-1-cyanoethenyl}benzoic acid	non-polymer		430.9	2	Chemie (4NY)
8	B, A	THIOCYANATE ION	non-polymer		58.1	12	Chemie (SCN)
9		water	water		18.0	614	Chemie (HOH)

Sequence modifications

A, B: 17 - 863 (UniProt: Q13822)

PDB	External Database	Details
Ala 411	Asn 411	engineered mutation
His 864	-	expression tag
His 865	-	expression tag
His 866	-	expression tag
His 867	-	expression tag
His 868	-	expression tag
His 869	-	expression tag
His 870	-	expression tag
His 871	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	196665.2
Branched	Number of molecules	2
	Total formula weight	1173.1
Non-Polymers*	Number of molecules	26
	Total formula weight	2176.6
All*	Total formula weight	200014.9

*Water molecules are not included.