6SKB

Crystal Structure of Human Kallikrein 6 (N217D/I218Y/K224R) in complex with GSK3496783A

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C	Kallikrein-6	polymer	289	31407.5	3	UniProt (Q92876) Pfam (PF00089) In PDB	Homo sapiens (Human)	Neurosin,Protease M,SP59,Serine protease 18,Serine protease 9,Zyme
2	A, B, C	4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide	non-polymer		373.2	3	Chemie (LH5)
3	A, B, C	4-[(3~{R})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide	non-polymer		373.2	3	Chemie (RH5)
4	C	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
5		water	water		18.0	273	Chemie (HOH)

Sequence modifications

A, B, C: 6 - 245 (UniProt: Q92876)

PDB	External Database	Details
Met -50	-	initiating methionine
Pro -49	-	expression tag
Met -48	-	expression tag
Leu -47	-	expression tag
Ser -46	-	expression tag
Ala -45	-	expression tag
Ile -44	-	expression tag
Val -43	-	expression tag
Leu -42	-	expression tag
Tyr -41	-	expression tag
Val -40	-	expression tag
Leu -39	-	expression tag
Leu -38	-	expression tag
Ala -37	-	expression tag
Ala -36	-	expression tag
Ala -35	-	expression tag
Ala -34	-	expression tag
His -33	-	expression tag
Ser -32	-	expression tag
Ala -31	-	expression tag
Phe -30	-	expression tag
Ala -29	-	expression tag
Ala -28	-	expression tag
Met -27	-	expression tag
Val -26	-	expression tag
His -25	-	expression tag
His -24	-	expression tag
His -23	-	expression tag
His -22	-	expression tag
His -21	-	expression tag
His -20	-	expression tag
Ser -19	-	expression tag
Ala -18	-	expression tag
Gly -17	-	expression tag
Leu -16	-	expression tag
Val -15	-	expression tag
Pro -14	-	expression tag
Arg -13	-	expression tag
Gly -12	-	expression tag
Ser -11	-	expression tag
Gly -10	-	expression tag
Lys -9	-	expression tag
Glu -8	-	expression tag
Thr -7	-	expression tag
Ala -6	-	expression tag
Ala -5	-	expression tag
Ala -4	-	expression tag
Lys -3	-	expression tag
Phe -2	-	expression tag
Glu -1	-	expression tag
Arg 0	-	expression tag
Gln 1	-	expression tag
His 2	-	expression tag
Met 3	-	expression tag
Asp 4	-	expression tag
Ser 5	-	expression tag
Ser 7	Ala 13	conflict
Gly 8	Ala 14	conflict
Gly 9	Trp 15	conflict
Gly 10	Ala 16	conflict
Asp 11	Glu 17	conflict
Asp 12	Glu 18	conflict
Asp 13	Gln 19	conflict
Asp 14	Asn 20	conflict
Gly 74	Arg 78	conflict
Gln 76	Arg 80	conflict
Gln 132	Asn 134	conflict
Asp 217	Asn 215	engineered mutation
Tyr 218	Ile 216	engineered mutation
Arg 224	Lys 223	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	94222.6
Non-Polymers*	Number of molecules	7
	Total formula weight	2331.4
All*	Total formula weight	96553.9

*Water molecules are not included.