9S33

Crystal structure of inhibitor-bound Helicobacter pylori urease

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C, E, G, I... (A, C, E, G, I...)	Urease subunit alpha	polymer	238	26643.7	6	UniProt (P14916) Pfam (PF00547) Pfam (PF00699)	Helicobacter pylori 26695	Urea amidohydrolase subunit alpha
2	B, D, F, H, J... (B, D, F, H, J...)	Urease subunit beta	polymer	569	61832.5	6	UniProt (P69996) Pfam (PF00449) Pfam (PF01979)	Helicobacter pylori 26695	Urea amidohydrolase subunit beta
3	BA, CA, FA, GA, M... (J, L, B, D, F...)	NICKEL (II) ION	non-polymer		58.7	12	Chemie (NI) PubChem (934)
4	DA, HA, O, S, V... (J, L, B, D, F...)	2-{[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-hydroxyacetamide	non-polymer		383.4	6	Chemie (FIA)
5	EA, P (K, C)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
6	AA, W (H, G)	PHOSPHATE ION	non-polymer		95.0	2	Chemie (PO4) PubChem (1061)
7	IA, JA, KA, LA, MA... (A, B, C, D, E...)	water	water		18.0	5796	Chemie (HOH)

Sequence modifications

A, C, E, G, I, K: 1 - 238 (UniProt: P14916)

PDB	External Database	Details
Arg 21	Lys 21	conflict
Val 226	Ala 226	conflict

B, D, F, H, J, L: 1 - 569 (UniProt: P69996)

PDB	External Database	Details
Thr 201	Ala 201	conflict

Contents of the asymmetric unit

Polymers	Number of chains	12
	Total formula weight	530857.6
Non-Polymers*	Number of molecules	22
	Total formula weight	3386.8
All*	Total formula weight	534244.3

*Water molecules are not included.