3D36

how to switch off a histidine kinase: crystal structure of geobacillus stearothermophilus kinb with the inhibitor sda

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 170
  • Norm. En. per Res.: -4.2632
• Hub Node: A(2)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-86.0085	-187.7232	-451.015	-724.7467	170	15	22	20425	13	54	52
A-C	-29.1252	-25.4054	-174.568	-229.0986	62	9	3	7392	2	21	23
B-C	0.0	0.0	-0.0037	-0.0037	2	0	0	5	0	1	2

Interface residues

• A-B: ALA208A, ALA208B, ALA209A, ALA209B, ALA221A, ALA221B, ALA222A, ALA222B, ALA235A, ALA235B, ALA236A, ALA236B, ALA243A, ALA243B, ALA246A, ALA246B, ALA253A, ALA253B, ALA255A, ALA255B, ALA264A, ALA264B, ALA267A, ALA267B, ARG216A, ARG216B, ARG223A, ARG223B, ARG239A, ARG239B, ARG240A, ARG240B, ARG244A, ARG244B, ARG252A, ARG252B, ARG282B, ARG387A, ARG387B, ASN217A, ASN217B, ASP237B, ASP251A, ASP251B, ASP259A, ASP259B, CYS317B, GLN227A, GLN227B, GLN232A, GLN232B, GLN241A, GLN241B, GLN316A, GLN316B, GLU214A, GLU214B, GLU230A, GLU230B, GLU231A, GLU231B, GLU248A, GLU248B, GLU249A, GLU249B, GLU254A, GLU254B, GLU269A, GLU269B, GLU310A, GLU310B, GLU312A, GLU312B, GLU390A, GLU390B, GLY224A, GLY224B, HIS213A, HIS213B, ILE211A, ILE211B, ILE215A, ILE215B, ILE226A, ILE226B, ILE229A, ILE229B, ILE245A, ILE245B, ILE247A, ILE247B, ILE256A, ILE256B, ILE257A, ILE257B, ILE286A, ILE286B, ILE388A, ILE388B, ILE389A, ILE389B, LEU207A, LEU207B, LEU219A, LEU219B, LEU228A, LEU228B, LEU234A, LEU234B, LEU250A, LEU250B, LEU261A, LEU261B, LEU319A, LEU319B, LEU380A, LEU380B, LYS238B, LYS265A, LYS265B, LYS313A, LYS313B, LYS323A, LYS323B, LYS376B, MET383A, MET383B, MET392A, MET392B, PHE225A, PHE225B, PHE263A, PHE263B, PRO218A, PRO218B, PRO233A, PRO233B, PRO266A, PRO266B, PRO268A, PRO268B, PRO271A, PRO368A, PRO368B, SER210A, SER210B, SER212A, SER212B, SER391A, SER391B, THR220A, THR220B, THR258A, THR258B, THR262A, THR262B, THR270A, THR270B, TYR242A, TYR242B, TYR260A, TYR260B, TYR369A, TYR369B, TYR386A, TYR386B, VAL384A, VAL384B, VAL385A, VAL385B
• A-C: ALA16C, ALA221A, ALA222A, ALA235A, ALA246A, ARG216A, ARG223A, ARG239A, ARG240A, ARG36C, ASN20C, ASN217A, ASP237A, GLN227A, GLN232A, GLN241A, GLU11C, GLU18C, GLU230A, GLU231A, GLU248A, GLU249A, GLU24C, GLU27C, GLU32C, GLU7C, GLY224A, HIS213A, HIS3C, ILE226A, ILE229A, ILE245A, ILE26C, ILE29C, LEU19C, LEU219A, LEU21C, LEU228A, LEU234A, LEU28C, LEU4C, LEU8C, LEU9C, LYS15C, LYS17C, LYS238A, LYS2C, LYS31C, MET1C, PHE14C, PHE225A, PHE25C, PRO218A, PRO233A, PRO23C, SER12C, SER22C, SER5C, THR220A, TYR13C, TYR242A, VAL375A
• B-C: ILE247B, LEU21C