3LGH

crystal structure of nikr from helicobacter pylori with variable ni site coordination

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 114
  • Norm. En. per Res.: -4.9979
• Hub Node: A(3)

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	-60.5575	-61.4645	-447.738	-569.76	114	22	19	19917	6	62	56
A-C	-15.0411	-1.9116	-205.848	-222.8008	105	10	13	10924	0	17	24
A-D	0.0	0.0	-0.1555	-0.1555	6	0	0	48	0	3	0
B-C	0.0	-3.1809	-1.7373	-4.9182	20	0	0	250	0	11	2
B-D	-8.747	-7.4993	-189.005	-205.2513	95	5	13	9881	1	15	22

Interface residues

• A-B: ALA136A, ALA55A, ALA55B, ARG122B, ARG12A, ARG12B, ARG28A, ARG28B, ARG37A, ARG37B, ARG42A, ARG42B, ARG46A, ARG46B, ASN147B, ASN20A, ASN20B, ASN27A, ASN27B, ASN32A, ASN32B, ASN53A, ASN53B, ASN58B, ASP23A, ASP23B, ASP26A, ASP26B, ASP43A, ASP43B, ASP52A, ASP52B, ASP57A, GLN121B, GLN124A, GLN124B, GLN18A, GLN18B, GLN19A, GLN19B, GLU126B, GLU145B, GLU24A, GLU24B, GLU39A, GLU39B, GLU47A, GLU47B, GLU51A, GLU51B, GLU56A, GLU56B, GLY128A, GLY128B, GLY129A, GLY129B, ILE10A, ILE10B, ILE11A, ILE11B, ILE29A, ILE29B, ILE45A, ILE45B, LEU125A, LEU125B, LEU17A, LEU17B, LEU21A, LEU21B, LEU22A, LEU22B, LEU25A, LEU25B, LEU40A, LEU40B, LEU49A, LEU49B, LYS134A, LYS137A, LYS31A, LYS31B, LYS48A, LYS48B, LYS64B, MET44A, MET44B, PHE118B, PHE135A, PHE13A, PHE13B, PHE144B, SER142B, SER143B, SER14A, SER14B, SER16A, SER16B, SER36A, SER38A, SER38B, SER9B, TRP54A, TRP54B, TYR146B, TYR34A, TYR34B, VAL133A, VAL15A, VAL15B, VAL41A, VAL41B, VAL50A, VAL50B
• A-C: ALA136A, ALA136C, ALA141A, ALA141C, ALA66A, ALA66C, ARG122C, ARG131C, ARG28A, ARG42A, ARG46A, ASN106A, ASN106C, ASN32A, ASP103C, ASP43A, CYS107A, CYS96A, CYS96C, GLN114A, GLN114C, GLN121C, GLN124C, GLU109A, GLU109C, GLU126C, GLU39A, GLU47A, GLU51A, GLY128C, GLY129C, GLY132C, GLY33A, HIS101A, HIS101C, HIS99A, HIS99C, ILE100A, ILE100C, ILE111A, ILE111C, ILE112A, ILE112C, ILE127C, ILE29A, ILE30A, ILE65A, ILE65C, ILE71A, ILE71C, LEU108A, LEU108C, LEU113A, LEU113C, LEU125C, LEU130C, LEU138A, LEU138C, LEU40A, LEU49A, LEU68A, LEU68C, LEU95A, LEU95C, LYS134A, LYS134C, LYS137A, LYS137C, LYS140A, LYS140C, LYS31A, LYS48A, LYS64A, LYS64C, MET102A, MET102C, MET44A, PHE118C, PHE135A, PHE135C, SER117C, SER142A, SER142C, SER35A, SER36A, SER63A, THR110A, THR110C, THR139A, THR139C, THR97A, THR97C, THR98A, THR98C, TRP54A, TYR34A, TYR72C, VAL133C, VAL50A, VAL67A, VAL67C, VAL69A, VAL69C, VAL70A, VAL70C
• A-D: ASN20A, GLN18A, LEU21A, LYS134D, LYS137D, PHE135D
• B-C: ALA141C, ALA55B, ARG131C, ASN20B, ASP57B, GLN18B, GLU24B, GLU56B, GLY129C, GLY132C, LEU130C, LEU21B, LYS134C, LYS137C, LYS140C, LYS48B, LYS64C, PHE135C, SER142C, VAL133C
• B-D: ALA136B, ALA136D, ALA141B, ALA141D, ALA66B, ALA66D, ARG131D, ARG42B, ARG46B, ASN106B, ASN106D, ASN147B, ASN32B, ASP103B, ASP103D, ASP43B, ASP73D, CYS107B, CYS107D, CYS96B, CYS96D, GLN114B, GLN114D, GLN121D, GLN124D, GLU109B, GLU109D, GLU145B, GLU39B, GLU47B, GLY129D, GLY33B, HIS101B, HIS101D, HIS105D, HIS99B, HIS99D, ILE100B, ILE100D, ILE111B, ILE111D, ILE112B, ILE112D, ILE65B, ILE65D, ILE71B, ILE71D, LEU108B, LEU108D, LEU113B, LEU113D, LEU125D, LEU138B, LEU138D, LEU68B, LEU68D, LEU95B, LEU95D, LYS134B, LYS134D, LYS137B, LYS137D, LYS140B, LYS140D, LYS64B, LYS64D, MET102B, MET102D, PHE135B, PHE135D, PHE144B, SER142B, SER143B, SER35B, SER63B, SER9B, THR110B, THR110D, THR139B, THR139D, THR97B, THR97D, THR98B, THR98D, TYR146B, TYR34B, TYR72D, VAL133D, VAL50B, VAL67B, VAL67D, VAL69B, VAL69D, VAL70B, VAL70D