3GAS

crystal structure of helicobacter pylori heme oxygenase hugz in complex with heme

• Total interactions analyzed: 15
• Total true interactions: 11
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 215
  • Norm. En. per Res.: -4.6644
• 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	-232.2888	-39.4378	-731.129	-1002.8556	215	35	16	25981	12	78	78
A-E	0.0	0.0	-0.063	-0.063	3	0	0	25	0	2	3
A-F	-33.7416	-100.9077	-72.432	-207.0812	59	2	0	2850	7	35	33
B-C	-9.2878	-46.6786	-37.9625	-93.929	42	3	0	1763	2	30	26
B-D	0.0	-2.2782	-1.9378	-4.216	6	0	0	230	0	9	8
B-F	0.0	-2.1308	-2.4147	-4.5455	6	0	0	250	0	11	8
C-D	-233.1802	-34.4899	-757.217	-1024.8872	220	38	16	26506	13	76	78
C-E	0.0	0.0	-0.0143	-0.0143	3	0	0	4	0	2	3
D-E	-18.6697	-54.3323	-48.3428	-121.3448	45	3	0	2129	3	33	29
D-F	-7.4858	-4.7976	-6.7479	-19.0313	9	4	0	518	0	10	8
E-F	-235.3277	-14.0049	-738.95	-988.2826	215	31	16	25914	11	74	78

Interface residues

• A-B: ALA104A, ALA104B, ALA117A, ALA117B, ALA134A, ALA134B, ALA158A, ALA158B, ALA161A, ALA161B, ALA196A, ALA196B, ALA204A, ALA204B, ALA227A, ALA248A, ALA248B, ARG164A, ARG164B, ARG166A, ARG166B, ARG168A, ARG168B, ARG178A, ARG178B, ARG203A, ARG203B, ARG219A, ARG219B, ARG54A, ARG54B, ASN109A, ASN109B, ASN143A, ASN143B, ASN146A, ASN146B, ASN172A, ASN243A, ASN243B, ASN246A, ASN246B, ASN58A, ASN58B, ASP154A, ASP154B, ASP207A, ASP207B, ASP229A, ASP39A, ASP39B, ASP99A, ASP99B, CYS102A, CYS102B, CYS114A, CYS114B, GLN206A, GLN206B, GLN41A, GLN41B, GLU132A, GLU132B, GLU135A, GLU135B, GLU148A, GLU148B, GLU153A, GLU153B, GLU155A, GLU155B, GLU217A, GLU56A, GLU56B, GLU60A, GLU60B, GLY110A, GLY110B, GLY139A, GLY139B, GLY194A, GLY194B, GLY195A, GLY195B, GLY197A, GLY197B, GLY198A, GLY198B, GLY218A, GLY42A, GLY42B, GLY97A, GLY97B, HIS107A, HIS107B, HIS111A, HIS111B, HIS136A, HIS136B, HIS145A, HIS145B, HIS209A, HIS209B, HIS245A, HIS245B, HIS249A, HIS59A, HIS59B, ILE162A, ILE162B, ILE190A, ILE190B, ILE199A, ILE199B, ILE202A, ILE202B, ILE55A, ILE55B, LEU103A, LEU103B, LEU106A, LEU106B, LEU119A, LEU119B, LEU152A, LEU152B, LEU163A, LEU163B, LEU167A, LEU167B, LEU53A, LEU53B, LYS157A, LYS157B, LYS159A, LYS159B, LYS165A, LYS165B, LYS170A, LYS170B, LYS192A, LYS192B, LYS200A, LYS200B, LYS216A, LYS216B, LYS62A, LYS62B, PHE137B, PHE151A, PHE151B, PHE186A, PHE186B, PHE189A, PHE189B, PHE208A, PHE208B, PHE224A, PHE224B, PHE247A, PHE247B, PHE24A, PHE24B, PHE57A, PHE57B, PHE98A, PHE98B, PRO118A, PRO118B, PRO244A, PRO244B, SER100A, SER100B, SER115A, SER115B, SER131A, SER131B, SER156A, SER156B, SER160A, SER160B, SER40A, SER40B, THR105A, THR105B, THR171A, THR171B, THR193A, THR193B, THR201A, THR201B, TYR116A, TYR116B, TYR129A, TYR129B, TYR169A, TYR169B, VAL101A, VAL101B, VAL112A, VAL112B, VAL113A, VAL113B, VAL133A, VAL133B, VAL147A, VAL147B, VAL149A, VAL149B, VAL221A, VAL221B, VAL238A, VAL238B, VAL61A, VAL61B
• A-E: GLU60E, LYS62E, LYS65A
• A-F: ALA11A, ALA11F, ALA180F, ALA185F, ALA196F, ARG203F, ARG4A, ARG4F, ASN3A, ASN69A, ASP122F, ASP183F, ASP187A, ASP187F, ASP63A, ASP66A, ASP99F, GLU181F, GLU191A, GLU191F, GLU7A, GLU7F, GLU96F, GLY123F, GLY179F, GLY194A, GLY194F, GLY195A, GLY195F, HIS12A, HIS12F, HIS8A, HIS8F, ILE190A, ILE190F, ILE5A, ILE5F, ILE72F, LEU2A, LYS184A, LYS184F, LYS192A, LYS192F, LYS200A, LYS65A, LYS68A, LYS68F, PHE182F, PHE186F, PHE189A, PHE189F, PRO64A, SER121F, SER188A, SER188F, THR193A, THR193F, TYR67A, VAL38A
• B-C: ALA11C, ALA180B, ALA185B, ARG203B, ARG4B, ARG4C, ASN3C, ASN69C, ASP122B, ASP183B, ASP187B, ASP63C, ASP66C, GLU181B, GLU191B, GLU191C, GLU7C, GLY123B, GLY179B, GLY194B, GLY194C, HIS12B, HIS12C, HIS8B, HIS8C, ILE190B, ILE190C, ILE5C, ILE72B, LEU2C, LYS184B, LYS192B, LYS200C, LYS65C, LYS68B, LYS68C, PHE182B, PHE186B, PRO64C, SER188B, THR193B, TYR67C
• B-D: ARG4B, ASP63B, GLN41D, GLU60D, LYS62D, LYS65B
• B-F: ARG4F, ASP63F, GLN41B, GLU60B, LYS62B, LYS65F
• C-D: ALA104C, ALA104D, ALA117C, ALA117D, ALA134C, ALA134D, ALA158C, ALA158D, ALA161C, ALA161D, ALA196C, ALA196D, ALA204C, ALA204D, ALA227D, ALA248C, ALA248D, ARG164C, ARG164D, ARG166C, ARG166D, ARG168C, ARG168D, ARG178C, ARG178D, ARG203C, ARG203D, ARG219C, ARG219D, ARG54C, ARG54D, ASN109C, ASN109D, ASN143C, ASN143D, ASN146C, ASN146D, ASN172C, ASN172D, ASN243C, ASN243D, ASN246C, ASN246D, ASN58C, ASN58D, ASP154C, ASP154D, ASP207C, ASP207D, ASP229D, ASP39C, ASP39D, ASP99C, ASP99D, CYS102C, CYS102D, CYS114C, CYS114D, GLN206C, GLN206D, GLN41C, GLN41D, GLU132C, GLU132D, GLU135C, GLU135D, GLU148C, GLU148D, GLU153C, GLU153D, GLU155C, GLU155D, GLU217C, GLU217D, GLU56C, GLU56D, GLU60C, GLU60D, GLY110C, GLY110D, GLY139C, GLY139D, GLY194C, GLY194D, GLY195C, GLY195D, GLY197C, GLY197D, GLY198C, GLY198D, GLY218D, GLY42C, GLY42D, GLY97C, GLY97D, HIS107C, HIS107D, HIS111C, HIS111D, HIS136C, HIS136D, HIS145C, HIS145D, HIS209C, HIS209D, HIS245C, HIS245D, HIS249C, HIS249D, HIS59C, HIS59D, ILE162C, ILE162D, ILE190C, ILE190D, ILE199C, ILE199D, ILE202C, ILE202D, ILE55C, ILE55D, LEU103C, LEU103D, LEU106C, LEU106D, LEU119C, LEU119D, LEU152C, LEU152D, LEU163C, LEU163D, LEU167C, LEU167D, LEU53C, LEU53D, LYS157C, LYS157D, LYS159C, LYS159D, LYS165C, LYS165D, LYS170C, LYS170D, LYS192C, LYS192D, LYS200C, LYS200D, LYS216C, LYS216D, LYS62C, LYS62D, PHE137C, PHE137D, PHE151C, PHE151D, PHE186C, PHE186D, PHE189C, PHE189D, PHE208C, PHE208D, PHE224C, PHE224D, PHE247C, PHE247D, PHE24C, PHE24D, PHE57C, PHE57D, PHE98C, PHE98D, PRO118C, PRO118D, PRO244C, PRO244D, SER100C, SER100D, SER115C, SER115D, SER131C, SER131D, SER156C, SER156D, SER160C, SER160D, SER40C, SER40D, THR105C, THR105D, THR171C, THR171D, THR193C, THR193D, THR201C, THR201D, TYR116C, TYR116D, TYR129C, TYR129D, TYR169C, TYR169D, VAL101C, VAL101D, VAL112C, VAL112D, VAL113C, VAL113D, VAL130C, VAL133C, VAL133D, VAL147C, VAL147D, VAL149C, VAL149D, VAL221C, VAL221D, VAL238C, VAL238D, VAL61C, VAL61D
• C-E: ASP63E, LYS62C, LYS65E
• D-E: ALA11E, ALA180D, ALA185D, ARG203D, ARG4D, ARG4E, ASN3E, ASN69E, ASP122D, ASP183D, ASP187D, ASP63E, ASP66E, ASP99D, GLU181D, GLU191D, GLU191E, GLU7E, GLY123D, GLY179D, GLY194D, GLY194E, GLY195D, HIS12D, HIS12E, HIS8D, HIS8E, ILE190D, ILE5E, ILE72D, LYS184D, LYS184E, LYS192D, LYS192E, LYS65E, LYS68D, LYS68E, PHE182D, PHE186D, PHE189D, PRO64E, SER121D, SER188D, THR193D, TYR67E
• D-F: ASP63D, ASP63F, GLU60F, LYS62F, LYS65D, PRO64F, SER40F, TYR67F, VAL61F
• E-F: ALA104E, ALA104F, ALA117E, ALA117F, ALA134E, ALA134F, ALA158E, ALA158F, ALA161E, ALA161F, ALA196E, ALA196F, ALA204E, ALA204F, ALA227E, ALA227F, ALA248E, ALA248F, ARG164E, ARG164F, ARG166E, ARG166F, ARG168E, ARG168F, ARG178E, ARG178F, ARG203E, ARG203F, ARG219E, ARG219F, ARG54E, ARG54F, ASN109E, ASN109F, ASN143E, ASN143F, ASN146E, ASN146F, ASN172F, ASN243E, ASN243F, ASN246E, ASN246F, ASN58E, ASN58F, ASP154E, ASP154F, ASP207E, ASP207F, ASP39E, ASP39F, ASP99E, ASP99F, CYS102E, CYS102F, CYS114E, CYS114F, GLN206E, GLN206F, GLN41E, GLN41F, GLU132E, GLU132F, GLU135E, GLU135F, GLU148E, GLU148F, GLU153E, GLU153F, GLU155E, GLU155F, GLU217F, GLU56E, GLU56F, GLU60E, GLU60F, GLY110E, GLY110F, GLY139E, GLY139F, GLY194E, GLY194F, GLY195E, GLY195F, GLY197E, GLY197F, GLY198E, GLY198F, GLY42E, GLY42F, GLY97E, GLY97F, HIS107E, HIS107F, HIS111E, HIS111F, HIS136E, HIS136F, HIS145E, HIS145F, HIS209E, HIS209F, HIS245E, HIS245F, HIS249F, HIS59E, HIS59F, ILE162E, ILE162F, ILE190E, ILE190F, ILE199E, ILE199F, ILE202E, ILE202F, ILE55E, ILE55F, LEU103E, LEU103F, LEU106E, LEU106F, LEU119E, LEU119F, LEU152E, LEU152F, LEU163E, LEU163F, LEU167E, LEU167F, LEU53E, LEU53F, LYS157E, LYS157F, LYS159E, LYS159F, LYS165E, LYS165F, LYS170E, LYS170F, LYS192E, LYS192F, LYS200E, LYS200F, LYS216E, LYS216F, LYS62E, LYS62F, PHE137E, PHE137F, PHE151E, PHE151F, PHE186E, PHE186F, PHE189E, PHE189F, PHE208E, PHE208F, PHE224E, PHE224F, PHE247E, PHE247F, PHE24E, PHE24F, PHE57E, PHE57F, PHE98E, PHE98F, PRO118E, PRO118F, PRO244E, PRO244F, SER100E, SER100F, SER115E, SER115F, SER131E, SER131F, SER156E, SER156F, SER160E, SER160F, SER40E, SER40F, THR105E, THR105F, THR171E, THR171F, THR193E, THR193F, THR201E, THR201F, TYR116E, TYR116F, TYR129E, TYR129F, TYR169E, TYR169F, VAL101E, VAL101F, VAL112E, VAL112F, VAL113E, VAL113F, VAL133E, VAL133F, VAL147E, VAL147F, VAL149E, VAL149F, VAL221E, VAL221F, VAL238E, VAL238F, VAL61E, VAL61F