3BAL

crystal structure of an acetylacetone dioxygenase from acinetobacter johnsonii

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 82
  • Norm. En. per Res.: -5.4119
• 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	-138.1287	-13.0868	-491.303	-642.5185	130	21	11	16913	2	24	30
A-C	0.0	0.0	-96.6812	-96.6812	92	1	2	5428	0	10	5
A-D	-120.6687	21.799	-339.544	-438.4137	82	23	6	11404	3	24	16
B-C	-120.4712	21.1707	-344.479	-443.7795	82	18	6	11248	2	24	16
B-D	0.0	1.3758	-109.824	-108.4482	94	1	2	6031	0	10	6
C-D	-122.1282	-9.9934	-498.985	-631.1066	133	17	11	17120	2	25	30

Interface residues

• A-B: ALA102A, ALA102B, ALA10A, ALA10B, ALA49A, ALA49B, ALA90A, ALA90B, ALA92A, ALA92B, ARG80A, ARG80B, ASP18A, ASP18B, GLN114A, GLN114B, GLN36A, GLN36B, GLU11A, GLU11B, GLU12A, GLU12B, GLU43A, GLU43B, GLU69A, GLU69B, GLU83A, GLU98A, GLU98B, GLY101A, GLY101B, GLY68A, GLY68B, GLY75A, GLY75B, GLY87A, GLY87B, GLY96A, GLY96B, HIS104A, HIS104B, HIS39A, HIS39B, HIS64A, HIS64B, HIS8A, HIS8B, ILE16A, ILE16B, ILE50A, ILE50B, ILE63A, ILE63B, LEU103A, LEU103B, LEU120A, LEU120B, LEU38A, LEU38B, LEU72A, LEU72B, LYS15A, LYS15B, LYS74B, LYS76A, LYS76B, MET117A, MET117B, MET77A, MET77B, PHE115A, PHE115B, PHE119A, PHE119B, PHE71A, PHE71B, PHE97A, PHE97B, PRO42A, PRO42B, PRO67A, PRO67B, PRO93A, PRO93B, SER100A, SER100B, SER17A, SER17B, SER40A, SER40B, SER41A, SER41B, SER46A, SER46B, SER88A, SER88B, SER94A, SER94B, SER99A, SER99B, THR118A, THR118B, THR44A, THR44B, THR48A, THR48B, THR73A, THR73B, THR89A, THR89B, THR9A, THR9B, TRP47A, TRP47B, TYR116A, TYR116B, TYR13A, TYR13B, TYR21A, TYR21B, TYR70A, TYR70B, TYR91A, TYR91B, TYR95A, TYR95B, VAL14A, VAL14B, VAL79A, VAL79B
• A-C: ALA102A, ALA102C, ALA134A, ALA134C, ALA139A, ALA139C, ALA65A, ALA65C, ALA90A, ALA90C, ARG80C, ASN124A, ASN124C, ASP2A, ASP2C, CYS4A, CYS4C, GLU140A, GLU140C, GLU43A, GLU43C, GLU83A, GLY101A, GLY101C, GLY121A, GLY121C, GLY130A, GLY137A, GLY137C, GLY66A, GLY66C, GLY68A, GLY68C, GLY96C, HIS64A, HIS64C, ILE126A, ILE126C, ILE133A, ILE133C, ILE136A, ILE136C, ILE63A, ILE63C, LEU120A, LEU120C, LYS131A, LYS131C, LYS6A, LYS6C, MET1A, MET1C, PHE125A, PHE125C, PHE97A, PHE97C, PRO122A, PRO122C, PRO42A, PRO42C, PRO67A, PRO67C, SER100A, SER100C, SER135A, SER135C, SER41A, SER41C, SER45A, SER45C, SER46A, SER46C, SER88A, SER88C, SER94A, SER94C, SER99A, SER99C, THR44A, THR44C, THR89A, THR89C, TRP138A, TRP138C, TYR3A, TYR3C, TYR91A, TYR91C, TYR95A, TYR95C, VAL132A, VAL132C
• A-D: ALA10A, ALA10D, ALA139A, ALA139D, ALA141A, ALA141D, ALA49A, ALA49D, ASN20A, ASN20D, ASN5A, ASN5D, ASP2A, ASP2D, CYS4A, CYS4D, GLN142A, GLN142D, GLN36A, GLN36D, GLU11A, GLU11D, GLU12A, GLU12D, GLU43A, GLU43D, GLY143A, GLY143D, HIS39A, HIS39D, HIS8A, HIS8D, ILE16A, ILE16D, LEU120A, LEU120D, LEU146A, LEU146D, LEU37A, LEU37D, LEU38A, LEU38D, LYS149A, LYS149D, LYS15A, LYS15D, LYS6A, LYS6D, LYS7A, LYS7D, MET1A, MET1D, PRO42A, PRO42D, SER17A, SER17D, SER40A, SER40D, SER41A, SER41D, SER45A, SER45D, SER46A, SER46D, THR44A, THR44D, THR48A, THR48D, THR9A, THR9D, TRP138A, TRP138D, TRP145A, TRP145D, TRP47A, TRP47D, TYR13A, TYR13D, TYR3A, TYR3D, VAL14A, VAL14D
• B-C: ALA10B, ALA10C, ALA139B, ALA139C, ALA141B, ALA141C, ALA49B, ALA49C, ASN20B, ASN20C, ASN5B, ASN5C, ASP2B, ASP2C, CYS4B, CYS4C, GLN142B, GLN142C, GLN36B, GLN36C, GLU11B, GLU11C, GLU12B, GLU12C, GLU43B, GLU43C, GLY143B, GLY143C, HIS39B, HIS39C, HIS8B, HIS8C, ILE16B, ILE16C, LEU120B, LEU120C, LEU146B, LEU146C, LEU37B, LEU37C, LEU38B, LEU38C, LYS149B, LYS149C, LYS15B, LYS15C, LYS6B, LYS6C, LYS7B, LYS7C, MET1B, MET1C, PRO42B, PRO42C, SER17B, SER17C, SER40B, SER40C, SER41B, SER41C, SER45B, SER45C, SER46B, SER46C, THR44B, THR44C, THR48B, THR48C, THR9B, THR9C, TRP138B, TRP138C, TRP145B, TRP145C, TRP47B, TRP47C, TYR13B, TYR13C, TYR3B, TYR3C, VAL14B, VAL14C
• B-D: ALA102B, ALA102D, ALA134B, ALA134D, ALA139B, ALA139D, ALA65B, ALA65D, ALA90B, ALA90D, ARG80B, ASN124B, ASN124D, ASP127B, ASP127D, ASP2B, ASP2D, CYS4B, CYS4D, GLU140B, GLU140D, GLU43B, GLU43D, GLY101B, GLY101D, GLY121B, GLY121D, GLY137B, GLY137D, GLY66B, GLY66D, GLY68B, GLY68D, GLY87B, GLY96B, HIS64B, HIS64D, ILE126B, ILE126D, ILE133B, ILE133D, ILE136B, ILE136D, ILE63B, ILE63D, LEU120B, LEU120D, LYS131B, LYS131D, LYS6B, LYS6D, MET1B, MET1D, PHE125B, PHE125D, PHE97B, PHE97D, PRO122B, PRO122D, PRO42B, PRO42D, PRO67B, PRO67D, SER100B, SER100D, SER135B, SER135D, SER41B, SER41D, SER45B, SER45D, SER46B, SER46D, SER88B, SER88D, SER94B, SER94D, SER99B, SER99D, THR44B, THR44D, THR89B, THR89D, TRP138B, TRP138D, TRP47B, TYR3B, TYR3D, TYR70B, TYR91D, TYR95B, TYR95D, VAL132B, VAL132D
• C-D: ALA102C, ALA102D, ALA10C, ALA10D, ALA49C, ALA49D, ALA90C, ALA90D, ALA92C, ALA92D, ARG80C, ARG80D, ASP18C, ASP18D, GLN114C, GLN114D, GLN36C, GLN36D, GLU11C, GLU11D, GLU12C, GLU12D, GLU43C, GLU43D, GLU69C, GLU69D, GLU83C, GLU98C, GLU98D, GLY101C, GLY101D, GLY68C, GLY68D, GLY75C, GLY75D, GLY86D, GLY87C, GLY87D, GLY96C, GLY96D, HIS104C, HIS104D, HIS39C, HIS39D, HIS64C, HIS64D, HIS8C, HIS8D, ILE16C, ILE16D, ILE50C, ILE50D, ILE63C, ILE63D, LEU103C, LEU103D, LEU120C, LEU120D, LEU38C, LEU38D, LEU72C, LEU72D, LYS15C, LYS15D, LYS74C, LYS74D, LYS76C, LYS76D, MET117C, MET117D, MET77C, MET77D, PHE115C, PHE115D, PHE119C, PHE119D, PHE51C, PHE71C, PHE71D, PHE97C, PHE97D, PRO42C, PRO42D, PRO67C, PRO67D, PRO93C, PRO93D, SER100C, SER100D, SER17C, SER17D, SER40C, SER40D, SER41C, SER41D, SER46C, SER46D, SER88C, SER88D, SER94C, SER94D, SER99C, SER99D, THR118C, THR118D, THR44C, THR44D, THR48C, THR48D, THR73C, THR73D, THR89C, THR89D, THR9C, THR9D, TRP47C, TRP47D, TYR116C, TYR116D, TYR13C, TYR13D, TYR21C, TYR21D, TYR70C, TYR70D, TYR91C, TYR91D, TYR95C, TYR95D, VAL14C, VAL14D, VAL79C, VAL79D