2DIO

crystal structure of the allene oxide cyclase 2 with bound inhibitor vernolic acid

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 106
  • Norm. En. per Res.: -3.3282
• 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	-24.0913	-60.0775	-268.619	-352.7879	106	10	5	11075	4	21	19
A-C	-22.7468	-58.4928	-262.167	-343.4065	111	13	5	11057	4	20	18
B-C	-25.5236	-59.6947	-265.664	-350.8822	107	9	5	11135	3	20	20

Interface residues

• A-B: ALA114B, ALA119A, ALA125A, ALA125B, ALA150A, ALA38B, ALA68A, ALA87B, ARG29A, ARG84B, ASN185A, ASN188A, ASN37A, ASN37B, ASN53A, ASP47B, CYS71A, CYS71B, GLN102A, GLN102B, GLN128B, GLU123A, GLU75B, GLU79B, GLU86B, GLY103B, GLY117A, GLY117B, GLY118A, GLY120A, GLY124A, GLY127B, GLY148A, GLY44B, GLY46B, GLY65A, GLY69A, GLY94A, GLY97A, HIS30A, HIS76B, HIS98A, ILE115A, ILE115B, ILE121A, ILE34A, ILE66A, ILE74B, LEU106B, LEU113B, LEU146B, LEU149A, LEU35A, LEU35B, LEU45B, LEU48A, LEU48B, LEU70A, LEU70B, LEU99A, LYS130B, LYS147B, LYS15B, LYS33A, LYS36A, LYS36B, PHE112B, PHE122A, PHE39B, PHE51A, PHE85B, PHE91A, PRO104B, PRO32A, PRO50A, SER100A, SER100B, SER111B, SER31A, SER40B, SER90A, THR116A, THR116B, THR187A, THR52A, THR67A, THR88A, THR88B, TYR105B, TYR108B, TYR126A, TYR126B, TYR145B, TYR186A, TYR89A, TYR89B, TYR92A, VAL101A, VAL101B, VAL129B, VAL16B, VAL49A, VAL72A, VAL72B, VAL73B, VAL77B
• A-C: ALA114A, ALA119C, ALA125A, ALA125C, ALA150C, ALA38A, ALA68C, ALA87A, ARG29C, ARG63C, ARG84A, ASN185C, ASN188C, ASN25C, ASN37A, ASN37C, ASN53C, ASP47A, CYS71A, CYS71C, GLN102A, GLN102C, GLN128A, GLU109A, GLU123C, GLU75A, GLU79A, GLU86A, GLY103A, GLY117A, GLY117C, GLY118C, GLY120C, GLY124C, GLY127A, GLY148C, GLY44A, GLY46A, GLY65C, GLY69C, GLY94C, GLY97C, HIS30C, HIS76A, HIS98C, ILE115A, ILE115C, ILE121C, ILE34C, ILE66C, ILE74A, LEU106A, LEU113A, LEU146A, LEU149C, LEU35A, LEU35C, LEU45A, LEU48A, LEU48C, LEU70A, LEU70C, LEU99C, LYS130A, LYS147A, LYS33C, LYS36A, LYS36C, LYS80A, PHE112A, PHE122C, PHE39A, PHE51C, PHE85A, PHE91C, PHE93C, PRO104A, PRO32C, PRO50C, PRO78A, SER100A, SER100C, SER111A, SER31C, SER40A, SER90C, THR116A, THR116C, THR187C, THR52C, THR67C, THR88A, THR88C, TYR105A, TYR108A, TYR126A, TYR126C, TYR145A, TYR186C, TYR89A, TYR89C, TYR92C, VAL101A, VAL101C, VAL129A, VAL16A, VAL49C, VAL72A, VAL72C, VAL73A, VAL77A
• B-C: ALA114C, ALA119B, ALA125B, ALA125C, ALA150B, ALA38C, ALA68B, ALA87C, ARG29B, ARG84C, ASN185B, ASN188B, ASN25B, ASN37B, ASN37C, ASN53B, ASP47C, CYS71B, CYS71C, GLN102B, GLN102C, GLN128C, GLU123B, GLU75C, GLU79C, GLU86C, GLY103C, GLY117B, GLY117C, GLY118B, GLY120B, GLY124B, GLY127C, GLY148B, GLY44C, GLY46C, GLY65B, GLY69B, GLY94B, GLY97B, HIS30B, HIS76C, HIS98B, ILE115B, ILE115C, ILE121B, ILE34B, ILE66B, ILE74C, LEU106C, LEU113C, LEU146C, LEU35B, LEU35C, LEU45C, LEU48B, LEU48C, LEU70B, LEU70C, LEU99B, LYS130C, LYS147C, LYS33B, LYS36B, LYS36C, PHE112C, PHE122B, PHE39C, PHE51B, PHE85C, PHE91B, PHE93B, PRO104C, PRO32B, PRO50B, PRO78C, SER100B, SER100C, SER111C, SER31B, SER40C, SER90B, THR116B, THR116C, THR187B, THR52B, THR67B, THR88B, THR88C, TYR105C, TYR108C, TYR126B, TYR126C, TYR145C, TYR186B, TYR89B, TYR89C, TYR92B, VAL101B, VAL101C, VAL129C, VAL16C, VAL49B, VAL72B, VAL72C, VAL73C, VAL77C