3KU4

trapping of an oxocarbenium ion intermediate in up crystals

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 202
  • Norm. En. per Res.: -3.5785
• Hub Node: B(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	-109.786	-9.8217	-603.242	-722.8497	202	40	17	25038	6	68	55
B-C	-12.7293	1.2752	-40.6369	-52.091	30	1	1	1825	0	9	13
B-D	-5.7657	0.3614	-114.665	-120.0693	62	1	2	4423	0	16	9
C-D	-76.5822	-12.832	-588.091	-677.5052	201	31	19	24260	8	67	52

Interface residues

• A-B: ALA115A, ALA115B, ALA222A, ALA222B, ALA237A, ALA237B, ALA255A, ALA255B, ALA259A, ALA259B, ARG174A, ARG174B, ARG177A, ARG177B, ARG218A, ARG218B, ARG274B, ARG93A, ARG93B, ASN22A, ASN22B, ASN258A, ASN258B, ASP159A, ASP159B, ASP211A, ASP211B, ASP220A, ASP220B, ASP230A, ASP230B, ASP233A, ASP233B, ASP278A, ASP278B, ASP31A, ASP31B, ASP92B, CYS161A, CYS161B, CYS208B, CYS21A, CYS21B, CYS224A, CYS224B, CYS257A, CYS257B, CYS260A, CYS260B, GLN168A, GLN168B, GLN19A, GLN19B, GLN216A, GLN216B, GLN232A, GLN232B, GLN279A, GLN279B, GLU120A, GLU120B, GLU165A, GLU167A, GLU167B, GLU175A, GLU175B, GLU214A, GLU214B, GLU228A, GLU228B, GLU249A, GLU249B, GLU30A, GLU30B, GLY108A, GLY108B, GLY110A, GLY110B, GLY172A, GLY172B, GLY215A, GLY215B, GLY217A, GLY217B, GLY221A, GLY221B, GLY261A, GLY261B, GLY59A, GLY59B, HIS107B, HIS119A, HIS119B, HIS24A, HIS24B, HIS35A, HIS35B, ILE114A, ILE114B, ILE116A, ILE116B, ILE122A, ILE122B, ILE169A, ILE169B, ILE25A, ILE25B, ILE280A, ILE280B, ILE32A, ILE32B, LEU118A, LEU118B, LEU121A, LEU121B, LEU124A, LEU124B, LEU171A, LEU171B, LEU20A, LEU20B, LEU210A, LEU210B, LEU219A, LEU219B, LEU223A, LEU223B, LEU235A, LEU235B, LEU262A, LEU262B, LEU33A, LEU33B, LYS123A, LYS123B, LYS163A, LYS173A, LYS173B, LYS229A, LYS229B, LYS231A, LYS231B, MET109A, MET109B, MET117A, MET117B, MET207A, MET207B, MET248A, MET248B, MET256A, MET256B, MET28A, MET28B, PHE162A, PHE162B, PHE166A, PHE166B, PHE212A, PHE212B, PHE36A, PHE36B, PRO112A, PRO112B, PRO160A, PRO160B, PRO23A, PRO23B, PRO61A, PRO61B, SER113A, SER113B, SER225A, SER225B, SER60A, SER60B, THR209A, THR209B, THR227A, THR227B, THR91B, TYR126A, TYR126B, TYR213A, TYR213B, TYR226A, TYR226B, TYR234A, TYR234B, TYR34A, TYR34B, TYR94A, TYR94B, VAL111A, VAL111B, VAL170A, VAL170B, VAL176A, VAL18A, VAL18B, VAL252A, VAL252B
• B-C: ALA222C, ALA82B, ALA95B, ARG93B, ASN86B, ASP230C, ASP83B, ASP92B, CYS224C, CYS88B, GLU214C, GLU228C, GLU89B, GLY81B, GLY90B, HIS35B, ILE87B, LEU219C, LEU223C, LYS229C, LYS65B, MET96B, PHE97B, PRO85B, SER225C, SER37B, THR227C, THR91B, TYR226C, TYR84B
• B-D: ALA254D, ALA255D, ALA259D, ALA26D, ALA27D, ALA47B, ALA78B, ALA82B, ARG177D, ASN178D, ASN22D, ASN258D, ASN86B, ASP180D, ASP44B, ASP83B, CYS21D, CYS257D, CYS260D, CYS88B, GLN168D, GLN19D, GLU175D, GLU30D, GLU89B, GLY100B, GLY261D, GLY50B, GLY76B, GLY81B, HIS24D, HIS43B, HIS79B, ILE25D, ILE87B, LEU17D, LEU20D, LEU262D, LEU38B, LYS29D, LYS98B, MET256D, MET28D, MET48B, MET96B, PHE45B, PHE49B, PHE77B, PHE97B, PRO101B, PRO23D, PRO46B, PRO80B, PRO85B, SER39B, SER41B, THR42B, TYR126D, TYR84B, VAL176D, VAL18D, VAL99B
• C-D: ALA115C, ALA115D, ALA222C, ALA222D, ALA237C, ALA237D, ALA255C, ALA255D, ALA259C, ALA259D, ARG174C, ARG174D, ARG177C, ARG177D, ARG218C, ARG218D, ARG274C, ARG274D, ARG63C, ARG93D, ASN22C, ASN22D, ASN258C, ASN258D, ASP159C, ASP159D, ASP211C, ASP211D, ASP220C, ASP220D, ASP230C, ASP230D, ASP233C, ASP233D, ASP278C, ASP278D, ASP31C, ASP31D, CYS161C, CYS161D, CYS208D, CYS21C, CYS21D, CYS224C, CYS224D, CYS257C, CYS257D, CYS260C, CYS260D, GLN168C, GLN168D, GLN19C, GLN19D, GLN216C, GLN216D, GLN232C, GLN232D, GLN279C, GLN279D, GLN291C, GLU120C, GLU120D, GLU167C, GLU167D, GLU175C, GLU175D, GLU214C, GLU214D, GLU228C, GLU228D, GLU249C, GLU249D, GLU30C, GLU30D, GLY108C, GLY108D, GLY110C, GLY110D, GLY172C, GLY172D, GLY215C, GLY215D, GLY217C, GLY217D, GLY221C, GLY221D, GLY261C, GLY261D, GLY59C, HIS107C, HIS107D, HIS119C, HIS119D, HIS24C, HIS24D, HIS35C, HIS35D, ILE114C, ILE114D, ILE116C, ILE116D, ILE122C, ILE122D, ILE169C, ILE169D, ILE25C, ILE25D, ILE280C, ILE280D, ILE32C, ILE32D, LEU118C, LEU118D, LEU121C, LEU121D, LEU124C, LEU124D, LEU171C, LEU171D, LEU20C, LEU20D, LEU210C, LEU210D, LEU219C, LEU219D, LEU223C, LEU223D, LEU235C, LEU235D, LEU262C, LEU262D, LEU33C, LEU33D, LYS123C, LYS123D, LYS163D, LYS173C, LYS173D, LYS229C, LYS229D, LYS231C, LYS231D, MET109C, MET109D, MET117C, MET117D, MET207C, MET207D, MET248C, MET248D, MET256C, MET256D, MET28C, MET28D, PHE162C, PHE162D, PHE166C, PHE166D, PHE212C, PHE212D, PHE36C, PRO112C, PRO112D, PRO160C, PRO160D, PRO23C, PRO23D, PRO61C, SER113C, SER113D, SER225C, SER225D, SER60C, SER62D, THR140C, THR209C, THR209D, THR227C, THR227D, THR91C, TYR126C, TYR126D, TYR213C, TYR213D, TYR226C, TYR226D, TYR234C, TYR234D, TYR34C, TYR34D, TYR94C, TYR94D, VAL111C, VAL111D, VAL170C, VAL170D, VAL176D, VAL18C, VAL18D, VAL252C, VAL252D