3BTO

horse liver alcohol dehydrogenase complexed to nadh and (1s, 3s)3-butylthiolane 1-oxide

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 172
  • Norm. En. per Res.: -3.7137
• 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	-24.2915	-33.5004	-12.6895	-70.4814	33	3	1	1314	2	12	9
A-D	-97.7358	-12.7515	-518.943	-629.4303	170	19	12	19676	0	24	21
B-C	-98.0569	-13.3232	-527.379	-638.7591	172	17	13	19708	0	24	19
B-D	0.0	0.0	-4.0446	-4.0446	15	0	0	279	0	3	7
C-D	0.0	-1.4454	-21.4248	-22.8702	48	0	0	1521	0	23	32

Interface residues

• A-B: ALA163B, ALA337B, ASN300A, ASP161B, ASP297A, ASP334B, GLN191B, GLN299A, GLU17A, GLY215B, GLY55A, HIS138A, LEU57A, LEU61A, LYS18A, LYS212B, LYS338B, LYS339B, MET118A, MET336B, PHE335B, PRO119A, PRO136A, PRO60A, PRO62A, SER117A, SER298A, SER54A, THR56A, THR59A, VAL52A, VAL53A, VAL58A
• A-D: ALA285A, ALA285D, ALA317A, ALA317D, ARG101A, ARG101D, ARG218A, ARG218D, ARG271A, ARG271D, ARG312A, ARG312D, ASN109A, ASN109D, ASN114A, ASN114D, ASN259A, ASN259D, ASN300A, ASN300D, ASN304A, ASN304D, ASP263A, ASP263D, ASP297A, ASP297D, CYS100A, CYS100D, CYS103A, CYS103D, CYS111A, CYS111D, CYS281A, CYS281D, CYS282A, CYS282D, GLN283A, GLN283D, GLN299A, GLN299D, GLU107A, GLU107D, GLU256A, GLU267A, GLU267D, GLU284A, GLU284D, GLY108A, GLY108D, GLY260A, GLY260D, GLY261A, GLY261D, GLY270A, GLY270D, GLY287A, GLY287D, GLY293A, GLY293D, GLY311A, GLY311D, GLY316A, GLY316D, GLY320A, GLY321A, GLY321D, HIS105A, HIS105D, ILE291A, ILE291D, ILE318A, ILE318D, LEU112A, LEU112D, LEU116A, LEU116D, LEU254A, LEU272A, LEU272D, LEU279A, LEU279D, LEU301A, LEU301D, LEU307A, LEU307D, LEU308A, LEU308D, LEU309A, LEU309D, LEU57A, LEU57D, LYS104A, LYS104D, LYS188A, LYS188D, LYS315A, LYS315D, LYS323A, LYS323D, MET118A, MET257A, MET257D, MET275A, MET275D, MET303A, MET303D, MET306A, MET306D, PHE110A, PHE110D, PHE264A, PHE264D, PHE319A, PHE319D, PRO106A, PRO106D, PRO295A, PRO295D, PRO296A, PRO296D, PRO305A, PRO305D, SER117A, SER117D, SER182D, SER193A, SER193D, SER258A, SER258D, SER289A, SER289D, SER298A, SER298D, SER302A, SER302D, SER310A, SER310D, SER48A, THR178A, THR178D, THR190A, THR190D, THR194A, THR194D, THR255A, THR255D, THR313A, THR313D, TRP314A, TRP314D, TYR286A, TYR286D, VAL102A, VAL102D, VAL186A, VAL186D, VAL262A, VAL262D, VAL268A, VAL268D, VAL276A, VAL276D, VAL288A, VAL288D, VAL290A, VAL290D, VAL292A, VAL292D, VAL294A, VAL294D
• B-C: ALA285B, ALA285C, ALA317B, ALA317C, ARG101B, ARG101C, ARG218B, ARG218C, ARG271B, ARG271C, ARG312B, ARG312C, ASN109B, ASN109C, ASN114B, ASN114C, ASN259B, ASN259C, ASN300B, ASN300C, ASN304B, ASN304C, ASP263B, ASP263C, ASP297B, ASP297C, CYS100B, CYS100C, CYS103B, CYS103C, CYS111B, CYS111C, CYS281B, CYS281C, CYS282B, CYS282C, GLN283B, GLN283C, GLN299B, GLN299C, GLU107B, GLU107C, GLU256B, GLU256C, GLU267B, GLU267C, GLU284B, GLU284C, GLY108B, GLY108C, GLY260B, GLY260C, GLY261B, GLY261C, GLY270B, GLY270C, GLY287B, GLY287C, GLY293B, GLY293C, GLY311B, GLY311C, GLY316B, GLY316C, GLY320B, GLY320C, GLY321B, GLY321C, HIS105B, HIS105C, ILE291B, ILE291C, ILE318B, ILE318C, LEU112B, LEU112C, LEU116B, LEU116C, LEU272B, LEU272C, LEU279B, LEU279C, LEU301B, LEU301C, LEU307B, LEU307C, LEU308B, LEU308C, LEU309B, LEU309C, LEU57B, LEU57C, LYS104B, LYS104C, LYS188B, LYS188C, LYS315B, LYS315C, LYS323B, LYS323C, MET118B, MET118C, MET257B, MET257C, MET275B, MET275C, MET303B, MET303C, MET306B, MET306C, PHE110B, PHE110C, PHE264B, PHE264C, PHE319B, PHE319C, PHE93B, PRO106B, PRO106C, PRO295B, PRO295C, PRO296B, PRO296C, PRO305B, PRO305C, SER117B, SER117C, SER182C, SER193B, SER193C, SER258B, SER258C, SER289B, SER289C, SER298B, SER298C, SER302B, SER302C, SER310B, SER310C, SER48B, THR178B, THR178C, THR190B, THR190C, THR194B, THR194C, THR255B, THR255C, THR313B, THR313C, TRP314B, TRP314C, TYR286B, TYR286C, VAL102B, VAL102C, VAL186B, VAL186C, VAL262B, VAL262C, VAL268C, VAL276B, VAL276C, VAL288B, VAL288C, VAL290B, VAL290C, VAL292B, VAL292C, VAL294B, VAL294C
• B-D: ASN300D, ASN304D, ASP273D, GLN191B, GLU107B, GLY215B, HIS105B, LEU272D, LEU301D, LYS247D, LYS339B, MET303D, PRO106B, SER302D, VAL276D
• C-D: ALA333C, ARG271D, ARG363D, ARG84C, ASN225D, ASN356D, ASP227D, ASP326C, ASP360D, CYS100C, CYS103C, CYS97C, GLN191C, GLU154C, GLU16D, GLU17D, GLU357D, GLU366D, GLY365D, GLY55D, GLY79C, GLY98C, HIS34C, ILE155C, LYS104C, LYS159C, LYS18D, LYS19D, LYS226D, LYS247D, LYS325C, LYS330C, LYS339C, LYS354D, LYS99C, PHE21D, PRO106C, PRO20D, PRO329C, SER22D, SER364D, SER54D, THR190C, THR81C, THR82C, TRP15D, VAL80C, VAL83C