3AIK

crystal structure of a hsl-like carboxylesterase from sulfolobus tokodaii

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 106
  • Norm. En. per Res.: -4.1445
• 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	-20.2712	-23.7353	-245.844	-289.8505	94	10	18	11095	2	29	23
A-C	0.0	19.6173	-4.3801	15.2372	18	0	0	439	1	12	12
A-D	-124.7592	-48.3971	-266.158	-439.3143	106	34	7	11665	6	41	26
B-C	-107.9768	-47.5872	-219.865	-375.429	101	35	7	11357	6	38	25
B-D	0.0	21.54	-10.3029	11.2371	22	0	0	704	2	13	17
C-D	-26.1621	-16.1878	-225.315	-267.6649	95	15	15	10935	2	28	23

Interface residues

• A-B: ALA215A, ALA215B, ALA227A, ALA227B, ALA251A, ALA251B, ALA253A, ALA253B, ARG200A, ARG200B, ARG246A, ARG246B, ARG267A, ARG267B, ASN254A, ASN254B, ASP183A, ASP183B, ASP191A, ASP191B, ASP216A, ASP216B, ASP219A, ASP219B, ASP247A, ASP247B, GLN248A, GLN248B, GLN258A, GLN258B, GLU194A, GLU194B, GLU201A, GLU201B, GLU250A, GLU250B, GLY193A, GLY193B, GLY249A, GLY249B, ILE185A, ILE185B, ILE225A, ILE225B, LEU184A, LEU184B, LEU189A, LEU189B, LEU217A, LEU217B, LEU218A, LEU218B, LEU226A, LEU226B, LEU229A, LEU229B, LEU245A, LEU245B, LEU256A, LEU256B, LEU257A, LEU257B, LYS187A, LYS187B, LYS255A, LYS255B, PHE182A, PHE182B, PHE214A, PHE214B, PHE220B, PRO224A, PRO224B, PRO244B, SER181A, SER181B, SER188A, SER188B, SER213A, SER213B, SER223A, SER223B, SER265A, SER265B, THR186A, THR186B, THR239A, THR239B, TYR190A, TYR190B, TYR252A, TYR252B, VAL180A, VAL180B
• A-C: ARG246A, ARG246C, ARG267A, ARG267C, ASN269A, ASN269C, ASN270A, ASN270C, ASP191A, ASP191C, GLU241A, GLU241C, HIS242A, HIS242C, LYS187A, LYS187C, TYR190A, TYR190C
• A-D: ALA235A, ALA235D, ALA251A, ALA251D, ALA253A, ALA253D, ALA288A, ALA288D, ALA95A, ALA95D, ARG246A, ARG246D, ARG267A, ARG267D, ARG286A, ARG286D, ARG297A, ARG297D, ASN254A, ASN254D, ASN269A, ASN269D, ASN270A, ASN270D, ASP247A, ASP287A, ASP287D, GLN101A, GLN101D, GLN258A, GLN258D, GLN262A, GLN262D, GLN284A, GLN284D, GLU241A, GLU241D, GLU250A, GLU250D, GLU283A, GLU283D, GLU40D, GLY285A, GLY285D, GLY290A, GLY290D, GLY293A, GLY293D, HIS242A, HIS242D, ILE237A, ILE237D, ILE238A, ILE238D, ILE282A, ILE282D, ILE289A, ILE289D, ILE292A, ILE292D, LEU236A, LEU236D, LEU257A, LEU257D, LEU291A, LEU291D, LYS255A, LYS255D, LYS298A, LYS298D, LYS303A, LYS303D, PHE268A, PHE268D, PHE275A, PHE275D, PHE279A, PHE279D, PHE281A, PHE281D, PRO234A, PRO234D, SER265A, SER265D, SER99A, SER99D, THR239A, THR239D, THR264A, THR264D, TYR172A, TYR172D, TYR294A, TYR294D, VAL261A, VAL261D, VAL263A, VAL263D, VAL266A, VAL266D, VAL271A, VAL271D, VAL295A, VAL295D, VAL299A, VAL299D
• B-C: ALA235B, ALA235C, ALA251C, ALA253B, ALA253C, ALA288B, ALA288C, ARG246B, ARG246C, ARG267B, ARG267C, ARG286B, ARG286C, ARG297B, ARG297C, ASN254B, ASN254C, ASN269B, ASN269C, ASN270B, ASN270C, ASN98C, ASP247C, ASP287B, ASP287C, GLN101B, GLN101C, GLN258B, GLN258C, GLN262B, GLN262C, GLN284B, GLN284C, GLU241B, GLU241C, GLU250B, GLU250C, GLU283B, GLU283C, GLY285B, GLY285C, GLY290B, GLY290C, GLY293B, GLY293C, HIS242B, HIS242C, ILE237B, ILE237C, ILE238B, ILE238C, ILE282B, ILE282C, ILE289B, ILE289C, ILE292B, ILE292C, LEU236B, LEU236C, LEU257B, LEU257C, LEU291B, LEU291C, LYS255B, LYS255C, LYS298B, LYS298C, LYS303B, LYS303C, PHE268B, PHE268C, PHE275B, PHE275C, PHE281B, PHE281C, PRO234B, PRO234C, SER265B, SER265C, SER99B, SER99C, THR239B, THR239C, THR264B, THR264C, TYR172B, TYR172C, TYR294B, TYR294C, VAL261B, VAL261C, VAL263B, VAL263C, VAL266B, VAL266C, VAL271B, VAL271C, VAL295B, VAL295C, VAL299B, VAL299C
• B-D: ARG246B, ARG246D, ARG267B, ARG267D, ASN192B, ASN192D, ASN269B, ASN269D, ASN270B, ASN270D, ASP191B, ASP191D, GLU241B, GLU241D, HIS242B, HIS242D, LYS187B, LYS187D, PHE196B, PHE196D, TYR190B, TYR190D
• C-D: ALA215C, ALA215D, ALA227C, ALA227D, ALA251C, ALA251D, ALA253C, ALA253D, ARG200C, ARG200D, ARG246C, ARG246D, ARG267C, ARG267D, ASN254C, ASN254D, ASP183C, ASP183D, ASP191C, ASP191D, ASP216C, ASP216D, ASP219C, ASP219D, ASP247C, ASP247D, GLN248C, GLN248D, GLN258C, GLN258D, GLU194C, GLU194D, GLU201C, GLU201D, GLU250C, GLU250D, GLY193C, GLY193D, GLY249C, GLY249D, ILE185C, ILE185D, ILE225C, ILE225D, LEU184C, LEU184D, LEU189C, LEU189D, LEU217C, LEU217D, LEU218C, LEU218D, LEU226C, LEU226D, LEU229C, LEU229D, LEU245C, LEU245D, LEU256C, LEU256D, LEU257C, LEU257D, LYS187C, LYS187D, LYS255C, LYS255D, PHE182C, PHE182D, PHE214C, PHE214D, PHE220D, PRO224C, PRO224D, PRO244C, PRO244D, SER181C, SER181D, SER188C, SER188D, SER213C, SER213D, SER223C, SER223D, SER265C, SER265D, THR186C, THR186D, THR239C, THR239D, TYR190C, TYR190D, TYR252C, TYR252D, VAL180C, VAL180D