3T2N

human hepsin protease in complex with the fab fragment of an inhibitory antibody

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: B-I
  • Int. Res.: 48
  • Norm. En. per Res.: -4.6727
• Hub Node: A(4)

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	-45.3203	-13.6341	-171.285	-230.2395	67	9	1	6913	0	10	14
A-L	0.0	6.745	-181.274	-174.529	60	7	1	6118	0	3	2
A-H	-63.8197	-12.1693	-147.911	-223.9	48	7	4	5024	0	7	9
A-M	0.0	0.0	-0.0672	-0.0672	4	0	0	11	0	0	0
B-L	0.0	0.0	-0.002	-0.002	2	0	0	2	0	0	0
B-M	-7.278	6.5686	-154.655	-155.3644	57	5	1	5361	0	3	2
B-I	-59.9643	-16.3553	-147.971	-224.2906	48	7	3	4910	1	8	8
L-H	-10.143	-28.9156	-360.816	-399.8745	161	8	11	14804	1	12	13
M-I	-9.8577	-34.6023	-377.505	-421.9649	164	17	12	15331	2	11	14

Interface residues

• A-B: ALA111A, ALA111B, ARG313A, ARG313B, ARG365A, ARG365B, ARG368A, ARG74A, ARG74B, ASN112A, ASN112B, ASP361A, ASP361B, ASP67A, ASP67B, GLN48A, GLN48B, GLN55A, GLN55B, GLU360A, GLU49A, GLU49B, GLU70A, GLU70B, GLY113A, GLY113B, GLY116A, GLY116B, GLY71A, GLY71B, ILE363A, ILE363B, LEU51A, LEU51B, LYS289A, LYS68A, LYS68B, MET64A, MET64B, PHE66A, PHE66B, PRO367A, PRO367B, PRO50A, PRO50B, SER115A, SER115B, SER362A, SER362B, SER364A, SER364B, SER58A, SER58B, THR114A, THR114B, THR366A, THR366B, THR69A, THR69B, THR72A, THR72B, TRP73A, TRP73B, TYR52A, TYR52B, VAL286A, VAL286B
• A-L: ALA325A, ALA339A, ALA33L, ALA384A, ALA55L, ALA89L, ARG45L, ARG54L, ASN31L, ASN323A, ASN34L, ASN52L, ASN53L, ASN94L, ASP320A, ASP326A, ASP50L, CYS322A, CYS338A, GLN37L, GLN385A, GLY324A, GLY329A, GLY340A, GLY388A, GLY46L, GLY49L, GLY64L, HIS95L, ILE317A, ILE48L, LEU383A, LEU47L, LEU66L, LYS386A, PHE327A, PHE62L, PHE96L, PRO315A, PRO342A, PRO387A, PRO56L, SER30L, SER318A, SER63L, SER65L, SER93L, THR28L, THR29L, THR51L, THR58L, TRP35L, TRP57L, TRP91L, TYR328A, TYR32L, TYR341A, TYR92L, VAL321A, VAL36L
• A-H: ALA101H, ALA325A, ALA93H, ARG35H, ARG94H, ASN319A, ASN323A, ASN330A, ASN52H, ASP31H, ASP320A, ASP326A, CYS322A, GLN331A, GLU252A, GLU253A, GLU53H, GLY324A, GLY329A, GLY49H, GLY55H, GLY95H, ILE332A, ILE51H, LEU71H, LYS333A, MET34H, PHE29H, PHE327A, PHE96H, PRO334A, SER318A, SER33H, SER56H, THR28H, THR30H, THR52H, THR54H, THR58H, TRP103H, TRP47H, TRP50H, TYR102H, TYR27H, TYR328A, TYR32H, VAL2H, VAL321A
• A-M: ASN94M, LEU158A, PRO159A, SER93M
• B-L: LEU158B, SER93L
• B-M: ALA325B, ALA339B, ALA33M, ALA384B, ALA55M, ALA89M, ARG45M, ARG54M, ASN31M, ASN323B, ASN34M, ASN52M, ASN53M, ASN94M, ASP320B, ASP326B, ASP50M, CYS322B, CYS338B, GLN37M, GLN385B, GLY324B, GLY329B, GLY340B, GLY388B, GLY46M, GLY49M, GLY64M, HIS95M, ILE317B, ILE48M, LEU47M, LEU66M, LYS386B, PHE327B, PHE96M, PRO315B, PRO342B, PRO387B, PRO56M, SER30M, SER318B, SER65M, SER93M, THR28M, THR29M, THR51M, THR58M, TRP35M, TRP57M, TRP91M, TYR328B, TYR32M, TYR341B, TYR92M, VAL321B, VAL36M
• B-I: ALA101I, ALA325B, ALA93I, ARG35I, ARG94I, ASN319B, ASN323B, ASN330B, ASN52I, ASP31I, ASP320B, ASP326B, CYS322B, GLN331B, GLU252B, GLU253B, GLU53I, GLY324B, GLY329B, GLY49I, GLY55I, GLY95I, ILE332B, ILE51I, LEU71I, LYS333B, MET34I, PHE29I, PHE327B, PHE96I, PRO334B, SER318B, SER33I, SER56I, THR28I, THR30I, THR52I, THR54I, THR58I, TRP103I, TRP47I, TRP50I, TYR102I, TYR27I, TYR328B, TYR32I, VAL2I, VAL321B
• L-H: ALA101H, ALA125H, ALA128L, ALA131L, ALA137H, ALA168H, ALA174L, ALA175L, ALA33L, ALA43L, ALA55L, ALA60H, ALA89L, ALA93H, ARG35H, ARG38H, ARG45L, ARG94H, ASN129L, ASN170L, ASN34L, ASN53L, ASN94L, ASP139L, ASP144H, ASP50L, ASP61H, ASP62H, CYS135L, CYS140H, CYS88L, CYS92H, GLN105H, GLN127L, GLN168L, GLN171H, GLN37L, GLN38L, GLN39H, GLN3H, GLN42L, GLN43H, GLN6L, GLU124L, GLU125L, GLU161L, GLU212H, GLU46H, GLU85L, GLY101L, GLY104H, GLY106H, GLY139H, GLY159L, GLY162H, GLY41L, GLY42H, GLY44H, GLY46L, GLY49H, GLY49L, GLY95H, GLY99L, HIS164H, HIS95L, ILE137L, ILE48L, ILE97L, LEU118L, LEU124H, LEU126L, LEU133L, LEU136L, LEU138H, LEU141H, LEU170H, LEU178H, LEU181L, LEU45H, LEU47L, LEU4H, LEU90L, LYS130L, LYS143H, LYS167L, LYS172L, LYS209H, LYS210H, LYS64H, MET48H, PHE119L, PHE122H, PHE140L, PHE166H, PHE44L, PHE96H, PHE96L, PHE98L, PRO120L, PRO121L, PRO123H, PRO126H, PRO165L, PRO167H, PRO41H, PRO56L, SER100L, SER115L, SER120H, SER122L, SER123L, SER138L, SER161H, SER166L, SER169L, SER172H, SER173H, SER176L, SER177H, SER177L, SER179H, SER180H, SER180L, THR117L, THR132L, THR160H, THR162L, THR163L, THR164L, THR165H, THR183H, THR58H, THR58L, TRP103H, TRP35L, TRP36H, TRP47H, TRP50H, TRP57L, TRP91L, TYR102H, TYR173L, TYR178L, TYR32L, TYR59H, TYR87L, TYR91H, VAL116L, VAL121H, VAL134L, VAL142H, VAL160L, VAL163H, VAL169H, VAL181H, VAL182H, VAL211H, VAL2H, VAL36L, VAL37H, VAL89H
• M-I: ALA101I, ALA125I, ALA128M, ALA131M, ALA136I, ALA137I, ALA168I, ALA174M, ALA175M, ALA33M, ALA43M, ALA55M, ALA60I, ALA89M, ALA93I, ARG35I, ARG38I, ARG45M, ARG94I, ASN129M, ASN170M, ASN34M, ASN94M, ASP139M, ASP144I, ASP50M, ASP61I, ASP62I, CYS135M, CYS140I, CYS88M, CYS92I, GLN105I, GLN127M, GLN168M, GLN171I, GLN37M, GLN38M, GLN39I, GLN3I, GLN42M, GLN43I, GLN6M, GLU124M, GLU125M, GLU161M, GLU212I, GLU46I, GLU85M, GLY101M, GLY104I, GLY106I, GLY139I, GLY159M, GLY162I, GLY41M, GLY42I, GLY44I, GLY46M, GLY49I, GLY49M, GLY95I, GLY99M, HIS164I, HIS95M, ILE137M, ILE48M, ILE97M, LEU118M, LEU124I, LEU126M, LEU133M, LEU136M, LEU138I, LEU141I, LEU170I, LEU175I, LEU178I, LEU181M, LEU45I, LEU47M, LEU4I, LEU90M, LYS117I, LYS130M, LYS143I, LYS167M, LYS172M, LYS209I, LYS210I, LYS64I, MET48I, PHE119M, PHE122I, PHE140M, PHE166I, PHE44M, PHE96I, PHE96M, PHE98M, PRO120M, PRO121M, PRO123I, PRO126I, PRO165M, PRO167I, PRO41I, PRO56M, SER100M, SER115M, SER120I, SER122M, SER123M, SER138M, SER161I, SER166M, SER169M, SER172I, SER173I, SER176M, SER177I, SER177M, SER179I, SER180I, SER180M, THR117M, THR132M, THR135I, THR160I, THR162M, THR163M, THR164M, THR165I, THR183I, THR58I, THR58M, TRP103I, TRP35M, TRP36I, TRP47I, TRP50I, TRP57M, TRP91M, TYR102I, TYR173M, TYR178M, TYR32M, TYR59I, TYR86M, TYR87M, TYR91I, VAL121I, VAL134M, VAL142I, VAL160M, VAL163I, VAL169I, VAL181I, VAL182I, VAL211I, VAL2I, VAL36M, VAL37I, VAL89I