3QTL

structural basis for dual-inhibition mechanism of a non-classical kazal-type serine protease inhibitor from horseshoe crab in complex with subtilisin

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 86
  • Norm. En. per Res.: -3.053
• 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	0.0	0.0	-11.1811	-11.1811	37	0	0	922	0	3	2
A-C	-2.8527	0.0	-49.4132	-52.2659	46	8	0	2432	0	2	1
A-D	-64.3898	1.624	-199.792	-262.5578	86	16	2	7553	0	7	8
B-C	-14.5196	0.0	-86.0897	-100.6093	58	8	1	3962	0	3	2
C-D	-26.5565	-13.9253	-234.117	-274.5988	91	13	4	8057	0	10	7

Interface residues

• A-B: ALA18A, ALA271A, ALA37B, ALA48B, ASN116B, ASN182A, ASN184A, ASN268A, ASN43B, ASN57B, ASP14A, GLN274A, GLN36B, GLU270A, GLY46B, GLY47B, HIS39B, LEU10A, LEU256A, LEU266A, LEU42B, LYS12A, LYS15A, LYS27B, PRO40B, PRO9A, SER181A, SER183A, SER38B, SER49B, THR254A, TRP112B, TYR255A, TYR56B, TYR90B, VAL44B, VAL45B
• A-C: ALA186A, ALA52C, ALA55C, ARG185A, ASN162A, ASN184A, ASN211C, ASN57C, ASN61C, ASN96C, ASP59C, GLN36C, GLU54C, GLY156A, GLY192A, GLY257A, GLY34C, GLY53C, GLY60C, GLY99C, ILE35C, LEU256A, LYS93C, PHE188A, PHE260A, PRO209C, SER100C, SER155A, SER187A, SER189A, SER258A, SER259A, SER38C, SER97C, SER98C, THR163A, THR210C, THR212C, THR33C, THR58C, TYR208C, TYR255A, TYR261A, TYR262A, VAL191A, VAL51C
• A-D: ALA0D, ALA128A, ALA150A, ALA151A, ALA152A, ALA168A, ALA178A, ALA186A, ALA202A, ALA214A, ALA222A, ARG185A, ASN154A, ASN19D, ASN217A, ASN24D, ASN61A, ASN96A, ASP18D, ASP32A, CYS21D, CYS2D, GLU20D, GLU41D, GLY101A, GLY126A, GLY127A, GLY130A, GLY153A, GLY156A, GLY165A, GLY201A, GLY203A, GLY218A, GLY62A, GLY64A, GLY99A, HIS40D, HIS4D, HIS63A, HIS66A, ILE106A, ILE164A, LEU125A, LEU216A, LEU95A, LYS169A, LYS25D, LYS7D, MET123A, MET134A, MET221A, PHE188A, PHE22D, PRO167A, PRO1D, PRO3D, PRO8D, SER100A, SER102A, SER104A, SER124A, SER129A, SER155A, SER187A, SER189A, SER190A, SER220A, SER223A, SER97A, SER98A, THR163A, THR215A, THR219A, THR33A, THR5D, TYR103A, TYR166A, TYR17D, TYR208A, TYR6D, VAL16D, VAL176A, VAL67A, VAL74D, VAL94A
• B-C: ALA113B, ALA133B, ALA137B, ALA141B, ALA143B, ALA1C, ALA202C, ALA214C, ALA242B, ARG144B, ASN116B, ASN140B, ASN182C, ASN211C, ASN217C, ASP139B, ASP180C, GLN136B, GLN2C, GLU111B, GLY117B, GLY145B, GLY203C, GLY79C, GLY7C, HIS39C, HIS66C, ILE110B, LEU216C, MET118B, PRO209C, PRO5C, SER108B, SER181C, SER206C, SER241B, SER243B, THR114B, THR115B, THR132B, THR207C, THR210C, THR212C, THR215C, THR3C, THR77C, THR78C, TRP112B, TYR142B, TYR205C, TYR208C, TYR213C, TYR6C, VAL107B, VAL146B, VAL204C, VAL4C, VAL80C
• C-D: ALA128C, ALA150C, ALA151C, ALA152C, ALA168C, ALA178C, ALA186C, ALA202C, ALA222C, ARG38D, ARG64D, ASN154C, ASN217C, ASN61C, ASN63D, ASN96C, ASP32C, ASP52D, CYS37D, CYS43D, CYS47D, CYS65D, GLU41D, GLU49D, GLU50D, GLY101C, GLY105C, GLY126C, GLY127C, GLY153C, GLY156C, GLY165C, GLY201C, GLY203C, GLY218C, GLY39D, GLY62C, GLY62D, GLY64C, GLY99C, HIS40D, HIS63C, HIS66C, HIS69D, ILE106C, ILE60D, LEU125C, LEU216C, LEU31C, LEU42D, LEU95C, LYS59D, MET123C, MET134C, MET221C, MET66D, PHE188C, PHE70D, PRO167C, PRO44D, PRO53D, SER100C, SER102C, SER104C, SER124C, SER129C, SER155C, SER158C, SER187C, SER189C, SER190C, SER220C, SER223C, SER45D, SER68D, SER97C, SER98C, THR161C, THR215C, THR219C, THR33C, THR48D, TYR103C, TYR166C, TYR208C, TYR51D, TYR61D, VAL176C, VAL46D, VAL67C, VAL94C