1NB3

crystal structure of stefin a in complex with cathepsin h: n-terminal residues of inhibitors can adapt to the active sites of endo-and exopeptidases

• Total interactions analyzed: 66
• Total true interactions: 14
• Strongest Interaction:
  • Chains: R-J
  • Int. Res.: 10
  • Norm. En. per Res.: -4.0029
• Hub Node: B(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-P	-19.1976	0.0	661.557	642.3594	47	23	0	3190	0	0	2
A-I	-45.5624	0.0	-219.111	-264.6735	91	18	3	9312	0	4	5
P-I	0.0	0.0	-25.1339	-25.1339	10	2	1	876	0	0	0
B-R	-14.976	0.0	631.489	616.513	48	12	0	3336	0	0	2
B-J	-27.5774	2.0553	-204.188	-229.7101	94	15	3	9541	0	5	6
B-C	0.0	0.0	-0.1049	-0.1049	4	0	0	27	0	0	0
B-K	0.0	0.0	-0.1818	-0.1818	8	0	0	56	0	9	3
R-J	-7.2774	0.0	-32.752	-40.0294	10	6	1	1002	0	0	0
C-S	-18.4884	0.0	683.375	664.8866	47	28	0	3273	0	0	2
C-K	-39.9703	3.573	-217.985	-254.3823	92	12	3	9541	0	6	6
S-K	0.0	0.0	-25.1076	-25.1076	11	8	1	810	0	0	0
D-T	-34.7726	0.0	689.035	654.2624	48	20	0	3182	0	0	2
D-L	-28.2975	1.7194	-248.457	-275.0351	91	8	3	9762	0	5	5
T-L	0.0	0.0	-21.4969	-21.4969	10	4	0	768	0	0	0

Interface residues

• A-P: ALA111A, ALA133A, ALA160A, ALA203A, ALA204A, ALA206A, ALA71A, ALA82P, ASN112A, ASN116A, ASN158A, ASN59A, ASN60A, ASN79P, ASP155A, CYS205A, CYS80P, GLN70A, GLN78P, GLU73A, GLU76P, GLY201A, GLY65A, GLY66A, HIS61A, ILE113A, LEU67A, LYS156A, MET115A, PHE132A, PHE134A, PHE58A, PHE72A, PRO155A, PRO68A, PRO77P, SER131A, SER207A, SER69A, SER81P, THR114A, THR155A, THR83P, TRP26A, TYR208A, VAL110A, VAL157A
• A-I: ALA133A, ALA160A, ALA56I, ARG145A, ASN139A, ASN158A, ASN175A, ASN18A, ASN59A, ASN59I, ASN60A, ASP140A, ASP155A, ASP92A, CYS205A, CYS22A, CYS25A, CYS63A, GLN105I, GLN180A, GLN19A, GLN53I, GLN64A, GLN70A, GLN91A, GLU135A, GLU13I, GLU20I, GLY104I, GLY10I, GLY124I, GLY178A, GLY182A, GLY20A, GLY23A, GLY57I, GLY62A, GLY65A, GLY66A, GLY90A, GLY9I, HIS155A, HIS159A, HIS61A, ILE7I, LEU102I, LEU11I, LEU142A, LEU67A, LYS101I, LYS156A, LYS15I, LYS17A, LYS98I, MET143A, MET6I, PHE100I, PHE125I, PHE132A, PHE134A, PHE141A, PRO103I, PRO155A, PRO68A, PRO8I, SER102I, SER12I, SER176A, SER21A, SER24A, SER29A, SER69A, THR111I, THR123I, THR138A, THR155A, THR27A, THR52I, THR58I, TRP177A, TRP181A, TRP26A, TYR144A, TYR60I, TYR61I, VAL136A, VAL157A, VAL161A, VAL54I, VAL55I, VAL99I
• P-I: ALA82P, ASN79P, CYS80P, GLY10I, GLY9I, ILE7I, MET6I, PRO8I, SER81P, THR83P
• B-R: ALA111B, ALA133B, ALA160B, ALA203B, ALA204B, ALA206B, ALA71B, ALA82R, ASN112B, ASN116B, ASN158B, ASN59B, ASN60B, ASN79R, ASP155B, CYS205B, CYS80R, GLN70B, GLN78R, GLU73B, GLU76R, GLY201B, GLY65B, GLY66B, HIS159B, HIS61B, ILE113B, LEU67B, LYS156B, MET115B, PHE132B, PHE134B, PHE58B, PHE72B, PRO155B, PRO68B, PRO77R, SER131B, SER207B, SER69B, SER81R, THR114B, THR155B, THR83R, TRP26B, TYR208B, VAL110B, VAL157B
• B-J: ALA133B, ALA160B, ALA204B, ALA56J, ARG145B, ASN139B, ASN158B, ASN175B, ASN18B, ASN59B, ASN59J, ASN60B, ASP140B, ASP155B, ASP92B, CYS205B, CYS22B, CYS25B, CYS63B, GLN105J, GLN180B, GLN19B, GLN53J, GLN64B, GLN70B, GLN91B, GLU135B, GLU13J, GLU20J, GLY104J, GLY10J, GLY124J, GLY178B, GLY182B, GLY20B, GLY23B, GLY57J, GLY62B, GLY65B, GLY66B, GLY90B, GLY9J, HIS155B, HIS159B, HIS61B, ILE7J, LEU102J, LEU11J, LEU142B, LEU67B, LYS101J, LYS156B, LYS15J, LYS17B, LYS98J, MET143B, MET6J, PHE100J, PHE125J, PHE132B, PHE134B, PHE141B, PRO103J, PRO155B, PRO179B, PRO68B, PRO8J, SER102J, SER12J, SER176B, SER21B, SER24B, SER29B, SER69B, THR111J, THR123J, THR138B, THR155B, THR27B, THR52J, THR58J, TRP177B, TRP181B, TRP26B, TYR144B, TYR50J, TYR60J, TYR61J, VAL109J, VAL136B, VAL157B, VAL161B, VAL54J, VAL55J
• B-C: ASN168B, ASN58C, GLY168B, ILE168B
• B-K: ASN117K, ASP120K, GLN114K, HIS155B, LYS116K, SER153B, THR123K, THR152B
• R-J: ALA82R, ASN79R, CYS80R, GLY10J, GLY9J, ILE7J, MET6J, PRO8J, SER81R, THR83R
• C-S: ALA111C, ALA133C, ALA160C, ALA203C, ALA204C, ALA206C, ALA82S, ASN112C, ASN116C, ASN158C, ASN59C, ASN60C, ASN79S, ASP155C, CYS205C, CYS80S, GLN70C, GLN78S, GLU73C, GLU76S, GLY201C, GLY65C, GLY66C, HIS159C, HIS61C, ILE113C, LEU67C, LYS156C, MET115C, PHE132C, PHE134C, PHE58C, PHE72C, PRO155C, PRO68C, PRO77S, SER131C, SER207C, SER69C, SER81S, THR114C, THR155C, THR83S, TRP26C, TYR208C, VAL110C, VAL157C
• C-K: ALA133C, ALA160C, ALA56K, ARG145C, ASN139C, ASN158C, ASN175C, ASN18C, ASN59C, ASN59K, ASN60C, ASP140C, ASP155C, ASP92C, CYS205C, CYS22C, CYS25C, CYS63C, GLN105K, GLN180C, GLN19C, GLN53K, GLN64C, GLN70C, GLN91C, GLU106K, GLU135C, GLU13K, GLU20K, GLY104K, GLY10K, GLY124K, GLY178C, GLY182C, GLY20C, GLY23C, GLY57K, GLY62C, GLY65C, GLY66C, GLY9K, HIS155C, HIS159C, HIS61C, ILE7K, LEU102K, LEU11K, LEU142C, LEU67C, LYS101K, LYS156C, LYS15K, LYS98K, MET143C, MET6K, PHE100K, PHE125K, PHE132C, PHE134C, PHE141C, PRO103K, PRO155C, PRO179C, PRO68C, PRO8K, SER102K, SER12K, SER176C, SER21C, SER24C, SER29C, SER69C, THR111K, THR123K, THR138C, THR155C, THR27C, THR52K, THR58K, TRP177C, TRP181C, TRP26C, TYR144C, TYR60K, TYR61K, TYR88C, VAL109K, VAL136C, VAL157C, VAL161C, VAL54K, VAL55K
• S-K: ALA82S, ASN79S, CYS80S, GLN78S, GLY10K, GLY9K, ILE7K, MET6K, PRO8K, SER81S, THR83S
• D-T: ALA111D, ALA133D, ALA160D, ALA203D, ALA204D, ALA206D, ALA71D, ALA82T, ASN112D, ASN116D, ASN59D, ASN60D, ASN79T, ASP155D, CYS205D, CYS80T, GLN64D, GLN70D, GLN78T, GLU73D, GLU76T, GLY201D, GLY65D, GLY66D, HIS61D, ILE113D, LEU67D, LYS156D, MET115D, PHE132D, PHE134D, PHE58D, PHE72D, PRO155D, PRO68D, PRO77T, SER131D, SER207D, SER69D, SER81T, THR114D, THR155D, THR83T, TRP26D, TYR208D, VAL110D, VAL130D, VAL157D
• D-L: ALA133D, ALA160D, ALA56L, ARG145D, ASN139D, ASN158D, ASN175D, ASN18D, ASN59D, ASN59L, ASN60D, ASP140D, ASP155D, ASP92D, CYS205D, CYS22D, CYS25D, CYS63D, GLN105L, GLN180D, GLN19D, GLN53L, GLN64D, GLN70D, GLN91D, GLU135D, GLU13L, GLU20L, GLY104L, GLY10L, GLY124L, GLY178D, GLY182D, GLY20D, GLY23D, GLY57L, GLY62D, GLY65D, GLY66D, GLY90D, GLY9L, HIS155D, HIS159D, HIS61D, ILE7L, LEU102L, LEU11L, LEU142D, LEU67D, LYS101L, LYS156D, LYS15L, LYS17D, LYS98L, MET143D, MET6L, PHE100L, PHE125L, PHE132D, PHE134D, PHE141D, PHE28D, PRO103L, PRO155D, PRO68D, PRO8L, SER102L, SER12L, SER176D, SER21D, SER24D, SER29D, THR111L, THR123L, THR138D, THR155D, THR27D, THR52L, THR58L, TRP177D, TRP181D, TRP26D, TYR144D, TYR60L, TYR61L, TYR88D, VAL136D, VAL157D, VAL161D, VAL54L, VAL55L
• T-L: ALA82T, ASN79T, CYS80T, GLY10L, GLY9L, ILE7L, MET6L, PRO8L, SER81T, THR83T