3FV3

secreted aspartic protease 1 from candida parapsilosis in complex with pepstatin a

• Total interactions analyzed: 120
• Total true interactions: 13
• Strongest Interaction:
  • Chains: G-O
  • Int. Res.: 48
  • Norm. En. per Res.: -2.7542
• 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-I	-42.9652	0.0	-83.809	-126.7742	49	4	5	2985	0	0	0
A-B	-2.3144	14.5276	-7.0176	5.1956	21	0	0	342	2	3	10
B-J	-39.3898	0.0	-84.6789	-124.0687	48	8	5	2983	0	0	0
B-G	-32.1306	19.6576	-32.3325	-44.8055	27	3	0	1363	0	6	7
C-K	-40.7596	0.0	-82.3872	-123.1468	48	7	5	3036	0	0	0
D-L	-45.9457	0.0	-83.3392	-129.2849	48	7	5	3064	0	0	0
D-G	0.0	-0.8696	-1.5449	-2.4146	19	0	0	266	0	4	9
E-M	-44.6857	0.0	-84.558	-129.2437	48	7	6	3055	0	0	0
E-F	-32.1078	19.9163	-32.3507	-44.5422	28	3	0	1432	0	6	7
F-N	-42.0173	0.0	-80.2064	-122.2237	48	7	5	3028	0	0	0
F-H	0.0	0.0	-0.4396	-0.4396	6	0	0	98	0	0	0
G-O	-43.0088	0.0	-89.1936	-132.2024	48	6	5	3046	0	0	0
H-P	-43.0419	0.0	-88.6082	-131.6501	49	6	5	3026	0	0	0

Interface residues

• A-I: ALA127A, ALA196A, ALA505I, ARG77A, ASN125A, ASP114A, ASP220A, ASP301A, ASP306A, ASP32A, ASP37A, ASP80A, GLN115A, GLN195A, GLN251A, GLN297A, GLU126A, GLY119A, GLY11A, GLY222A, GLY305A, GLY34A, GLY79A, GLY81A, ILE117A, ILE303A, ILE30A, ILE76A, LEU218A, LEU225A, LEU253A, PRO12A, SER13A, SER221A, SER299A, SER35A, SER36A, SER82A, THR223A, THR224A, THR226A, THR33A, TYR14A, TYR227A, TYR285A, TYR78A, VAL113A, VAL502I, VAL503I
• A-B: ARG243A, ASP238A, ASP261A, ASP52B, CYS53B, GLN26B, GLU10B, GLU168B, GLY208A, GLY241A, GLY57B, ILE8B, LYS17B, LYS207A, LYS239A, LYS54B, SER209A, SER263A, SER55B, THR262A, THR28B
• B-J: ALA127B, ALA196B, ALA505J, ARG77B, ASN125B, ASP114B, ASP220B, ASP301B, ASP306B, ASP32B, ASP37B, ASP80B, GLN115B, GLN195B, GLN251B, GLN297B, GLU126B, GLY119B, GLY11B, GLY222B, GLY305B, GLY34B, GLY79B, GLY81B, ILE117B, ILE303B, ILE30B, ILE76B, LEU218B, LEU225B, PRO12B, SER13B, SER221B, SER299B, SER35B, SER36B, SER82B, THR223B, THR224B, THR226B, THR33B, TYR14B, TYR227B, TYR285B, TYR78B, VAL113B, VAL502J, VAL503J
• B-G: ALA180B, ALA180G, ALA338B, ALA338G, ARG154G, ASN179G, ASP178B, ASP178G, ASP1B, ASP1G, ASP333B, ASP333G, ILE336B, ILE336G, LYS181B, LYS181G, SER2G, SER334B, SER334G, SER335B, SER335G, SER337B, SER337G, SER4G, THR331B, THR332B, THR332G
• C-K: ALA127C, ALA196C, ALA505K, ARG77C, ASN125C, ASP114C, ASP220C, ASP301C, ASP306C, ASP32C, ASP37C, ASP80C, GLN115C, GLN195C, GLN297C, GLU126C, GLY119C, GLY11C, GLY222C, GLY305C, GLY34C, GLY79C, GLY81C, ILE117C, ILE303C, ILE30C, ILE76C, LEU218C, LEU225C, PHE74C, PRO12C, SER13C, SER221C, SER299C, SER35C, SER36C, SER82C, THR223C, THR224C, THR226C, THR33C, TYR14C, TYR227C, TYR285C, TYR78C, VAL113C, VAL502K, VAL503K
• D-L: ALA127D, ALA196D, ALA505L, ARG77D, ASN125D, ASP114D, ASP220D, ASP301D, ASP306D, ASP32D, ASP37D, ASP80D, GLN115D, GLN195D, GLN297D, GLU126D, GLY119D, GLY11D, GLY222D, GLY305D, GLY34D, GLY79D, GLY81D, ILE117D, ILE303D, ILE30D, ILE76D, LEU218D, LEU225D, PRO12D, SER112D, SER13D, SER221D, SER299D, SER35D, SER36D, SER82D, THR223D, THR224D, THR226D, THR33D, TYR14D, TYR227D, TYR285D, TYR78D, VAL113D, VAL502L, VAL503L
• D-G: ARG243D, ASP238D, ASP261D, ASP52G, GLN26G, GLU168G, GLY208D, GLY241D, GLY57G, LYS17G, LYS207D, LYS239D, LYS54G, SER209D, SER263D, SER55G, SER56G, THR28G, THR58G
• E-M: ALA127E, ALA196E, ALA505M, ARG77E, ASN125E, ASP114E, ASP220E, ASP301E, ASP306E, ASP32E, ASP37E, ASP80E, GLN115E, GLN195E, GLN251E, GLN297E, GLU126E, GLY119E, GLY11E, GLY222E, GLY305E, GLY34E, GLY79E, GLY81E, ILE117E, ILE303E, ILE30E, ILE76E, LEU218E, LEU225E, LEU293E, PRO12E, SER13E, SER221E, SER299E, SER35E, SER36E, SER82E, THR223E, THR224E, THR33E, TYR14E, TYR227E, TYR285E, TYR78E, VAL113E, VAL502M, VAL503M
• E-F: ALA180E, ALA180F, ALA338E, ALA338F, ARG154F, ASN179F, ASP178E, ASP178F, ASP1E, ASP1F, ASP333E, ASP333F, ILE336E, ILE336F, LYS181E, LYS181F, SER2F, SER334E, SER334F, SER335E, SER335F, SER337E, SER337F, SER4F, THR331E, THR331F, THR332E, THR332F
• F-N: ALA127F, ALA196F, ALA505N, ARG77F, ASN125F, ASP114F, ASP220F, ASP301F, ASP306F, ASP32F, ASP37F, ASP80F, GLN115F, GLN195F, GLN251F, GLN297F, GLU126F, GLY119F, GLY11F, GLY222F, GLY305F, GLY34F, GLY79F, GLY81F, ILE117F, ILE303F, ILE30F, ILE76F, LEU218F, LEU225F, PRO12F, SER13F, SER221F, SER299F, SER35F, SER36F, SER82F, THR223F, THR224F, THR226F, THR33F, TYR14F, TYR227F, TYR285F, TYR78F, VAL113F, VAL502N, VAL503N
• F-H: LYS90F, PRO138F, SER62H, SER63H, SER65H, THR60H
• G-O: ALA127G, ALA196G, ALA505O, ARG77G, ASN125G, ASP114G, ASP220G, ASP301G, ASP306G, ASP32G, ASP37G, ASP80G, GLN115G, GLN195G, GLN251G, GLN297G, GLU126G, GLY119G, GLY11G, GLY222G, GLY305G, GLY34G, GLY79G, GLY81G, ILE117G, ILE303G, ILE30G, ILE76G, LEU218G, LEU225G, PRO12G, SER13G, SER221G, SER299G, SER35G, SER36G, SER82G, THR223G, THR224G, THR226G, THR33G, TYR14G, TYR227G, TYR285G, TYR78G, VAL113G, VAL502O, VAL503O
• H-P: ALA127H, ALA196H, ALA505P, ARG77H, ASN125H, ASP114H, ASP220H, ASP301H, ASP306H, ASP32H, ASP37H, ASP80H, GLN115H, GLN195H, GLN251H, GLN297H, GLU126H, GLY119H, GLY11H, GLY222H, GLY305H, GLY34H, GLY79H, GLY81H, ILE117H, ILE303H, ILE30H, ILE76H, LEU218H, LEU225H, LEU293H, PRO12H, SER13H, SER221H, SER299H, SER35H, SER36H, SER82H, THR223H, THR224H, THR226H, THR33H, TYR14H, TYR227H, TYR285H, TYR78H, VAL113H, VAL502P, VAL503P