2PV2

crystallographic structure of sura first peptidyl-prolyl isomerase domain complexed with peptide nftlkfwdifrk

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 59
  • Norm. En. per Res.: -3.7733
• 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	-43.8238	0.0	-97.8339	-141.6577	51	9	0	3750	0	10	10
A-C	0.0	0.0	-41.6583	-41.6583	32	3	1	1806	0	4	4
A-E	-22.2904	-13.7967	-186.538	-222.6251	59	5	5	6990	1	9	8
B-C	0.0	-3.4282	-7.1587	-10.5869	22	0	0	671	0	2	1
B-D	0.0	0.0	-3.5413	-3.5413	7	0	0	200	0	0	0
B-E	0.0	7.0943	-128.888	-121.7937	56	0	1	5618	0	12	10
C-D	-42.5627	0.0	-93.3955	-135.9582	49	5	0	3644	0	10	11
C-E	0.0	0.0	-0.0609	-0.0609	4	0	0	25	0	1	0
C-F	-12.4776	-10.0865	-178.075	-200.6391	58	4	5	6749	1	9	7
D-F	0.0	6.5811	-124.411	-117.8299	54	2	1	5513	0	12	10

Interface residues

• A-B: ALA244A, ALA244B, ARG235A, ARG235B, ARG260A, ARG260B, ARG274A, ARG274B, ASN186A, ASN186B, GLN223A, GLN223B, GLN224A, GLN224B, GLN237A, GLN237B, GLN245A, GLN245B, GLU173A, GLU173B, GLU185A, GLU185B, GLU238A, GLU238B, GLY234A, GLY241A, GLY241B, GLY262A, GLY262B, GLY264A, GLY264B, HIS266A, HIS266B, ILE236A, ILE236B, ILE242A, ILE242B, ILE259A, ILE259B, LEU239A, LEU239B, PHE243A, PHE243B, PRO240A, PRO240B, SER261A, SER261B, TRP233A, TRP233B, VAL263A, VAL263B
• A-C: ALA199C, ALA201C, ALA216A, ALA221A, ALA225A, ARG200C, ARG207C, ASN208C, ASN227A, ASP204C, ASP222A, ASP254C, GLN205C, GLN223A, GLN224A, GLN230A, GLU196C, GLY228A, GLY229A, GLY257C, HIS219A, ILE202C, ILE217A, ILE255C, ILE267C, LEU226A, LYS214A, LYS251C, PRO258C, SER197C, SER220A, VAL203C
• A-E: ALA221A, ALA225A, ARG11E, ARG235A, ARG260A, ARG274A, ASN175A, ASN186A, ASN1E, ASN227A, ASP222A, ASP272A, ASP8E, GLN223A, GLN224A, GLN230A, GLN237A, GLU173A, GLU185A, GLU238A, GLY229A, GLY232A, GLY234A, GLY241A, GLY262A, GLY264A, HIS178A, HIS266A, ILE179A, ILE236A, ILE242A, ILE259A, ILE267A, ILE9E, LEU174A, LEU176A, LEU180A, LEU239A, LEU247A, LEU268A, LEU4E, LYS12E, LYS269A, LYS5E, MET231A, PHE10E, PHE243A, PHE2E, PHE6E, PRO182A, PRO240A, SER177A, SER220A, SER261A, THR172A, THR3E, TRP233A, TRP7E, VAL263A
• B-C: ALA221B, ALA225B, ALA246C, ASN227B, ASP222B, GLN223B, GLN224B, GLN245C, GLU185B, GLY241C, ILE242C, ILE259C, LEU180B, LEU183B, LEU226B, LYS251C, PRO182B, PRO184B, SER220B, SER248C, THR249C, VAL263B
• B-D: ALA244D, GLN237D, ILE217B, ILE236D, LEU226B, SER248D, THR172D
• B-E: ALA221B, ARG11E, ARG235B, ARG260B, ARG274B, ASN175B, ASN1E, ASN227B, ASP222B, ASP8E, GLN223B, GLN224B, GLN230B, GLN237B, GLU173B, GLU185B, GLU238B, GLY229B, GLY232B, GLY234B, GLY241B, GLY262B, GLY264B, HIS178B, HIS266B, ILE179B, ILE181B, ILE242B, ILE259B, ILE267B, ILE9E, LEU174B, LEU176B, LEU180B, LEU239B, LEU247B, LEU268B, LEU4E, LYS12E, LYS269B, LYS5E, MET231B, PHE10E, PHE243B, PHE265B, PHE2E, PHE6E, PRO182B, PRO240B, SER177B, SER220B, SER261B, THR3E, TRP233B, TRP7E, VAL263B
• C-D: ALA244C, ALA244D, ARG235C, ARG235D, ARG260C, ARG260D, ARG274D, GLN223C, GLN223D, GLN224C, GLN237C, GLN237D, GLN245C, GLN245D, GLU173D, GLU185C, GLU185D, GLU238C, GLU238D, GLY234C, GLY234D, GLY241C, GLY241D, GLY262C, GLY262D, GLY264C, GLY264D, HIS266C, HIS266D, ILE236C, ILE236D, ILE242C, ILE242D, ILE259C, ILE259D, LEU183C, LEU239C, LEU239D, PHE243C, PHE243D, PRO184C, PRO240C, PRO240D, SER261C, SER261D, TRP233C, TRP233D, VAL263C, VAL263D
• C-E: ASN1E, LEU4E, LYS5E, THR249C
• C-F: ALA221C, ALA244C, ARG11F, ARG235C, ARG260C, ASN175C, ASN186C, ASN1F, ASN227C, ASP222C, ASP272C, ASP8F, GLN223C, GLN224C, GLN230C, GLN237C, GLU173C, GLU185C, GLU238C, GLY229C, GLY232C, GLY234C, GLY241C, GLY262C, GLY264C, HIS178C, HIS266C, ILE179C, ILE236C, ILE242C, ILE259C, ILE267C, ILE9F, LEU174C, LEU176C, LEU180C, LEU239C, LEU247C, LEU268C, LEU4F, LYS12F, LYS269C, LYS5F, MET231C, PHE10F, PHE243C, PHE2F, PHE6F, PRO182C, PRO240C, SER177C, SER220C, SER261C, THR172C, THR3F, TRP233C, TRP7F, VAL263C
• D-F: ALA221D, ARG11F, ARG235D, ARG260D, ARG274D, ASN1F, ASP222D, ASP8F, GLN223D, GLN224D, GLN230D, GLN237D, GLU173D, GLU185D, GLU238D, GLY229D, GLY232D, GLY234D, GLY241D, GLY262D, GLY264D, HIS178D, HIS266D, ILE179D, ILE181D, ILE242D, ILE259D, ILE267D, ILE9F, LEU174D, LEU176D, LEU180D, LEU183D, LEU239D, LEU247D, LEU268D, LEU4F, LYS12F, LYS269D, LYS5F, MET231D, PHE10F, PHE243D, PHE265D, PHE2F, PHE6F, PRO182D, PRO240D, SER177D, SER261D, THR3F, TRP233D, TRP7F, VAL263D