3BE5

crystal structure of fite (crystal form 1), a group iii periplasmic siderophore binding protein

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 187
  • Norm. En. per Res.: -3.8625
• Hub Node: A(1)

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	-80.4506	-99.6481	-513.917	-694.0157	195	19	12	20377	9	23	20
B-C	-48.277	-53.8642	-258.738	-360.8793	138	11	2	11420	7	59	59
C-D	-100.89	-98.0377	-523.351	-722.2787	187	17	12	20918	10	21	19

Interface residues

• A-B: ALA159A, ALA159B, ALA167A, ALA167B, ALA171A, ALA171B, ALA174A, ALA174B, ALA243A, ALA243B, ALA273A, ALA273B, ALA293A, ALA293B, ALA299A, ALA299B, ALA300A, ALA300B, ALA307A, ALA307B, ALA79A, ALA79B, ARG163A, ARG163B, ARG164A, ARG164B, ARG275A, ARG275B, ARG278A, ARG278B, ARG284A, ARG284B, ARG309A, ARG309B, ARG68A, ARG68B, ASN170A, ASN170B, ASN88A, ASN88B, ASP177A, ASP177B, ASP239A, ASP239B, ASP248A, ASP248B, ASP85A, ASP85B, ASP87A, ASP87B, CYS268A, CYS268B, CYS274A, CYS274B, GLN157A, GLN157B, GLN166A, GLN166B, GLN168A, GLN168B, GLN254A, GLN254B, GLN269A, GLN269B, GLN301A, GLN301B, GLN303A, GLN303B, GLN305A, GLN305B, GLU162A, GLU162B, GLU256A, GLU285A, GLU285B, GLU286A, GLU286B, GLU55A, GLU55B, GLY247A, GLY247B, GLY250A, GLY250B, GLY251A, GLY251B, GLY277A, GLY277B, GLY296A, GLY296B, GLY308A, GLY308B, GLY57B, GLY78A, GLY78B, GLY83A, GLY83B, HIS73A, HIS73B, ILE160A, ILE160B, ILE169A, ILE169B, ILE282A, ILE282B, ILE302A, ILE302B, ILE306A, ILE306B, ILE54A, ILE54B, ILE75A, ILE75B, LEU161A, LEU161B, LEU172A, LEU172B, LEU176A, LEU176B, LEU257A, LEU257B, LEU281A, LEU281B, LEU295A, LEU295B, LEU297A, LEU297B, LEU311A, LEU311B, LEU80A, LEU80B, LEU81A, LEU81B, LYS173A, LYS173B, LYS180B, LYS252A, LYS252B, PHE240A, PHE240B, PHE242A, PHE242B, PHE292A, PHE292B, PHE74A, PHE74B, PHE86A, PHE86B, PRO253A, PRO253B, PRO310A, PRO310B, PRO312A, PRO312B, PRO59A, PRO59B, SER156A, SER156B, SER178A, SER178B, SER276A, SER276B, SER283A, SER283B, SER291A, SER291B, SER294A, SER294B, SER304A, SER304B, SER77A, SER77B, SER89A, SER89B, SER90A, THR175A, THR175B, THR249A, THR249B, THR272B, THR82A, THR82B, TRP245A, TRP245B, TRP267A, TRP267B, TYR165A, TYR165B, TYR279A, TYR279B, VAL241A, VAL241B, VAL280A, VAL280B, VAL84A, VAL84B
• B-C: ALA103C, ALA129C, ALA230B, ALA230C, ALA97B, ALA97C, ARG118B, ARG124B, ARG124C, ARG225B, ARG225C, ARG232B, ARG232C, ARG246B, ARG284B, ARG30C, ARG66B, ARG66C, ARG68B, ARG68C, ARG76B, ASN119B, ASN119C, ASN189B, ASN189C, ASN194B, ASN194C, ASP100C, ASP135B, ASP135C, ASP227B, ASP227C, ASP248B, ASP255B, ASP26C, ASP27C, ASP46B, ASP70B, ASP70C, ASP98B, ASP98C, GLN187B, GLN190B, GLN190C, GLU102C, GLU115B, GLU115C, GLU123B, GLU123C, GLU126C, GLU222B, GLU222C, GLU231B, GLY191B, GLY191C, GLY223B, GLY223C, GLY224B, GLY224C, GLY250B, GLY251B, GLY29C, GLY65B, GLY65C, GLY71B, GLY71C, GLY95B, GLY95C, HIS136B, HIS136C, HIS197B, HIS197C, HIS45B, HIS64B, HIS73B, HIS73C, ILE101C, ILE104C, ILE112C, ILE122B, ILE122C, ILE128C, ILE134C, ILE193B, ILE193C, ILE220B, ILE220C, ILE94C, ILE99B, ILE99C, LEU125C, LEU137B, LEU137C, LEU216B, LEU216C, LEU28C, LEU44B, LEU47B, LYS127C, LYS138B, LYS138C, LYS147C, LYS192B, LYS192C, LYS262B, LYS262C, PHE74B, PHE93B, PHE93C, PRO116C, PRO121B, PRO121C, PRO221B, PRO221C, PRO69B, PRO69C, SER133C, SER219B, SER219C, SER229B, SER229C, SER72B, SER72C, THR117B, THR117C, THR120B, THR120C, THR249B, THR259B, THR67B, THR67C, THR96B, THR96C, VAL105C, VAL195B, VAL195C, VAL228B, VAL228C
• C-D: ALA159C, ALA159D, ALA167C, ALA167D, ALA171C, ALA171D, ALA174C, ALA174D, ALA243C, ALA243D, ALA273C, ALA273D, ALA293C, ALA293D, ALA299C, ALA299D, ALA300C, ALA300D, ALA307C, ALA307D, ALA79C, ALA79D, ARG163C, ARG163D, ARG164C, ARG164D, ARG246C, ARG275C, ARG275D, ARG278C, ARG278D, ARG284D, ARG309C, ARG309D, ARG68C, ARG68D, ASN170C, ASN170D, ASN88C, ASN88D, ASP177C, ASP177D, ASP239C, ASP239D, ASP85C, ASP85D, ASP87C, ASP87D, CYS268C, CYS268D, CYS274C, CYS274D, GLN157C, GLN157D, GLN166C, GLN166D, GLN168C, GLN168D, GLN254C, GLN254D, GLN269C, GLN269D, GLN301C, GLN301D, GLN303C, GLN303D, GLN305C, GLN305D, GLU162C, GLU162D, GLU285C, GLU285D, GLU286C, GLU286D, GLU55C, GLU55D, GLY247C, GLY247D, GLY250C, GLY250D, GLY251C, GLY251D, GLY277C, GLY277D, GLY296C, GLY296D, GLY308C, GLY308D, GLY78C, GLY78D, GLY83C, GLY83D, HIS73C, HIS73D, ILE160C, ILE160D, ILE169C, ILE169D, ILE282C, ILE282D, ILE302C, ILE302D, ILE306C, ILE306D, ILE54C, ILE54D, ILE75C, ILE75D, LEU161C, LEU161D, LEU172C, LEU172D, LEU176C, LEU176D, LEU257C, LEU257D, LEU281C, LEU281D, LEU295C, LEU295D, LEU297C, LEU297D, LEU311C, LEU311D, LEU80C, LEU80D, LEU81C, LEU81D, LYS173C, LYS173D, LYS252C, LYS252D, PHE240C, PHE240D, PHE242C, PHE242D, PHE292C, PHE292D, PHE74C, PHE74D, PHE86C, PHE86D, PRO253C, PRO253D, PRO310C, PRO310D, PRO312C, PRO312D, PRO59C, PRO59D, SER156C, SER156D, SER276C, SER276D, SER283C, SER283D, SER291C, SER291D, SER294C, SER294D, SER304C, SER304D, SER77C, SER77D, SER89C, SER89D, SER90D, THR175C, THR175D, THR272C, THR272D, THR82C, THR82D, TRP245C, TRP245D, TRP267C, TRP267D, TYR165C, TYR165D, TYR279C, TYR279D, VAL241C, VAL241D, VAL280C, VAL280D, VAL84C, VAL84D