3P0E

structure of hupp2 in an active conformation with bound 5- benzylacyclouridine

• Total interactions analyzed: 15
• Total true interactions: 7
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 254
  • Norm. En. per Res.: -4.5351
• Hub Node: C(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	-162.6796	-123.0845	-825.252	-1111.0161	247	34	22	31885	12	84	62
B-D	0.0	0.0	-0.0134	-0.0134	2	0	0	1	0	0	0
B-F	-30.7836	1.1949	-85.3431	-114.9318	58	2	1	3581	0	12	9
C-D	-188.0947	-122.0362	-841.785	-1151.9159	254	32	22	31914	10	83	62
C-E	0.0	12.0191	-20.0879	-8.0688	14	1	0	509	4	5	5
C-F	-13.1251	-37.5603	-35.3146	-86.0	26	1	2	1737	4	12	14
E-F	-164.9423	-119.9263	-835.436	-1120.3046	251	30	22	31484	12	83	62

Interface residues

• A-B: ALA229A, ALA229B, ALA245A, ALA245B, ALA262A, ALA262B, ALA96A, ALA96B, ARG100A, ARG100B, ARG144A, ARG144B, ARG172A, ARG172B, ARG184A, ARG184B, ARG225A, ARG225B, ARG235A, ARG235B, ARG244A, ARG244B, ARG281A, ARG281B, ARG70A, ARG70B, ASN180A, ASN180B, ASN288A, ASN29A, ASN29B, ASN69A, ASN69B, ASP166A, ASP166B, ASP179A, ASP179B, ASP218A, ASP218B, ASP227A, ASP227B, ASP240A, ASP240B, ASP285A, ASP285B, ASP33A, ASP36B, ASP38A, ASP38B, ASP99A, ASP99B, CYS102B, CYS215A, CYS215B, CYS231A, CYS231B, CYS264A, CYS264B, CYS267A, CYS267B, GLN175A, GLN175B, GLN223A, GLN223B, GLN286A, GLN286B, GLN298A, GLN298B, GLU127A, GLU127B, GLU174A, GLU174B, GLU221A, GLU221B, GLU236A, GLU236B, GLU256A, GLU256B, GLU37A, GLU37B, GLY115A, GLY115B, GLY117A, GLY117B, GLY146A, GLY146B, GLY222A, GLY222B, GLY224A, GLY224B, GLY228A, GLY228B, GLY265A, GLY265B, GLY268A, GLY268B, GLY65A, GLY65B, GLY66A, GLY66B, GLY97A, GLY97B, HIS114A, HIS114B, HIS126A, HIS126B, HIS133A, HIS133B, HIS134A, HIS134B, HIS26A, HIS26B, HIS42A, HIS42B, ILE118A, ILE118B, ILE121A, ILE121B, ILE123A, ILE123B, ILE129A, ILE129B, ILE177A, ILE177B, ILE181A, ILE181B, ILE287A, ILE287B, ILE39A, ILE39B, LEU125A, LEU125B, LEU128A, LEU128B, LEU131A, LEU131B, LEU178A, LEU178B, LEU226A, LEU226B, LEU230A, LEU230B, LEU239A, LEU239B, LEU242A, LEU242B, LEU266A, LEU266B, LEU269A, LEU269B, LEU278A, LEU278B, LEU279B, LEU289A, LEU294A, LEU32A, LEU32B, LEU34A, LEU34B, LEU40A, LEU40B, LEU43A, LEU43B, LYS130A, LYS130B, LYS170A, LYS170B, LYS237A, LYS237B, LYS238A, LYS238B, LYS28A, LYS28B, LYS72A, LYS72B, MET116A, MET116B, MET124A, MET124B, MET214A, MET214B, MET255A, MET255B, MET263A, MET263B, MET35A, MET35B, MET71A, MET71B, PHE168A, PHE168B, PHE169A, PHE169B, PHE173A, PHE173B, PHE219A, PHE219B, PHE233A, PHE233B, PRO119A, PRO119B, PRO30A, PRO30B, PRO68A, PRO68B, SER113A, SER113B, SER120A, SER120B, SER122A, SER122B, SER167A, SER167B, SER232A, SER232B, SER234A, SER234B, SER67A, SER67B, THR147A, THR147B, THR216A, THR216B, THR98A, THR98B, TYR101A, TYR101B, TYR217A, TYR217B, TYR220A, TYR220B, TYR241A, TYR241B, TYR31A, TYR31B, TYR41A, TYR41B, VAL176A, VAL176B, VAL182A, VAL182B, VAL259A, VAL259B, VAL25A, VAL25B, VAL27A, VAL27B
• B-D: ASP292D, GLY314B
• B-F: ALA154B, ALA154F, ARG251B, ARG251F, ARG300B, ARG300F, ASN205B, ASN205F, ASP162B, ASP280B, ASP280F, ASP283B, ASP283F, GLU202B, GLU202F, GLY150B, GLY152B, GLY152F, GLY211B, GLY211F, GLY249B, GLY249F, ILE151B, ILE151F, ILE153B, ILE153F, ILE203B, ILE203F, LEU209B, LEU209F, LEU282B, LEU282F, LYS201B, LYS201F, LYS243B, LYS243F, LYS247B, LYS247F, PHE197B, PHE197F, PHE206B, PHE206F, PHE246B, PHE246F, PRO155B, PRO155F, PRO204B, PRO204F, PRO207B, PRO207F, SER200B, SER200F, THR157B, THR157F, THR208B, THR208F, VAL210B, VAL210F
• C-D: ALA229C, ALA229D, ALA245C, ALA245D, ALA262C, ALA262D, ALA96C, ALA96D, ARG100C, ARG100D, ARG144C, ARG144D, ARG172C, ARG172D, ARG184C, ARG184D, ARG225C, ARG225D, ARG235C, ARG235D, ARG244C, ARG244D, ARG281C, ARG281D, ARG70C, ARG70D, ASN180C, ASN180D, ASN288C, ASN288D, ASN29C, ASN29D, ASN69C, ASN69D, ASP166C, ASP166D, ASP179C, ASP179D, ASP218C, ASP218D, ASP227C, ASP227D, ASP240C, ASP240D, ASP285C, ASP285D, ASP33C, ASP33D, ASP38C, ASP38D, ASP99C, ASP99D, CYS102C, CYS215C, CYS215D, CYS231C, CYS231D, CYS264C, CYS264D, CYS267C, CYS267D, CYS284C, CYS95C, GLN175C, GLN175D, GLN223C, GLN223D, GLN286C, GLN286D, GLN298C, GLN298D, GLU127C, GLU127D, GLU174C, GLU174D, GLU221C, GLU221D, GLU236C, GLU236D, GLU256C, GLU256D, GLU37C, GLU37D, GLY115C, GLY115D, GLY117C, GLY117D, GLY146C, GLY146D, GLY222C, GLY222D, GLY224C, GLY224D, GLY228C, GLY228D, GLY265C, GLY265D, GLY268C, GLY268D, GLY46C, GLY46D, GLY65C, GLY65D, GLY66C, GLY66D, GLY97C, GLY97D, HIS114C, HIS114D, HIS126C, HIS126D, HIS133C, HIS133D, HIS134C, HIS134D, HIS26C, HIS26D, HIS42C, HIS42D, ILE118C, ILE118D, ILE121C, ILE121D, ILE123C, ILE123D, ILE129C, ILE129D, ILE177C, ILE177D, ILE181C, ILE181D, ILE287C, ILE287D, ILE39C, ILE39D, LEU125C, LEU125D, LEU128C, LEU128D, LEU131C, LEU131D, LEU178C, LEU178D, LEU226C, LEU226D, LEU230C, LEU230D, LEU239C, LEU239D, LEU242C, LEU242D, LEU266C, LEU266D, LEU269C, LEU269D, LEU278C, LEU278D, LEU289D, LEU294C, LEU294D, LEU32C, LEU32D, LEU34C, LEU34D, LEU40C, LEU40D, LEU43C, LEU43D, LEU45D, LYS130C, LYS130D, LYS170C, LYS237C, LYS237D, LYS238C, LYS238D, LYS28C, LYS28D, LYS72C, LYS72D, MET116C, MET116D, MET124C, MET124D, MET214C, MET214D, MET255C, MET255D, MET263C, MET263D, MET35C, MET35D, MET71C, MET71D, PHE168C, PHE168D, PHE169C, PHE169D, PHE173C, PHE173D, PHE219C, PHE219D, PHE233C, PHE233D, PRO119C, PRO119D, PRO30C, PRO30D, PRO68C, PRO68D, SER113C, SER113D, SER120C, SER120D, SER122C, SER122D, SER167C, SER167D, SER232C, SER232D, SER234C, SER234D, SER67C, SER67D, THR147C, THR147D, THR216C, THR216D, THR47C, THR47D, THR98C, THR98D, TYR101C, TYR101D, TYR217C, TYR217D, TYR220C, TYR220D, TYR241C, TYR241D, TYR31C, TYR31D, TYR41C, TYR41D, VAL176C, VAL176D, VAL182C, VAL182D, VAL259C, VAL259D, VAL25C, VAL25D, VAL27C, VAL27D
• C-E: ARG172E, ARG244E, ASP166E, GLU174E, GLU85C, GLU86C, GLY83C, HIS79C, LYS170E, LYS237E, LYS80C, PHE168E, PHE169E, PHE84C
• C-F: ALA87C, ARG172F, ARG184F, ASN180F, ASP179F, ASP90C, GLN175F, GLU174F, GLU85C, GLU86C, GLU88C, GLU89C, GLY83C, HIS79C, ILE181F, ILE91C, LYS170F, LYS80C, LYS92C, PHE173F, PHE84C, PRO171F, SER185F, THR183F, VAL176F, VAL182F
• E-F: ALA229E, ALA229F, ALA245E, ALA245F, ALA262E, ALA262F, ALA96E, ALA96F, ARG100E, ARG100F, ARG144E, ARG144F, ARG172E, ARG172F, ARG184E, ARG184F, ARG225E, ARG225F, ARG235E, ARG235F, ARG244E, ARG244F, ARG281E, ARG281F, ARG70E, ARG70F, ASN180E, ASN180F, ASN288E, ASN288F, ASN29E, ASN29F, ASN69E, ASN69F, ASP166E, ASP166F, ASP179E, ASP179F, ASP218E, ASP218F, ASP227E, ASP227F, ASP240E, ASP240F, ASP285E, ASP285F, ASP33E, ASP33F, ASP36E, ASP38E, ASP38F, ASP99E, ASP99F, CYS102E, CYS102F, CYS215E, CYS215F, CYS231E, CYS231F, CYS264E, CYS264F, CYS267E, CYS267F, CYS95E, GLN175E, GLN175F, GLN223E, GLN223F, GLN286E, GLN286F, GLN298E, GLN298F, GLU127E, GLU127F, GLU174E, GLU174F, GLU221E, GLU221F, GLU236E, GLU236F, GLU256E, GLU256F, GLU37E, GLU37F, GLY115E, GLY115F, GLY117E, GLY117F, GLY146E, GLY146F, GLY222E, GLY222F, GLY224E, GLY224F, GLY228E, GLY228F, GLY265E, GLY265F, GLY268E, GLY268F, GLY46E, GLY65E, GLY65F, GLY66E, GLY66F, GLY97E, GLY97F, HIS114E, HIS114F, HIS126E, HIS126F, HIS133E, HIS133F, HIS134E, HIS134F, HIS26E, HIS26F, HIS42E, HIS42F, ILE118E, ILE118F, ILE121E, ILE121F, ILE123E, ILE123F, ILE129E, ILE129F, ILE177E, ILE177F, ILE181E, ILE181F, ILE287E, ILE287F, ILE39E, ILE39F, LEU125E, LEU125F, LEU128E, LEU128F, LEU131E, LEU131F, LEU178E, LEU178F, LEU226E, LEU226F, LEU230E, LEU230F, LEU239E, LEU239F, LEU242E, LEU242F, LEU266E, LEU266F, LEU269F, LEU278E, LEU278F, LEU294E, LEU294F, LEU32E, LEU32F, LEU34E, LEU34F, LEU40E, LEU40F, LEU43E, LEU43F, LYS130E, LYS130F, LYS170E, LYS170F, LYS237E, LYS237F, LYS238E, LYS238F, LYS28E, LYS28F, LYS72E, LYS72F, MET116E, MET116F, MET124E, MET124F, MET214E, MET214F, MET255E, MET255F, MET263E, MET263F, MET35E, MET35F, MET71E, MET71F, PHE168E, PHE168F, PHE169E, PHE169F, PHE173E, PHE173F, PHE219E, PHE219F, PHE233E, PHE233F, PRO119E, PRO119F, PRO30E, PRO30F, PRO68E, PRO68F, SER113E, SER113F, SER120E, SER120F, SER122E, SER122F, SER167E, SER167F, SER232E, SER232F, SER234E, SER234F, SER67E, SER67F, THR147E, THR147F, THR216E, THR216F, THR47F, THR98E, THR98F, TYR101E, TYR101F, TYR217E, TYR217F, TYR220E, TYR220F, TYR241E, TYR241F, TYR31E, TYR31F, TYR41E, TYR41F, VAL176E, VAL176F, VAL182E, VAL182F, VAL259E, VAL259F, VAL25E, VAL25F, VAL27E, VAL27F