1P4R

crystal structure of human atic in complex with folate- based inhibitor bw1540u88ud

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 527
  • Norm. En. per Res.: -4.3445
• 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	-351.637	-53.9701	-1883.92	-2289.5272	527	114	46	75839	12	203	188

Interface residues

• A-B: ALA120A, ALA120B, ALA134A, ALA134B, ALA135A, ALA135B, ALA136A, ALA136B, ALA140A, ALA140B, ALA175A, ALA175B, ALA178A, ALA178B, ALA183A, ALA183B, ALA188A, ALA188B, ALA217A, ALA217B, ALA243A, ALA243B, ALA246A, ALA246B, ALA271A, ALA271B, ALA309A, ALA309B, ALA446A, ALA446B, ALA458A, ALA458B, ALA485A, ALA485B, ALA540A, ALA540B, ALA566A, ALA567A, ALA574A, ALA71A, ALA71B, ALA74A, ALA74B, ALA78A, ALA78B, ALA86A, ALA86B, ALA89A, ALA89B, ARG133A, ARG133B, ARG141A, ARG141B, ARG171A, ARG171B, ARG172A, ARG172B, ARG194A, ARG194B, ARG207A, ARG207B, ARG311A, ARG311B, ARG379A, ARG379B, ARG390A, ARG390B, ARG451A, ARG451B, ARG456A, ARG456B, ARG468B, ARG545A, ARG545B, ARG550A, ARG550B, ARG553A, ARG553B, ARG588A, ARG588B, ARG64A, ARG64B, ARG79A, ARG79B, ARG90A, ARG90B, ASN138A, ASN138B, ASN211A, ASN211B, ASN239A, ASN239B, ASN245A, ASN245B, ASN376A, ASN376B, ASN391A, ASN391B, ASN392A, ASN392B, ASN431A, ASN431B, ASN489A, ASN489B, ASN547A, ASN586A, ASN586B, ASN80B, ASN85A, ASN85B, ASP125A, ASP125B, ASP150A, ASP150B, ASP186A, ASP186B, ASP191A, ASP191B, ASP242A, ASP242B, ASP310A, ASP310B, ASP317A, ASP317B, ASP368A, ASP368B, ASP374A, ASP374B, ASP460A, ASP460B, ASP492A, ASP492B, ASP502B, ASP504A, ASP504B, ASP539A, ASP539B, ASP546A, ASP546B, ASP549A, ASP549B, ASP84A, ASP84B, ASP87A, ASP87B, ASP92A, ASP92B, CYS241A, CYS241B, CYS454A, CYS454B, GLN123A, GLN123B, GLN173A, GLN173B, GLN184A, GLN184B, GLN196A, GLN196B, GLN203A, GLN203B, GLN214A, GLN214B, GLN218A, GLN218B, GLN223A, GLN223B, GLN248A, GLN248B, GLN369A, GLN369B, GLN388A, GLN388B, GLN429A, GLN429B, GLN448A, GLN448B, GLN449A, GLN449B, GLN493A, GLN493B, GLU118A, GLU118B, GLU119B, GLU122A, GLU122B, GLU147A, GLU147B, GLU149A, GLU149B, GLU169A, GLU169B, GLU187A, GLU187B, GLU252A, GLU252B, GLU375A, GLU375B, GLU377A, GLU377B, GLU486A, GLU486B, GLU501A, GLU501B, GLU503A, GLU503B, GLU521A, GLU521B, GLU573A, GLU577A, GLU577B, GLU59A, GLU59B, GLU83A, GLU83B, GLY127A, GLY127B, GLY128A, GLY128B, GLY209A, GLY209B, GLY236A, GLY236B, GLY272A, GLY272B, GLY383A, GLY383B, GLY393A, GLY393B, GLY443A, GLY443B, GLY445A, GLY445B, GLY447A, GLY447B, GLY497A, GLY497B, GLY500A, GLY500B, GLY56A, GLY62A, GLY62B, GLY63A, GLY63B, GLY75A, GLY75B, HIS139A, HIS139B, HIS181A, HIS181B, HIS213A, HIS213B, HIS267A, HIS267B, HIS385A, HIS385B, HIS453A, HIS453B, HIS591A, HIS591B, HIS592A, HIS592B, HIS69A, HIS69B, HIS73A, HIS73B, ILE124A, ILE124B, ILE126A, ILE126B, ILE189A, ILE189B, ILE228A, ILE228B, ILE238A, ILE238B, ILE342A, ILE342B, ILE444A, ILE444B, ILE452A, ILE452B, ILE499A, ILE499B, ILE76A, ILE76B, ILE81A, ILE81B, LEU103A, LEU103B, LEU131A, LEU131B, LEU132A, LEU132B, LEU168A, LEU168B, LEU174A, LEU174B, LEU176A, LEU176B, LEU206A, LEU206B, LEU219A, LEU219B, LEU222A, LEU222B, LEU226A, LEU226B, LEU240A, LEU240B, LEU244A, LEU244B, LEU381A, LEU381B, LEU384A, LEU384B, LEU386A, LEU386B, LEU457A, LEU457B, LEU505B, LEU578A, LEU578B, LEU587A, LEU587B, LEU589A, LEU589B, LEU61A, LEU61B, LEU68A, LEU68B, LEU77A, LEU77B, LEU91A, LEU91B, LEU95A, LEU95B, LYS137A, LYS137B, LYS177A, LYS177B, LYS195A, LYS195B, LYS199A, LYS199B, LYS225A, LYS225B, LYS251A, LYS251B, LYS266A, LYS266B, LYS372A, LYS372B, LYS389A, LYS389B, LYS426A, LYS426B, LYS461A, LYS461B, LYS483A, LYS483B, LYS507A, LYS507B, LYS525A, LYS66A, LYS66B, MET204A, MET204B, MET210A, MET210B, MET312A, MET312B, MET367A, MET367B, MET60A, MET60B, MET88A, MET88B, PHE106A, PHE106B, PHE179A, PHE179B, PHE193A, PHE193B, PHE237A, PHE237B, PHE265A, PHE265B, PHE315A, PHE315B, PHE382A, PHE382B, PHE541A, PHE541B, PHE544A, PHE544B, PHE57A, PHE57B, PHE590A, PHE590B, PHE93A, PHE93B, PRO205A, PRO205B, PRO212A, PRO212B, PRO216A, PRO216B, PRO224A, PRO224B, PRO227A, PRO227B, PRO235A, PRO235B, PRO270A, PRO270B, PRO373A, PRO373B, PRO543A, PRO543B, PRO562A, PRO562B, PRO58A, PRO58B, PRO70A, PRO70B, SER190A, SER190B, SER198A, SER198B, SER202A, SER202B, SER264A, SER264B, SER269A, SER269B, SER313A, SER313B, SER314A, SER314B, SER370A, SER370B, SER387A, SER387B, SER430A, SER430B, SER432A, SER432B, SER450A, SER450B, SER488A, SER488B, SER565A, SER565B, THR130A, THR130B, THR180A, THR180B, THR182A, THR182B, THR215A, THR215B, THR221A, THR221B, THR380A, THR380B, THR428A, THR428B, THR496A, THR496B, THR498A, THR498B, THR55A, THR55B, THR67A, THR67B, TRP247A, TRP247B, TYR104A, TYR185A, TYR185B, TYR192A, TYR192B, TYR197A, TYR197B, TYR208A, TYR208B, TYR220A, TYR220B, TYR371A, TYR371B, TYR427A, TYR427B, TYR464A, TYR464B, TYR494A, TYR494B, VAL107B, VAL117A, VAL117B, VAL121A, VAL121B, VAL129A, VAL129B, VAL142B, VAL144A, VAL201A, VAL201B, VAL268A, VAL268B, VAL337A, VAL337B, VAL378A, VAL378B, VAL394A, VAL394B, VAL433B, VAL441A, VAL441B, VAL495A, VAL495B, VAL570A, VAL570B, VAL65A, VAL65B, VAL72A, VAL72B