2B1G

crystal structures of transition state analogue inhibitors of inosine monophosphate cyclohydrolase

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 487
  • Norm. En. per Res.: -4.4811
• 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	-350.6035	-64.8911	-1748.51	-2164.0045	494	85	48	69543	9	165	181
B-C	-7.5194	-20.6527	-71.0144	-99.1865	33	4	0	2859	1	11	12
C-D	-368.3685	-64.2455	-1749.7	-2182.3141	487	84	48	69053	7	166	182

Interface residues

• A-B: ALA121A, ALA121B, ALA131A, ALA131B, ALA135A, ALA135B, ALA136A, ALA136B, ALA137A, ALA137B, ALA141A, ALA141B, ALA150A, ALA150B, ALA176A, ALA176B, ALA179A, ALA179B, ALA184A, ALA184B, ALA188A, ALA188B, ALA189A, ALA189B, ALA218A, ALA218B, ALA244A, ALA244B, ALA247A, ALA247B, ALA272A, ALA272B, ALA394A, ALA394B, ALA447A, ALA447B, ALA486B, ALA541A, ALA541B, ALA567A, ALA575A, ALA72A, ALA72B, ALA75A, ALA75B, ALA79A, ALA79B, ALA87A, ALA87B, ARG134A, ARG134B, ARG142A, ARG142B, ARG172A, ARG172B, ARG173A, ARG173B, ARG195A, ARG195B, ARG208A, ARG208B, ARG224A, ARG224B, ARG312A, ARG312B, ARG380A, ARG380B, ARG391A, ARG391B, ARG452A, ARG452B, ARG457A, ARG457B, ARG546A, ARG546B, ARG551A, ARG551B, ARG554A, ARG554B, ARG589A, ARG589B, ARG65A, ARG65B, ARG80A, ARG80B, ASN139A, ASN139B, ASN212A, ASN212B, ASN240A, ASN240B, ASN246A, ASN246B, ASN371A, ASN371B, ASN377A, ASN377B, ASN392A, ASN392B, ASN393A, ASN393B, ASN432A, ASN432B, ASN490A, ASN490B, ASN548A, ASN587A, ASN587B, ASN81B, ASN86A, ASN86B, ASN90A, ASN90B, ASP126A, ASP126B, ASP148A, ASP148B, ASP151A, ASP151B, ASP187A, ASP187B, ASP192A, ASP192B, ASP243A, ASP243B, ASP311A, ASP311B, ASP318A, ASP318B, ASP369A, ASP369B, ASP375A, ASP375B, ASP376A, ASP376B, ASP493A, ASP493B, ASP505A, ASP505B, ASP540A, ASP540B, ASP547A, ASP547B, ASP550A, ASP550B, ASP85A, ASP85B, ASP88A, ASP88B, ASP93A, ASP93B, CYS242A, CYS242B, CYS455A, CYS455B, GLN185A, GLN185B, GLN204A, GLN204B, GLN215A, GLN215B, GLN219A, GLN219B, GLN249A, GLN249B, GLN256A, GLN256B, GLN386A, GLN386B, GLN389A, GLN389B, GLN430A, GLN430B, GLN449A, GLN449B, GLN450A, GLN450B, GLN494A, GLN494B, GLN92A, GLN92B, GLU120B, GLU123A, GLU123B, GLU170A, GLU170B, GLU197A, GLU197B, GLU253A, GLU253B, GLU373A, GLU373B, GLU378A, GLU378B, GLU487B, GLU502B, GLU504B, GLU578A, GLU60A, GLU60B, GLU84A, GLU84B, GLY128A, GLY128B, GLY129A, GLY129B, GLY210A, GLY210B, GLY237A, GLY237B, GLY273A, GLY273B, GLY384A, GLY384B, GLY446A, GLY446B, GLY448A, GLY448B, GLY498A, GLY498B, GLY501A, GLY501B, GLY57A, GLY63A, GLY63B, GLY64A, GLY64B, GLY76A, GLY76B, HIS140A, HIS140B, HIS174A, HIS174B, HIS182A, HIS182B, HIS214A, HIS214B, HIS268A, HIS268B, HIS454A, HIS454B, HIS592A, HIS592B, HIS593A, HIS593B, HIS70A, HIS70B, HIS74A, HIS74B, ILE125A, ILE125B, ILE127A, ILE127B, ILE190A, ILE190B, ILE239A, ILE239B, ILE379A, ILE379B, ILE396A, ILE396B, ILE445A, ILE445B, ILE453A, ILE453B, ILE500A, ILE500B, ILE77A, ILE77B, ILE82A, ILE82B, LEU104A, LEU104B, LEU132A, LEU132B, LEU133A, LEU133B, LEU175A, LEU175B, LEU177A, LEU177B, LEU205A, LEU205B, LEU207A, LEU207B, LEU220A, LEU220B, LEU227A, LEU227B, LEU229A, LEU229B, LEU241A, LEU241B, LEU245A, LEU245B, LEU382A, LEU382B, LEU385A, LEU385B, LEU387A, LEU387B, LEU458A, LEU458B, LEU55A, LEU579A, LEU588A, LEU588B, LEU590A, LEU590B, LEU62A, LEU62B, LEU69A, LEU69B, LEU78A, LEU78B, LEU96A, LEU96B, LYS124A, LYS124B, LYS138A, LYS138B, LYS178A, LYS178B, LYS196A, LYS196B, LYS200A, LYS200B, LYS226A, LYS226B, LYS252A, LYS252B, LYS267A, LYS267B, LYS390A, LYS390B, LYS427A, LYS427B, LYS462A, LYS462B, LYS484B, LYS508A, LYS508B, LYS526A, LYS67A, LYS67B, LYS91A, LYS91B, MET211A, MET211B, MET313A, MET313B, MET368A, MET368B, MET388A, MET388B, MET61A, MET61B, MET89A, MET89B, PHE107A, PHE107B, PHE180A, PHE180B, PHE194A, PHE194B, PHE238A, PHE238B, PHE266A, PHE266B, PHE316A, PHE316B, PHE319A, PHE319B, PHE542A, PHE542B, PHE545A, PHE545B, PHE58A, PHE58B, PHE591A, PHE591B, PHE94A, PHE94B, PRO119A, PRO119B, PRO213A, PRO213B, PRO217A, PRO217B, PRO225A, PRO225B, PRO228A, PRO228B, PRO236A, PRO236B, PRO271A, PRO271B, PRO370A, PRO370B, PRO374A, PRO374B, PRO544A, PRO544B, PRO563A, PRO563B, PRO59A, PRO59B, PRO71A, PRO71B, SER191A, SER191B, SER199A, SER199B, SER203A, SER203B, SER216A, SER216B, SER265A, SER265B, SER270A, SER270B, SER314A, SER314B, SER315A, SER315B, SER431A, SER431B, SER433A, SER433B, SER451A, SER451B, SER465A, SER465B, THR181A, THR181B, THR183A, THR183B, THR222A, THR222B, THR223A, THR223B, THR381A, THR381B, THR429A, THR429B, THR497A, THR497B, THR499A, THR499B, THR56A, THR56B, THR68A, THR68B, TRP248A, TRP248B, TYR105A, TYR186A, TYR186B, TYR193A, TYR193B, TYR198A, TYR198B, TYR209A, TYR209B, TYR221A, TYR221B, TYR372A, TYR372B, TYR383A, TYR383B, TYR428A, TYR428B, VAL108B, VAL118A, VAL118B, VAL122A, VAL122B, VAL130A, VAL130B, VAL143B, VAL145A, VAL169A, VAL169B, VAL202A, VAL202B, VAL269A, VAL269B, VAL395A, VAL395B, VAL571A, VAL66A, VAL66B, VAL73A, VAL73B
• B-C: ALA39B, ALA39C, ALA41B, ALA45B, ALA45C, ARG23B, ARG23C, ARG43B, ARG43C, ARG50B, ARG50C, ASN26B, ASN26C, ASP44B, ASP44C, ASP51B, ASP51C, ASP54B, ASP54C, GLY46B, GLY46C, LEU32B, LEU32C, LEU42B, LEU42C, LEU47B, LEU47C, PRO48B, PRO48C, THR40B, THR40C, VAL49B, VAL49C
• C-D: ALA121C, ALA121D, ALA131C, ALA131D, ALA135C, ALA135D, ALA136C, ALA136D, ALA137C, ALA137D, ALA141C, ALA141D, ALA150C, ALA150D, ALA176C, ALA176D, ALA179C, ALA179D, ALA184C, ALA184D, ALA188C, ALA188D, ALA189C, ALA189D, ALA218C, ALA218D, ALA244C, ALA244D, ALA247C, ALA247D, ALA272C, ALA272D, ALA394C, ALA394D, ALA447C, ALA447D, ALA486C, ALA541C, ALA541D, ALA575D, ALA72C, ALA72D, ALA75C, ALA75D, ALA79C, ALA79D, ALA87C, ALA87D, ARG134C, ARG134D, ARG142C, ARG172C, ARG172D, ARG173C, ARG173D, ARG195C, ARG195D, ARG208C, ARG208D, ARG224C, ARG224D, ARG312C, ARG312D, ARG380C, ARG380D, ARG391C, ARG391D, ARG452C, ARG452D, ARG457C, ARG457D, ARG546C, ARG546D, ARG551C, ARG551D, ARG554C, ARG554D, ARG589C, ARG589D, ARG65C, ARG65D, ARG80C, ARG80D, ASN139C, ASN139D, ASN212C, ASN212D, ASN240C, ASN240D, ASN246C, ASN246D, ASN371C, ASN371D, ASN377C, ASN377D, ASN392C, ASN392D, ASN393C, ASN393D, ASN432C, ASN432D, ASN490C, ASN490D, ASN548D, ASN587C, ASN587D, ASN81C, ASN86C, ASN86D, ASN90C, ASN90D, ASP126C, ASP126D, ASP148C, ASP148D, ASP151C, ASP151D, ASP187C, ASP187D, ASP192C, ASP192D, ASP243C, ASP243D, ASP311C, ASP311D, ASP318C, ASP318D, ASP369C, ASP369D, ASP375C, ASP375D, ASP376C, ASP376D, ASP493C, ASP493D, ASP505C, ASP505D, ASP540C, ASP540D, ASP547C, ASP547D, ASP550C, ASP550D, ASP85C, ASP85D, ASP88C, ASP88D, CYS242C, CYS242D, CYS455C, CYS455D, GLN185C, GLN185D, GLN204C, GLN204D, GLN215C, GLN215D, GLN219C, GLN219D, GLN249C, GLN249D, GLN256C, GLN256D, GLN386C, GLN386D, GLN389C, GLN389D, GLN430C, GLN430D, GLN449C, GLN449D, GLN450C, GLN450D, GLN494C, GLN494D, GLN92C, GLN92D, GLU120C, GLU123C, GLU123D, GLU170C, GLU170D, GLU197C, GLU197D, GLU253C, GLU253D, GLU373C, GLU373D, GLU378C, GLU378D, GLU487C, GLU502C, GLU504C, GLU578D, GLU60C, GLU60D, GLU84C, GLU84D, GLY128C, GLY128D, GLY129C, GLY129D, GLY210C, GLY210D, GLY237C, GLY237D, GLY273C, GLY273D, GLY384C, GLY384D, GLY446C, GLY446D, GLY448C, GLY448D, GLY498C, GLY498D, GLY501C, GLY501D, GLY57D, GLY63C, GLY63D, GLY64C, GLY64D, GLY76C, GLY76D, HIS140C, HIS140D, HIS174C, HIS174D, HIS182C, HIS182D, HIS214C, HIS214D, HIS268C, HIS268D, HIS454C, HIS454D, HIS592C, HIS592D, HIS593C, HIS593D, HIS70C, HIS70D, HIS74C, HIS74D, ILE125C, ILE125D, ILE127C, ILE127D, ILE190C, ILE190D, ILE239C, ILE239D, ILE379C, ILE379D, ILE396C, ILE396D, ILE445C, ILE445D, ILE453C, ILE453D, ILE500C, ILE500D, ILE77C, ILE77D, ILE82C, ILE82D, LEU104C, LEU104D, LEU132C, LEU132D, LEU133C, LEU133D, LEU175C, LEU175D, LEU177C, LEU177D, LEU205C, LEU205D, LEU207C, LEU207D, LEU220C, LEU220D, LEU227C, LEU227D, LEU229C, LEU229D, LEU241C, LEU241D, LEU245C, LEU245D, LEU382C, LEU382D, LEU385C, LEU385D, LEU387C, LEU387D, LEU458C, LEU458D, LEU55D, LEU588C, LEU588D, LEU590C, LEU590D, LEU62C, LEU62D, LEU69C, LEU69D, LEU78C, LEU78D, LEU96C, LEU96D, LYS124C, LYS124D, LYS138C, LYS138D, LYS178C, LYS178D, LYS196C, LYS196D, LYS200C, LYS200D, LYS226C, LYS226D, LYS252C, LYS252D, LYS267C, LYS267D, LYS390C, LYS390D, LYS427C, LYS427D, LYS462C, LYS462D, LYS508C, LYS508D, LYS526D, LYS67C, LYS67D, LYS91C, LYS91D, MET211C, MET211D, MET313C, MET313D, MET368C, MET368D, MET388C, MET388D, MET61C, MET61D, MET89C, MET89D, PHE107C, PHE107D, PHE180C, PHE180D, PHE194C, PHE194D, PHE238C, PHE238D, PHE266C, PHE266D, PHE316C, PHE316D, PHE319C, PHE319D, PHE542C, PHE542D, PHE545C, PHE545D, PHE58C, PHE58D, PHE591C, PHE591D, PHE94C, PHE94D, PRO119C, PRO119D, PRO213C, PRO213D, PRO217C, PRO217D, PRO225C, PRO225D, PRO228C, PRO228D, PRO236C, PRO236D, PRO271C, PRO271D, PRO370C, PRO370D, PRO374C, PRO374D, PRO544C, PRO544D, PRO563C, PRO563D, PRO59C, PRO59D, PRO71C, PRO71D, SER191C, SER191D, SER199C, SER199D, SER203C, SER203D, SER216C, SER216D, SER265C, SER265D, SER270C, SER270D, SER314C, SER314D, SER315C, SER315D, SER431C, SER431D, SER433C, SER433D, SER451C, SER451D, SER465C, THR181C, THR181D, THR183C, THR183D, THR222C, THR222D, THR223C, THR223D, THR381C, THR381D, THR429C, THR429D, THR497C, THR497D, THR499C, THR499D, THR56C, THR56D, THR68C, THR68D, TRP248C, TRP248D, TYR105D, TYR186C, TYR186D, TYR193C, TYR193D, TYR198C, TYR198D, TYR209C, TYR209D, TYR221C, TYR221D, TYR372C, TYR372D, TYR383C, TYR383D, TYR428C, TYR428D, TYR495C, VAL108C, VAL118C, VAL118D, VAL122C, VAL122D, VAL130C, VAL130D, VAL145D, VAL169C, VAL169D, VAL202C, VAL202D, VAL269C, VAL269D, VAL395C, VAL395D, VAL571D, VAL66C, VAL66D, VAL73C, VAL73D