2IU3

crystal structures of transition state analogue inhibitors of inosine monophosphate cyclohydrolase

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 488
  • Norm. En. per Res.: -4.0599
• 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	-315.4636	-56.9769	-1608.77	-1981.2105	488	129	45	67666	5	169	177

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, 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, ASN587A, ASN587B, ASN81A, 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, 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, GLU502A, GLU502B, GLU504A, 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, 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, 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, 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, LYS508B, 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, PRO206A, PRO213A, PRO213B, PRO217A, PRO217B, PRO225A, PRO225B, PRO228A, PRO228B, 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, SER465B, SER95B, 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, VAL108A, VAL108B, VAL118A, VAL118B, VAL122A, VAL122B, VAL130A, VAL130B, VAL143B, VAL145A, VAL145B, VAL169A, VAL169B, VAL202A, VAL202B, VAL269A, VAL269B, VAL395A, VAL395B, VAL496B, VAL571A, VAL66A, VAL66B, VAL73A, VAL73B