1MXH

crystal structure of substrate complex of putative pteridine reductase 2 (ptr2) from trypanosoma cruzi

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 156
  • Norm. En. per Res.: -3.6139
• Hub Node: A(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	-74.0466	-35.1345	-428.498	-537.6791	154	22	14	19306	4	11	17
A-C	-34.2222	42.5023	-410.496	-402.2159	141	14	18	16970	2	18	13
A-D	-12.457	4.6142	-149.974	-157.8169	52	9	7	5746	0	12	12
B-C	-19.6892	3.5844	-154.21	-170.3147	51	12	7	5909	0	12	12
B-D	-44.3281	43.8555	-401.758	-402.2306	140	22	18	16790	2	18	13
C-D	-87.2456	-33.4909	-443.03	-563.7665	156	20	17	19643	4	12	17

Interface residues

• A-B: ALA127A, ALA127B, ALA130A, ALA130B, ALA137A, ALA137B, ALA139A, ALA139B, ALA146A, ALA146B, ALA148A, ALA148B, ALA170A, ALA170B, ALA185A, ALA185B, ALA188A, ALA188B, ALA195A, ALA195B, ALA196A, ALA196B, ALA197A, ALA197B, ALA201A, ALA201B, ARG145A, ARG145B, ARG149A, ARG149B, ARG150A, ARG150B, ARG194A, ARG194B, ARG203A, ARG203B, ASN136A, ASN136B, ASN166A, ASN166B, ASP126A, ASP126B, ASP173A, ASP173B, ASP79A, ASP79B, CYS180A, CYS180B, GLN128A, GLN128B, GLN151A, GLN151B, GLU199A, GLU199B, GLU82A, GLU82B, GLY134A, GLY134B, GLY178A, GLY178B, GLY190A, GLY190B, GLY191A, GLY191B, GLY262A, HIS187A, HIS187B, ILE125A, ILE125B, ILE144A, ILE144B, ILE205A, ILE205B, ILE272A, ILE272B, LEU110A, LEU110B, LEU111A, LEU111B, LEU132A, LEU132B, LEU141A, LEU141B, LEU143A, LEU174A, LEU174B, LEU176A, LEU176B, LEU189A, LEU189B, LEU192A, LEU192B, LEU198A, LEU198B, LEU200A, LEU200B, LEU73A, LEU73B, LEU77A, LEU77B, LEU78A, LEU78B, LYS186A, LYS186B, MET171A, MET171B, MET184A, MET184B, PHE133A, PHE133B, PHE142A, PHE142B, PHE147A, PHE147B, PHE179A, PHE179B, PRO109A, PRO109B, PRO112A, PRO112B, PRO124A, PRO124B, PRO140A, PRO140B, PRO175A, PRO175B, PRO177A, PRO177B, PRO202A, PRO202B, SER74A, SER74B, SER75A, SER75B, SER76B, THR108A, THR108B, THR172A, THR172B, THR183A, THR183B, THR193A, THR193B, TYR182A, TYR182B, VAL129A, VAL129B, VAL138A, VAL138B, VAL164A, VAL181A, VAL181B, VAL207A, VAL207B
• A-C: ALA170A, ALA170C, ALA195A, ALA195C, ALA196A, ALA196C, ALA197A, ALA197C, ALA201A, ALA201C, ALA209A, ALA209C, ALA211A, ALA211C, ALA240A, ALA240C, ALA243A, ALA243C, ALA246A, ALA246C, ALA248A, ALA248C, ALA250A, ALA250C, ALA257A, ALA257C, ALA274A, ALA274C, ARG194A, ARG194C, ARG203A, ARG203C, ARG206A, ARG206C, ARG230A, ARG230C, ARG275A, ARG275C, ARG30A, ARG30C, ASN208A, ASN208C, ASP247A, ASP247C, ASP256A, ASP256C, ASP268A, ASP268C, GLN237A, GLN237C, GLN244A, GLN244C, GLN34A, GLN34C, GLU199A, GLU199C, GLU239A, GLU239C, GLY191C, GLY213A, GLY213C, GLY236A, GLY236C, GLY258A, GLY258C, GLY262A, GLY262C, GLY269A, GLY269C, GLY270A, GLY270C, HIS204A, HIS204C, ILE205A, ILE205C, ILE245A, ILE245C, ILE249A, ILE249C, ILE260A, ILE260C, ILE272A, ILE272C, LEU162A, LEU162C, LEU198A, LEU198C, LEU200A, LEU200C, LEU214A, LEU214C, LEU235A, LEU235C, LEU252A, LEU252C, LEU265A, LEU265C, LEU271A, LEU271C, LEU273A, LEU273C, LYS232A, LYS232C, LYS255A, LYS255C, LYS266A, LYS266C, PHE251A, PHE251C, PRO202A, PRO202C, PRO212A, PRO212C, PRO234A, PRO234C, SER215A, SER215C, SER238A, SER238C, SER241A, SER241C, SER254A, SER254C, THR193A, THR193C, THR261A, THR261C, THR263A, THR263C, THR264A, THR264C, TYR259A, TYR259C, VAL207A, VAL207C, VAL210A, VAL210C, VAL233A, VAL233C, VAL267A, VAL267C
• A-D: ALA170A, ALA170D, ALA274A, ALA274D, ALA276A, ALA276D, ARG275A, ARG275D, ASP169A, ASP169D, ASP173A, ASP173D, GLU228D, GLY213A, GLY213D, GLY270A, GLY270D, ILE272A, ILE272D, LEU174A, LEU174D, LEU176A, LEU176D, LEU214A, LEU214D, LEU271A, LEU271D, LEU273A, LEU273D, LYS232A, LYS232D, LYS266A, MET171A, MET171D, PHE179A, PHE179D, PRO175A, PRO175D, PRO177A, PRO177D, PRO234A, PRO234D, THR172A, THR172D, THR183A, THR183D, TYR105A, TYR105D, TYR182A, TYR182D, TYR229A, TYR229D
• B-C: ALA170B, ALA170C, ALA274B, ALA274C, ALA276B, ALA276C, ARG275B, ARG275C, ASP169B, ASP169C, ASP173B, ASP173C, GLY213B, GLY213C, GLY270B, GLY270C, ILE272B, ILE272C, LEU174B, LEU174C, LEU176B, LEU176C, LEU214B, LEU214C, LEU271B, LEU271C, LEU273B, LEU273C, LYS232B, LYS232C, LYS266B, MET171B, MET171C, PHE179B, PHE179C, PRO175B, PRO175C, PRO177B, PRO177C, PRO234B, PRO234C, THR172B, THR172C, THR183B, THR183C, TYR105B, TYR105C, TYR182B, TYR182C, TYR229B, TYR229C
• B-D: ALA170B, ALA170D, ALA195B, ALA195D, ALA196B, ALA196D, ALA197B, ALA197D, ALA201B, ALA201D, ALA209B, ALA211B, ALA211D, ALA240B, ALA240D, ALA243B, ALA243D, ALA246B, ALA246D, ALA248B, ALA248D, ALA250B, ALA250D, ALA257B, ALA257D, ALA274B, ALA274D, ARG194B, ARG194D, ARG203B, ARG203D, ARG206B, ARG206D, ARG230B, ARG230D, ARG275B, ARG275D, ARG30B, ARG30D, ASN208B, ASN208D, ASP247B, ASP247D, ASP256B, ASP256D, ASP268B, ASP268D, GLN237B, GLN237D, GLN244B, GLN244D, GLN34B, GLN34D, GLU199B, GLU199D, GLU239B, GLU239D, GLY191B, GLY213B, GLY213D, GLY236B, GLY236D, GLY258B, GLY258D, GLY262B, GLY262D, GLY269B, GLY269D, GLY270B, GLY270D, HIS204B, HIS204D, ILE205B, ILE205D, ILE245B, ILE245D, ILE249B, ILE249D, ILE260B, ILE260D, ILE272B, ILE272D, LEU162B, LEU162D, LEU198B, LEU198D, LEU200B, LEU200D, LEU214B, LEU214D, LEU235B, LEU235D, LEU252B, LEU252D, LEU265B, LEU265D, LEU271B, LEU271D, LEU273B, LEU273D, LYS232B, LYS232D, LYS255B, LYS255D, LYS266B, LYS266D, PHE251B, PHE251D, PRO202B, PRO202D, PRO212B, PRO212D, PRO234B, PRO234D, SER215B, SER215D, SER238B, SER238D, SER241B, SER241D, SER254B, SER254D, THR193B, THR193D, THR261B, THR261D, THR263B, THR263D, THR264B, THR264D, TYR259B, TYR259D, VAL207B, VAL207D, VAL210B, VAL210D, VAL233B, VAL233D, VAL267B, VAL267D
• C-D: ALA127C, ALA127D, ALA130C, ALA130D, ALA137C, ALA137D, ALA139C, ALA139D, ALA146C, ALA146D, ALA148C, ALA148D, ALA170C, ALA170D, ALA185C, ALA185D, ALA188C, ALA188D, ALA195C, ALA195D, ALA196C, ALA196D, ALA197C, ALA197D, ALA201C, ALA201D, ARG145C, ARG145D, ARG149C, ARG149D, ARG150C, ARG150D, ARG194C, ARG194D, ARG203C, ARG203D, ASN136C, ASN136D, ASN166C, ASN166D, ASP126C, ASP126D, ASP173C, ASP173D, ASP79C, ASP79D, CYS180C, CYS180D, GLN128C, GLN128D, GLN151C, GLN151D, GLU199C, GLU199D, GLU82D, GLY134C, GLY134D, GLY178C, GLY178D, GLY190C, GLY190D, GLY191C, GLY191D, GLY262D, HIS187C, HIS187D, ILE125C, ILE125D, ILE144C, ILE144D, ILE205C, ILE205D, ILE272C, ILE272D, LEU110C, LEU110D, LEU111C, LEU111D, LEU132C, LEU132D, LEU141C, LEU141D, LEU143C, LEU143D, LEU174C, LEU174D, LEU176C, LEU176D, LEU189C, LEU189D, LEU192C, LEU192D, LEU198C, LEU198D, LEU200C, LEU200D, LEU73C, LEU73D, LEU77C, LEU77D, LEU78C, LEU78D, LYS186C, LYS186D, MET171C, MET171D, MET184C, MET184D, PHE133C, PHE133D, PHE142C, PHE142D, PHE147C, PHE147D, PHE179C, PHE179D, PRO109C, PRO109D, PRO112C, PRO112D, PRO124C, PRO124D, PRO140C, PRO140D, PRO175C, PRO175D, PRO177C, PRO177D, PRO202C, PRO202D, SER74C, SER74D, SER75C, SER75D, SER76C, SER76D, THR108C, THR108D, THR172C, THR172D, THR183C, THR183D, THR193C, THR193D, TYR182C, TYR182D, VAL129C, VAL129D, VAL138C, VAL138D, VAL164C, VAL164D, VAL181C, VAL181D, VAL207C, VAL207D