3QVI

crystal structure of kni-10395 bound histo-aspartic protease (hap) from plasmodium falciparum

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 310
  • Norm. En. per Res.: -3.579
• 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	-149.4918	38.4369	-967.857	-1078.9119	313	42	45	40442	3	79	75
A-C	0.0	18.4807	-15.9821	2.4986	24	2	0	731	0	14	17
A-D	-6.5864	6.4626	-11.6559	-11.7797	21	0	0	388	1	9	7
B-C	0.0	8.9916	-8.5004	0.4913	19	0	0	355	1	8	6
B-D	-64.4443	-37.2729	-194.294	-296.0113	102	14	1	8877	3	32	21
C-D	-176.3476	-2.2268	-930.914	-1109.4884	310	39	48	39914	0	81	77

Interface residues

• A-B: ALA10A, ALA10B, ALA18A, ALA18B, ALA217A, ALA217B, ALA280A, ALA280B, ALA34A, ALA34B, ALA77A, ALA77B, ARG173A, ARG173B, ARG307A, ARG307B, ASN11A, ASN11B, ASN159A, ASN159B, ASN161A, ASN161B, ASN229A, ASN229B, ASN251A, ASN251B, ASN279A, ASN279B, ASN285A, ASN285B, ASN28A, ASN28B, ASN327B, ASN3A, ASN3B, ASN54B, ASP116A, ASP116B, ASP118A, ASP118B, ASP215A, ASP215B, ASP290A, ASP290B, ASP2A, ASP2B, ASP303A, ASP303B, ASP8A, ASP8B, CB6.4026789.16839, CB8.90085-49.44170, CYS249A, CYS249B, CYS282A, CYS282B, CYS50B, GLN148A, GLN148B, GLN273A, GLN273B, GLU0A, GLU0A5, GLU0B, GLU109A, GLU109B, GLU114A, GLU114B, GLU147A, GLU147B, GLU158A, GLU158B, GLU171A, GLU171B, GLU172A, GLU172B, GLU17A, GLU17B, GLU270B, GLU276A, GLU276B, GLU278A, GLU278B, GLU48A, GLU51A, GLU51B, GLU5A, GLU5B, GLY109A, GLY109B, GLY119A, GLY119B, GLY163A, GLY163B, GLY168A, GLY168B, GLY169A, GLY169B, GLY16A, GLY16B, GLY250A, GLY250B, GLY302A, GLY302B, GLY78A, GLY78B, GLY92A, GLY92B, HIS32A, HIS32B, ILE107A, ILE107B, ILE146A, ILE146B, ILE153A, ILE153B, ILE167A, ILE167B, ILE170A, ILE170B, ILE221A, ILE221B, ILE279A, ILE279B, ILE286A, ILE286B, ILE289A, ILE289B, ILE80A, ILE80B, ILE91A, ILE91B, LEU123A, LEU123B, LEU13A, LEU13B, LEU140A, LEU140B, LEU155A, LEU155B, LEU165A, LEU165B, LEU243A, LEU243B, LEU244A, LEU244B, LEU275A, LEU275B, LEU278A, LEU278B, LEU281A, LEU281B, LEU284A, LEU284B, LEU291A, LEU291B, LEU30A, LEU30B, LEU328B, LEU6A, LEU6B, LEU73A, LEU73B, LEU94A, LEU94B, LEU9A, LEU9B, LYS145A, LYS145B, LYS160A, LYS160B, LYS162A, LYS162B, LYS19A, LYS272A, LYS272B, LYS53A, LYS53B, LYS76A, LYS76B, LYS7A, LYS7B, LYS93A, LYS93B, MET104A, MET104B, MET283A, MET283B, MET306A, MET306B, PHE109A, PHE109B, PHE111A, PHE111B, PHE121A, PHE121B, PHE15A, PHE15B, PHE174A, PHE174B, PHE1A, PHE1B, PHE228A, PHE228B, PHE242B, PHE279A, PHE279B, PHE27A, PHE27B, PHE29A, PHE29B, PHE31A, PHE31B, PRO110A, PRO110B, PRO156A, PRO156B, PRO157A, PRO157B, PRO224A, PRO271A, PRO271B, PRO277A, PRO277B, PRO288A, PRO288B, PRO304A, PRO304B, PRO41A, PRO41B, SER113A, SER113B, SER115A, SER115B, SER14A, SER14B, SER152A, SER152B, SER216A, SER216B, SER219A, SER219B, SER243A, SER243B, SER279A, SER279B, SER35A, SER35B, SER49A, SER49B, SER52A, SER52B, SER75A, SER75B, SER95A, SER95B, THR166A, THR166B, THR218A, THR218B, THR222A, THR222B, THR225A, THR225B, THR247A, THR247B, THR248A, THR248B, THR253B, THR79B, THR90A, THR90B, TRP39A, TRP39B, TYR112A, TYR112B, TYR136A, TYR136B, TYR151A, TYR151B, TYR154A, TYR154B, TYR164A, TYR164B, TYR245A, TYR245B, TYR274A, TYR274B, VAL108A, VAL108B, VAL117A, VAL117B, VAL120A, VAL120B, VAL12A, VAL12B, VAL150A, VAL150B, VAL220A, VAL220B, VAL223A, VAL232A, VAL232B, VAL246A, VAL246B, VAL287A, VAL287B, VAL300A, VAL300B, VAL40A, VAL40B, VAL4A, VAL4B
• A-C: ASP57A, ASP57C, CYS50A, CYS50C, GLU48A, GLU48C, GLU51A, GLU51C, HIS55A, HIS55C, ILE43A, ILE43C, LYS53A, LYS53C, LYS60A, LYS60C, SER113A, SER47A, SER47C, SER52A, SER52C, SER59A, SER59C, THR46C
• A-D: ALA77A, ARG173D, ASN161D, ASN327D, ASP176D, GLU106A, GLU109A, GLU158D, GLU172D, GLU48A, GLU51A, GLY109A, LEU328D, LYS160D, LYS326D, LYS76A, PRO110A, PRO157D, SER47A, THR46A, VAL108A
• B-C: ALA77C, ARG173B, ASN327B, ASP176B, GLU106C, GLU109C, GLU158B, GLU172B, GLU48C, GLU51C, GLY109C, LEU328B, LYS160B, LYS326B, LYS76C, PRO110C, SER47C, THR46C, VAL108C
• B-D: ALA323B, ALA323D, ARG173B, ARG173D, ARG261B, ARG261D, ASN180B, ASN180D, ASN203B, ASN203D, ASN251B, ASN251D, ASN264B, ASN264D, ASP176B, ASP176D, ASP195B, ASP195D, CYS249B, CYS249D, GLN273B, GLN273D, GLU171B, GLU172B, GLU172D, GLU259B, GLU259D, GLU270B, GLU270D, GLY177B, GLY177D, GLY201B, GLY201D, GLY250B, GLY250D, HIS198B, HIS198D, ILE170B, ILE170D, LEU179B, LEU179D, LEU194B, LEU194D, LEU255B, LEU255D, LEU258B, LEU258D, LEU269B, LEU269D, LEU275D, LEU324B, LEU324D, LYS208B, LYS208D, LYS254B, LYS254D, LYS265B, LYS265D, LYS272B, LYS272D, LYS308B, LYS308D, LYS326B, LYS326D, PHE175B, PHE175D, PHE199B, PHE199D, PHE238B, PRO178B, PRO178D, PRO256B, PRO256D, PRO263B, PRO263D, PRO271B, PRO271D, SER206B, SER206D, SER262B, SER262D, THR253B, THR253D, THR257B, THR257D, THR268B, THR268D, TYR181B, TYR181D, TYR260B, TYR260D, TYR267B, TYR267D, TYR274B, TYR274D, TYR309B, TYR309D, VAL205B, VAL205D, VAL240B, VAL266B, VAL266D
• C-D: ALA10C, ALA10D, ALA18C, ALA18D, ALA217C, ALA217D, ALA280C, ALA280D, ALA34C, ALA34D, ALA77C, ALA77D, ARG173C, ARG173D, ARG307C, ARG307D, ASN11C, ASN11D, ASN159C, ASN159D, ASN161C, ASN161D, ASN229C, ASN229D, ASN251C, ASN251D, ASN279C, ASN279D, ASN285C, ASN285D, ASN28C, ASN28D, ASN327D, ASN3C, ASN3D, ASN54C, ASN54D, ASP116C, ASP116D, ASP118C, ASP118D, ASP215C, ASP215D, ASP290C, ASP290D, ASP2C, ASP2D, ASP303C, ASP303D, ASP8C, ASP8D, CYS249C, CYS249D, CYS282C, CYS282D, CYS50C, GLN148C, GLN148D, GLN273C, GLN273D, GLU0C, GLU0D, GLU109C, GLU109D, GLU114C, GLU114D, GLU147C, GLU147D, GLU158C, GLU158D, GLU171C, GLU171D, GLU172C, GLU172D, GLU17C, GLU17D, GLU270C, GLU270D, GLU276C, GLU276D, GLU278C, GLU278D, GLU51C, GLU5C, GLU5D, GLY109C, GLY109D, GLY119C, GLY119D, GLY163C, GLY163D, GLY168C, GLY168D, GLY169C, GLY169D, GLY16C, GLY16D, GLY250C, GLY250D, GLY302C, GLY302D, GLY78C, GLY78D, GLY92C, GLY92D, HIS32C, HIS32D, ILE107C, ILE107D, ILE146C, ILE146D, ILE153C, ILE153D, ILE167C, ILE167D, ILE170C, ILE170D, ILE221C, ILE221D, ILE279C, ILE279D, ILE286C, ILE286D, ILE289C, ILE289D, ILE80C, ILE80D, ILE91C, ILE91D, LEU123C, LEU123D, LEU13C, LEU13D, LEU140C, LEU140D, LEU155C, LEU155D, LEU165C, LEU165D, LEU243C, LEU243D, LEU244C, LEU244D, LEU275C, LEU275D, LEU278C, LEU278D, LEU281C, LEU281D, LEU284C, LEU284D, LEU291C, LEU291D, LEU30C, LEU30D, LEU328C, LEU6C, LEU6D, LEU73C, LEU73D, LEU94C, LEU94D, LEU9C, LEU9D, LYS145C, LYS145D, LYS160C, LYS160D, LYS162C, LYS162D, LYS26C, LYS26D, LYS272C, LYS272D, LYS53C, LYS53D, LYS76C, LYS76D, LYS7C, LYS7D, LYS93C, LYS93D, MET104C, MET104D, MET283C, MET283D, MET306C, MET306D, PHE109C, PHE109D, PHE111C, PHE111D, PHE121C, PHE121D, PHE15C, PHE15D, PHE174C, PHE174D, PHE1C, PHE1D, PHE228C, PHE228D, PHE242D, PHE279C, PHE279D, PHE27C, PHE27D, PHE29C, PHE29D, PHE31C, PHE31D, PRO110C, PRO110D, PRO156C, PRO156D, PRO157C, PRO157D, PRO224C, PRO271C, PRO271D, PRO277C, PRO277D, PRO288C, PRO288D, PRO304C, PRO41C, PRO41D, SER113C, SER113D, SER115C, SER115D, SER14C, SER14D, SER152C, SER152D, SER216C, SER216D, SER219C, SER219D, SER243C, SER243D, SER279C, SER279D, SER35C, SER35D, SER49C, SER49D, SER52C, SER52D, SER75C, SER75D, SER95C, SER95D, THR166C, THR166D, THR218C, THR218D, THR222C, THR222D, THR225C, THR225D, THR247C, THR247D, THR248C, THR248D, THR253C, THR253D, THR90C, THR90D, TRP39C, TRP39D, TYR112C, TYR112D, TYR136C, TYR136D, TYR151C, TYR151D, TYR154C, TYR154D, TYR164C, TYR164D, TYR245C, TYR245D, TYR274C, TYR274D, VAL108C, VAL108D, VAL117C, VAL117D, VAL120C, VAL120D, VAL12C, VAL12D, VAL150C, VAL150D, VAL220C, VAL220D, VAL223C, VAL232C, VAL232D, VAL246C, VAL246D, VAL287C, VAL287D, VAL300C, VAL300D, VAL40C, VAL40D, VAL4C, VAL4D