2AAF

structure of h278a arginine deiminase with l-arginine forming a s- alkylthiouronium reaction intermediate

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 98
  • Norm. En. per Res.: -2.7787
• 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	-37.2181	-9.5676	-209.086	-255.8718	99	15	0	8414	3	41	49
A-C	0.0	0.0	-0.0043	-0.0043	2	0	0	2	0	2	1
A-D	-23.7442	-28.3486	-406.577	-458.6698	187	16	8	16442	3	48	57
B-C	-34.2102	-25.0846	-414.488	-473.7828	188	26	10	17220	5	50	59
C-D	-33.3757	-28.3418	-210.593	-272.3104	98	16	0	8381	3	42	46

Interface residues

• A-B: ALA349B, ALA394A, ALA394B, ALA51A, ALA51B, ARG145A, ARG274A, ARG274B, ARG31A, ARG31B, ARG352A, ARG352B, ARG374A, ARG374B, ARG399A, ARG399B, ARG401A, ARG401B, ARG53A, ARG53B, ASN36A, ASN36B, ASN375A, ASN375B, ASN49A, ASN49B, ASP130A, ASP130B, ASP356A, ASP356B, ASP357A, ASP357B, ASP373A, ASP373B, ASP43A, ASP43B, ASP44A, ASP44B, ASP54A, ASP54B, GLN30A, GLN30B, GLN354A, GLN354B, GLN50A, GLN50B, GLU353A, GLU353B, GLU396A, GLU396B, GLY26B, GLY344A, GLY344B, GLY398A, GLY398B, GLY400A, GLY400B, HIS29A, HIS29B, ILE392A, ILE392B, ILE46A, ILE46B, LEU27A, LEU27B, LEU32A, LEU32B, LEU397A, LEU397B, LYS52A, LYS52B, PHE294A, PHE294B, PRO34A, PRO34B, SER35A, SER35B, SER393A, SER393B, SER395A, SER395B, THR33A, THR33B, THR376A, THR376B, THR391A, THR391B, TRP355A, TRP355B, TRP47A, TRP47B, TYR372A, TYR372B, TYR377A, TYR377B, VAL45A, VAL45B, VAL48A, VAL48B
• A-C: GLU296C, LYS272A
• A-D: ALA129A, ALA129D, ALA138A, ALA138D, ALA184A, ALA248A, ALA248D, ALA253A, ALA253D, ALA268A, ALA268D, ALA275A, ALA96A, ALA96D, ARG145A, ARG145D, ARG186A, ARG186D, ARG246A, ARG246D, ARG274A, ARG274D, ARG319A, ARG319D, ARG320A, ARG320D, ASN139A, ASN317A, ASN317D, ASN36A, ASP215A, ASP215D, ASP217A, ASP217D, ASP38A, ASP97A, ASP97D, GLN187A, GLN187D, GLN247A, GLN247D, GLN251A, GLN251D, GLN254A, GLN254D, GLU106A, GLU106D, GLU136A, GLU136D, GLU146A, GLU146D, GLU242A, GLU242D, GLU300A, GLU300D, GLU321A, GLU321D, GLU322A, GLU322D, GLU39A, GLY100A, GLY100D, GLY102A, GLY102D, GLY137A, GLY137D, GLY149A, GLY149D, GLY219A, GLY219D, GLY239D, GLY241A, GLY241D, GLY250A, GLY250D, GLY269A, GLY269D, GLY315A, GLY315D, HIS150A, HIS150D, HIS218A, HIS218D, ILE140A, ILE140D, ILE249A, ILE249D, ILE301A, ILE301D, ILE318A, ILE318D, LEU101A, LEU101D, LEU103A, LEU103D, LEU107A, LEU141A, LEU141D, LEU148A, LEU148D, LEU154A, LEU154D, LEU155A, LEU155D, LEU270A, LEU270D, LEU306A, LEU306D, LEU40A, LYS216A, LYS216D, LYS272A, LYS272D, MET143A, MET143D, MET240A, MET240D, MET316A, MET316D, PHE153A, PHE153D, PHE257D, PHE304A, PHE304D, PRO156A, PRO156D, PRO179A, PRO179D, PRO183A, PRO183D, PRO214A, PRO271A, PRO271D, PRO303A, PRO303D, PRO313A, PRO313D, SER105A, SER105D, SER135A, SER151A, SER151D, SER152A, SER152D, SER220A, SER220D, SER221A, SER221D, SER244A, SER244D, SER245A, SER245D, SER255A, SER255D, SER273A, SER273D, SER312A, SER312D, SER35A, SER98A, SER98D, THR104A, THR104D, THR222A, THR222D, THR95A, THR95D, TRP182A, TRP182D, TYR144A, TYR144D, TYR147A, TYR147D, TYR181A, TYR181D, TYR211A, TYR211D, TYR314A, TYR314D, VAL252A, VAL252D, VAL267A, VAL267D, VAL302A, VAL302D, VAL99A, VAL99D
• B-C: ALA129B, ALA129C, ALA138C, ALA184B, ALA184C, ALA248B, ALA248C, ALA253B, ALA253C, ALA268B, ALA268C, ALA275B, ALA275C, ALA96B, ALA96C, ARG145B, ARG145C, ARG186B, ARG186C, ARG246B, ARG246C, ARG274B, ARG274C, ARG319B, ARG319C, ARG320B, ARG320C, ASN139C, ASN317B, ASN317C, ASN36B, ASN36C, ASP215B, ASP215C, ASP217B, ASP217C, ASP309B, ASP97B, ASP97C, GLN187B, GLN187C, GLN247B, GLN247C, GLN251B, GLN251C, GLN254B, GLN254C, GLU106B, GLU106C, GLU136B, GLU136C, GLU146B, GLU146C, GLU242B, GLU242C, GLU300B, GLU300C, GLU321B, GLU322B, GLU322C, GLU39B, GLU39C, GLY100B, GLY100C, GLY102B, GLY102C, GLY137B, GLY137C, GLY149B, GLY149C, GLY219B, GLY219C, GLY239B, GLY241B, GLY241C, GLY250B, GLY250C, GLY269B, GLY269C, GLY315B, GLY315C, HIS150B, HIS150C, HIS218B, HIS218C, ILE140B, ILE140C, ILE249B, ILE249C, ILE301B, ILE301C, ILE318B, ILE318C, LEU101B, LEU101C, LEU103B, LEU103C, LEU141B, LEU141C, LEU148B, LEU148C, LEU154B, LEU154C, LEU155B, LEU155C, LEU270B, LEU270C, LEU306B, LEU306C, LYS142C, LYS216B, LYS216C, LYS272B, LYS272C, MET143B, MET143C, MET240B, MET240C, MET316B, MET316C, PHE153B, PHE153C, PHE304B, PHE304C, PRO156B, PRO156C, PRO179B, PRO179C, PRO183B, PRO183C, PRO271B, PRO271C, PRO303B, PRO303C, PRO313B, PRO313C, SER105B, SER105C, SER135C, SER151B, SER151C, SER152B, SER152C, SER220B, SER220C, SER221B, SER221C, SER244B, SER244C, SER245B, SER245C, SER255B, SER255C, SER273B, SER273C, SER311C, SER312B, SER312C, SER35B, SER35C, SER98B, SER98C, THR104B, THR104C, THR222B, THR222C, THR95B, THR95C, TRP182B, TRP182C, TYR144B, TYR144C, TYR147B, TYR147C, TYR181B, TYR181C, TYR211B, TYR211C, TYR314B, TYR314C, VAL252B, VAL252C, VAL267B, VAL267C, VAL302B, VAL302C, VAL99B, VAL99C
• C-D: ALA394C, ALA394D, ALA51C, ALA51D, ARG274C, ARG31C, ARG31D, ARG352C, ARG352D, ARG374C, ARG374D, ARG399C, ARG399D, ARG401C, ARG401D, ARG53C, ARG53D, ASN36C, ASN36D, ASN375C, ASN375D, ASN379C, ASN49C, ASN49D, ASP130C, ASP131C, ASP356C, ASP356D, ASP357C, ASP357D, ASP373C, ASP373D, ASP43C, ASP43D, ASP44C, ASP44D, GLN30C, GLN30D, GLN354C, GLN354D, GLN50C, GLN50D, GLU296C, GLU296D, GLU351C, GLU353C, GLU353D, GLU396C, GLU396D, GLY26C, GLY26D, GLY344C, GLY344D, GLY398C, GLY398D, GLY400C, GLY400D, HIS29C, HIS29D, ILE392C, ILE392D, ILE46C, ILE46D, LEU27C, LEU27D, LEU32C, LEU32D, LYS52C, LYS52D, MET277C, MET277D, PHE294C, PHE294D, PRO34C, PRO34D, SER35C, SER35D, SER393C, SER393D, SER395C, SER395D, THR33C, THR33D, THR376C, THR376D, THR391C, THR391D, TRP355C, TRP355D, TRP47C, TRP47D, TYR372C, TYR372D, TYR377D, VAL45C, VAL45D, VAL48C, VAL48D