3ZS0

human myeloperoxidase inactivated by tx2

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 375
  • Norm. En. per Res.: -5.9376
• 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	-8.2629	-48.4261	-102.331	-159.0199	60	1	0	4533	2	18	13
A-C	-319.2382	-91.3923	-1831.86	-2242.4905	381	57	32	66751	23	116	92
A-D	0.0	0.0	-35.8303	-35.8303	42	1	1	2120	0	5	7
B-C	0.0	0.0	-34.0651	-34.0651	41	1	1	2100	0	4	8
B-D	-340.1024	-73.3449	-1813.16	-2226.6073	375	64	31	66389	21	115	92
C-D	-6.3307	0.0	642.8	636.4693	49	5	4	2695	0	8	2

Interface residues

• A-B: ALA35A, ALA35B, ARG17A, ARG17B, ARG18A, ARG18B, ARG27A, ARG27B, ARG31A, ARG31B, ARG53A, ARG53B, ASN16A, ASN16B, ASN54A, ASN54B, ASP39A, ASP39B, CYS14A, CYS14B, CYS1A, CYS1B, GLU36A, GLU36B, GLU38A, GLU38B, GLU3A, GLU3B, GLY40A, GLY40B, GLY55A, GLY55B, LEU22A, LEU22B, LEU33A, LEU33B, LYS52A, LYS52B, MET13A, MET13B, PHE41A, PHE41B, PRO20A, PRO20B, PRO34A, PRO34B, SER19A, SER19B, SER42A, SER42B, THR21A, THR21B, TYR37A, TYR37B, TYR45A, TYR45B, VAL30A, VAL30B, VAL51A, VAL51B
• A-C: ALA104A, ALA152C, ALA166C, ALA173C, ALA184C, ALA24A, ALA280C, ALA286C, ALA28A, ALA325C, ALA331C, ALA35A, ALA386C, ALA389C, ALA398C, ALA419C, ALA435C, ALA461C, ALA59A, ALA61A, ALA63A, ARG136C, ARG148C, ARG161C, ARG17A, ARG185C, ARG188C, ARG18A, ARG239C, ARG275C, ARG27A, ARG281C, ARG31A, ARG323C, ARG333C, ARG358C, ARG382C, ARG393C, ARG403C, ARG405C, ARG424C, ARG426C, ARG437C, ARG438C, ARG462C, ARG487C, ARG490C, ARG504C, ARG507C, ARG511C, ARG53A, ARG559C, ARG62A, ARG70A, ARG82A, ARG8A, ASN114C, ASN133C, ASN157C, ASN15A, ASN162C, ASN165C, ASN16A, ASN26A, ASN317C, ASN326C, ASN330C, ASN392C, ASN395C, ASN421C, ASN434C, ASN472C, ASN473C, ASN516C, ASN54A, ASN550C, ASN555C, ASN66A, ASP134C, ASP172C, ASP218C, ASP237C, ASP295C, ASP318C, ASP321C, ASP39A, ASP400C, ASP416C, ASP427C, ASP475C, ASP510C, ASP560C, ASP5A, ASP74A, ASP79A, ASP94A, ASP96A, ASP98A, CYS115C, CYS125C, CYS143C, CYS14A, CYS153C, CYS1A, CYS440C, CYS497C, GLN121C, GLN122C, GLN140C, GLN163C, GLN278C, GLN289C, GLN340C, GLN394C, GLN396C, GLN423C, GLN467C, GLN4A, GLN502C, GLN75A, GLN80A, GLN88A, GLN91A, GLU102A, GLU116C, GLU180C, GLU181C, GLU242C, GLU245C, GLU274C, GLU279C, GLU36A, GLU38A, GLU3A, GLU401C, GLU404C, GLU466C, GLU577C, GLU67A, GLU81A, GLY12A, GLY155C, GLY178C, GLY236C, GLY23A, GLY285C, GLY302C, GLY335C, GLY383C, GLY40A, GLY414C, GLY429C, GLY432C, GLY469C, GLY46A, GLY479C, GLY489C, GLY500C, GLY509C, GLY50A, GLY518C, GLY55A, GLY90A, HIS217C, HIS250C, HIS336C, HIS428C, HIS95A, ILE10A, ILE130C, ILE137C, ILE144C, ILE158C, ILE160C, ILE164C, ILE283C, ILE290C, ILE291C, ILE324C, ILE339C, ILE380C, ILE397C, ILE402C, ILE413C, ILE474C, ILE476C, ILE498C, ILE499C, ILE531C, ILE536C, ILE537C, ILE551C, ILE68A, LEU128C, LEU167C, LEU183C, LEU187C, LEU197C, LEU22A, LEU246C, LEU252C, LEU253C, LEU276C, LEU297C, LEU299C, LEU301C, LEU338C, LEU33A, LEU361C, LEU381C, LEU384C, LEU391C, LEU406C, LEU415C, LEU417C, LEU420C, LEU430C, LEU43A, LEU460C, LEU464C, LEU485C, LEU494C, LEU506C, LEU533C, LEU60A, LEU76A, LEU84A, LEU92A, LEU93A, LEU97A, LYS129C, LYS138C, LYS282C, LYS390C, LYS459C, LYS463C, LYS486C, LYS488C, LYS505C, LYS52A, LYS6A, MET13A, MET175C, MET243C, MET249C, MET287C, MET343C, MET385C, MET422C, MET465C, MET478C, MET553C, MET85A, MET87A, PHE126C, PHE146C, PHE147C, PHE170C, PHE29A, PHE328C, PHE332C, PHE342C, PHE344C, PHE365C, PHE407C, PHE41A, PHE439C, PHE503C, PHE512C, PHE520C, PHE552C, PHE561C, PHE56A, PHE71A, PHE86A, PHE99A, PRO101A, PRO103A, PRO123C, PRO124C, PRO127C, PRO131C, PRO132C, PRO135C, PRO151C, PRO154C, PRO182C, PRO20A, PRO244C, PRO298C, PRO2A, PRO303C, PRO322C, PRO341C, PRO34A, PRO388C, PRO418C, PRO431C, PRO44A, PRO471C, PRO49A, PRO534C, PRO57A, PRO72A, PRO78A, SER149C, SER156C, SER169C, SER174C, SER179C, SER19A, SER240C, SER241C, SER248C, SER25A, SER319C, SER425C, SER42A, SER482C, SER547C, SER554C, SER556C, SER65A, SER83A, THR100A, THR11A, THR159C, THR168C, THR21A, THR238C, THR247C, THR251C, THR292C, THR329C, THR337C, THR387C, THR470C, THR48A, THR501C, THR73A, THR77A, THR9A, TRP271C, TRP32A, TRP436C, TRP477C, TRP47A, TRP513C, TRP514C, TRP575C, TRP89A, TYR177C, TYR277C, TYR293C, TYR296C, TYR316C, TYR334C, TYR37A, TYR433C, TYR45A, TYR468C, TYR7A, VAL113C, VAL120C, VAL171C, VAL176C, VAL284C, VAL288C, VAL300C, VAL30A, VAL320C, VAL327C, VAL399C, VAL481C, VAL491C, VAL519C, VAL51A, VAL546C, VAL58A, VAL64A, VAL69A
• A-D: ALA24A, ALA28A, ALA35A, ALA435D, ARG161D, ARG18A, ARG27A, ARG31A, ARG323D, ARG438D, ASN157D, ASN26A, ASN434D, ASN472D, ASN473D, ASN54A, ASP318D, ASP321D, GLN444D, GLU36A, GLY23A, GLY429D, GLY432D, ILE158D, ILE160D, LEU22A, LEU33A, PHE29A, PRO101A, PRO20A, PRO322D, PRO34A, PRO431D, SER156D, SER19A, SER25A, SER319D, THR159D, THR21A, TRP436D, VAL30A, VAL320D
• B-C: ALA24B, ALA28B, ALA35B, ALA435C, ARG161C, ARG18B, ARG27B, ARG31B, ARG323C, ARG438C, ASN157C, ASN26B, ASN434C, ASN472C, ASN473C, ASN54B, ASP318C, ASP321C, GLN444C, GLU36B, GLY23B, GLY432C, ILE158C, ILE160C, LEU22B, LEU33B, PHE29B, PRO101B, PRO20B, PRO322C, PRO34B, PRO431C, SER156C, SER19B, SER25B, SER319C, THR159C, THR21B, TRP436C, VAL30B, VAL320C
• B-D: ALA104B, ALA152D, ALA166D, ALA173D, ALA184D, ALA24B, ALA280D, ALA286D, ALA28B, ALA325D, ALA331D, ALA35B, ALA386D, ALA389D, ALA398D, ALA419D, ALA435D, ALA461D, ALA59B, ALA61B, ALA63B, ARG136D, ARG148D, ARG161D, ARG17B, ARG185D, ARG188D, ARG18B, ARG239D, ARG275D, ARG27B, ARG281D, ARG31B, ARG323D, ARG333D, ARG358D, ARG382D, ARG393D, ARG403D, ARG405D, ARG424D, ARG426D, ARG437D, ARG438D, ARG462D, ARG487D, ARG490D, ARG504D, ARG507D, ARG511D, ARG53B, ARG559D, ARG62B, ARG70B, ARG82B, ARG8B, ASN114D, ASN133D, ASN157D, ASN15B, ASN162D, ASN165D, ASN16B, ASN26B, ASN317D, ASN326D, ASN330D, ASN392D, ASN395D, ASN421D, ASN434D, ASN472D, ASN473D, ASN54B, ASN550D, ASN555D, ASN66B, ASP134D, ASP172D, ASP218D, ASP237D, ASP295D, ASP318D, ASP321D, ASP39B, ASP400D, ASP416D, ASP427D, ASP475D, ASP510D, ASP560D, ASP5B, ASP74B, ASP79B, ASP94B, ASP96B, ASP98B, CYS115D, CYS125D, CYS143D, CYS14B, CYS153D, CYS1B, CYS440D, CYS497D, GLN121D, GLN122D, GLN140D, GLN163D, GLN278D, GLN289D, GLN340D, GLN394D, GLN396D, GLN423D, GLN467D, GLN4B, GLN502D, GLN75B, GLN80B, GLN88B, GLN91B, GLU102B, GLU116D, GLU180D, GLU181D, GLU242D, GLU245D, GLU274D, GLU279D, GLU36B, GLU38B, GLU3B, GLU401D, GLU404D, GLU466D, GLU67B, GLU81B, GLY12B, GLY155D, GLY178D, GLY236D, GLY23B, GLY285D, GLY302D, GLY335D, GLY383D, GLY40B, GLY414D, GLY429D, GLY432D, GLY469D, GLY46B, GLY479D, GLY489D, GLY500D, GLY509D, GLY518D, GLY55B, GLY90B, HIS217D, HIS250D, HIS336D, HIS428D, HIS95B, ILE10B, ILE130D, ILE137D, ILE144D, ILE158D, ILE160D, ILE164D, ILE283D, ILE290D, ILE291D, ILE324D, ILE339D, ILE380D, ILE397D, ILE402D, ILE413D, ILE474D, ILE476D, ILE498D, ILE499D, ILE531D, ILE536D, ILE537D, ILE551D, ILE68B, LEU128D, LEU167D, LEU183D, LEU187D, LEU197D, LEU22B, LEU246D, LEU252D, LEU253D, LEU276D, LEU297D, LEU299D, LEU301D, LEU338D, LEU33B, LEU361D, LEU381D, LEU384D, LEU391D, LEU406D, LEU415D, LEU417D, LEU420D, LEU430D, LEU43B, LEU455D, LEU460D, LEU464D, LEU485D, LEU494D, LEU506D, LEU533D, LEU60B, LEU76B, LEU84B, LEU92B, LEU93B, LEU97B, LYS129D, LYS282D, LYS390D, LYS459D, LYS463D, LYS486D, LYS488D, LYS505D, LYS52B, LYS6B, MET13B, MET175D, MET243D, MET249D, MET287D, MET343D, MET385D, MET422D, MET465D, MET478D, MET553D, MET85B, MET87B, PHE126D, PHE146D, PHE147D, PHE170D, PHE29B, PHE328D, PHE332D, PHE342D, PHE344D, PHE365D, PHE407D, PHE41B, PHE439D, PHE503D, PHE512D, PHE520D, PHE552D, PHE561D, PHE56B, PHE71B, PHE86B, PHE99B, PRO101B, PRO103B, PRO123D, PRO124D, PRO127D, PRO131D, PRO132D, PRO135D, PRO151D, PRO182D, PRO20B, PRO244D, PRO298D, PRO2B, PRO303D, PRO322D, PRO341D, PRO34B, PRO388D, PRO418D, PRO431D, PRO44B, PRO471D, PRO49B, PRO534D, PRO57B, PRO72B, PRO78B, SER149D, SER156D, SER169D, SER174D, SER179D, SER19B, SER240D, SER241D, SER248D, SER25B, SER319D, SER425D, SER42B, SER482D, SER547D, SER554D, SER556D, SER65B, SER83B, THR100B, THR11B, THR159D, THR168D, THR21B, THR238D, THR247D, THR251D, THR292D, THR329D, THR337D, THR387D, THR470D, THR48B, THR501D, THR73B, THR77B, THR9B, TRP271D, TRP32B, TRP436D, TRP477D, TRP47B, TRP513D, TRP514D, TRP575D, TRP89B, TYR177D, TYR277D, TYR293D, TYR296D, TYR316D, TYR334D, TYR37B, TYR433D, TYR45B, TYR468D, TYR7B, VAL120D, VAL171D, VAL176D, VAL284D, VAL288D, VAL300D, VAL30B, VAL320D, VAL327D, VAL399D, VAL481D, VAL491D, VAL519D, VAL546D, VAL58B, VAL64B, VAL69B
• C-D: ALA152C, ALA152D, ALA435C, ALA435D, ARG323C, ARG323D, ARG438C, ARG438D, ASN157C, ASN157D, ASN162C, ASN162D, ASN165C, ASN165D, ASN317C, ASN317D, ASN434C, ASN434D, ASN472C, ASN472D, ASP318C, ASP318D, CYS153C, CYS153D, GLN163C, GLN163D, GLN444C, GLN444D, ILE158C, ILE158D, ILE160C, ILE160D, ILE164C, ILE164D, PHE439C, PHE439D, PRO151C, PRO151D, PRO154C, PRO154D, PRO431C, SER156C, SER156D, SER319C, SER319D, THR159C, THR159D, VAL320C, VAL320D