3FNM

crystal structure of acivicin-inhibited gamma-glutamyltranspeptidase reveals critical roles for its c-terminus in autoprocessing and catalysis

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 443
  • Norm. En. per Res.: -5.9693
• 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	-502.2223	-85.408	-2056.76	-2644.3903	443	70	69	75040	9	79	82
A-C	0.0	0.0	-4.8523	-4.8523	8	0	0	294	0	4	2
A-D	-13.9892	-2.2044	-29.7094	-45.903	23	1	3	1336	0	5	4
B-C	-10.49	-4.0428	-30.6268	-45.1597	24	1	3	1398	0	5	3
B-D	0.0	-1.3963	-90.7905	-92.1868	56	0	0	3217	0	16	6
C-D	-494.9314	-86.0448	-2039.79	-2620.7662	442	90	71	74251	9	77	83

Interface residues

• A-B: ALA106A, ALA110A, ALA133A, ALA134A, ALA141A, ALA166A, ALA177A, ALA183A, ALA217A, ALA237A, ALA299A, ALA303A, ALA308A, ALA315A, ALA316A, ALA318A, ALA322A, ALA324A, ALA333A, ALA386B, ALA392B, ALA401B, ALA406B, ALA407B, ALA40A, ALA412B, ALA440B, ALA442B, ALA445B, ALA47A, ALA497B, ALA500B, ALA545B, ALA61A, ALA64A, ALA65A, ALA67A, ALA71A, ALA73A, ALA78A, ALA79A, ALA88A, ALA93A, ALA99A, ARG103A, ARG175A, ARG184A, ARG186A, ARG264A, ARG272A, ARG320A, ARG326A, ARG388B, ARG448B, ARG475B, ARG502B, ARG513B, ARG564B, ASN113A, ASN121A, ASN247A, ASN260A, ASN294A, ASN311A, ASN34A, ASN391B, ASN400B, ASN417B, ASN418B, ASN429B, ASN431B, ASN441B, ASN446B, ASN461B, ASN462B, ASN486B, ASN491B, ASN493B, ASN526B, ASN544B, ASN60A, ASN81A, ASN94A, ASN97A, ASP101A, ASP117A, ASP129A, ASP215A, ASP243A, ASP255A, ASP300A, ASP325A, ASP332A, ASP334A, ASP359A, ASP387B, ASP410B, ASP421B, ASP422B, ASP439B, ASP489B, ASP510B, ASP522B, ASP525B, ASP542B, ASP562B, ASP63A, GLN119A, GLN174A, GLN176A, GLN213A, GLN222A, GLN235A, GLN291A, GLN321A, GLN357A, GLN366A, GLN482B, GLN506B, GLN52A, GLN533B, GLN547B, GLU104A, GLU128A, GLU178A, GLU182A, GLU185A, GLU238A, GLU241A, GLU254A, GLU297A, GLU317A, GLU419B, GLU444B, GLU496B, GLU511B, GLU515B, GLU566B, GLU56A, GLU57A, GLU96A, GLY120A, GLY130A, GLY135A, GLY138A, GLY142A, GLY151A, GLY249A, GLY269A, GLY273A, GLY285A, GLY286A, GLY305A, GLY307A, GLY331A, GLY38A, GLY390B, GLY404B, GLY411B, GLY413B, GLY428B, GLY434B, GLY437B, GLY438B, GLY469B, GLY473B, GLY518B, GLY51A, GLY531B, GLY541B, GLY554B, GLY559B, GLY58A, GLY59A, GLY69A, GLY80A, GLY83A, GLY84A, GLY85A, GLY86A, GLY95A, HIS288A, HIS313A, HIS382B, HIS44A, HIS504B, HIS76A, HIS91A, ILE172A, ILE223A, ILE240A, ILE250A, ILE251A, ILE276A, ILE277A, ILE290A, ILE292A, ILE312A, ILE314A, ILE32A, ILE356A, ILE367A, ILE399B, ILE409B, ILE425B, ILE443B, ILE457B, ILE476B, ILE477B, ILE484B, ILE488B, ILE494B, ILE514B, ILE534B, ILE546B, ILE62A, ILE68A, ILE82A, ILE90A, LEU100A, LEU108A, LEU116A, LEU126A, LEU132A, LEU180A, LEU188A, LEU216A, LEU220A, LEU239A, LEU256A, LEU289A, LEU293A, LEU301A, LEU304A, LEU39A, LEU415B, LEU416B, LEU41A, LEU432B, LEU435B, LEU450B, LEU459B, LEU466B, LEU481B, LEU508B, LEU512B, LEU527B, LEU549B, LEU55A, LEU72A, LEU92A, LYS105A, LYS109A, LYS112A, LYS125A, LYS153A, LYS181A, LYS189A, LYS194A, LYS195A, LYS214A, LYS218A, LYS242A, LYS245A, LYS246A, LYS262A, LYS275A, LYS310A, LYS33A, LYS368A, LYS36A, LYS426B, LYS447B, LYS460B, LYS463B, LYS524B, LYS529B, LYS551B, LYS553B, LYS565B, MET114A, MET143A, MET146A, MET244A, MET279A, MET296A, MET319A, MET330A, MET420B, MET453B, MET492B, MET505B, MET519B, MET530B, MET540B, PHE102A, PHE115A, PHE187A, PHE197A, PHE211A, PHE231A, PHE335A, PHE414B, PHE423B, PHE465B, PHE503B, PHE557B, PHE567B, PHE70A, PHE87A, PRO107A, PRO124A, PRO137A, PRO266A, PRO281A, PRO282A, PRO31A, PRO339A, PRO358A, PRO363A, PRO369A, PRO427B, PRO430B, PRO449B, PRO455B, PRO45A, PRO471B, PRO501B, PRO509B, PRO520B, PRO538B, PRO77A, SER127A, SER173A, SER191A, SER192A, SER193A, SER258A, SER270A, SER278A, SER280A, SER283A, SER284A, SER302A, SER309A, SER327A, SER337A, SER364A, SER365A, SER384B, SER394B, SER402B, SER405B, SER408B, SER424B, SER42A, SER43A, SER451B, SER452B, SER454B, SER470B, SER474B, SER485B, SER48A, SER495B, SER499B, SER555B, SER560B, THR111A, THR139A, THR152A, THR179A, THR219A, THR287A, THR35A, THR360A, THR362A, THR380B, THR381B, THR396B, THR398B, THR456B, THR478B, THR479B, THR528B, THR561B, TRP263A, TRP389B, TRP507B, TYR131A, TYR150A, TYR170A, TYR190A, TYR196A, TYR259A, TYR271A, TYR274A, TYR306A, TYR323A, TYR329A, TYR383B, TYR397B, TYR403B, TYR433B, TYR490B, TYR532B, TYR558B, VAL122A, VAL123A, VAL136A, VAL140A, VAL236A, VAL261A, VAL267A, VAL268A, VAL328A, VAL336A, VAL338A, VAL361A, VAL37A, VAL385B, VAL393B, VAL395B, VAL436B, VAL458B, VAL464B, VAL467B, VAL468B, VAL480B, VAL483B, VAL487B, VAL498B, VAL523B, VAL539B, VAL543B, VAL548B, VAL54A, VAL556B, VAL66A, VAL74A, VAL75A, VAL89A, VAL98A
• A-C: GLN174A, GLN174C, GLU207A, GLU207C, LYS33A, LYS33C, PRO31A, THR35A
• A-D: ALA303A, ALA308A, ALA521D, ASN311A, ASP522D, ASP525D, GLN174A, GLY305A, GLY307A, GLY518D, ILE312A, LEU304A, LYS310A, LYS516D, LYS524D, MET519D, PHE517D, PRO501D, PRO520D, SER309A, TYR306A, TYR558D, VAL523D
• B-C: ALA303C, ALA308C, ALA521B, ASN311C, ASP522B, ASP525B, GLN174C, GLY305C, GLY307C, GLY518B, ILE312C, LEU304C, LYS310C, LYS516B, LYS524B, MET519B, PHE517B, PRO501B, PRO520B, SER309C, TYR306C, TYR558B, VAL523B, VAL556B
• B-D: ALA497B, ALA497D, ALA500B, ALA500D, ALA521B, ALA521D, ASN486B, ASN486D, ASN491B, ASN491D, ASN493B, ASN493D, ASN526B, ASN526D, ASP489B, ASP489D, ASP522B, ASP522D, ASP525B, ASP525D, GLU496B, GLU496D, GLY518B, GLY518D, LEU527B, LEU527D, LYS516B, LYS516D, LYS524B, LYS524D, MET492B, MET492D, MET519B, MET519D, MET530B, MET530D, PHE517B, PHE517D, PRO501B, PRO501D, PRO520B, PRO520D, PRO563B, PRO563D, SER495B, SER495D, SER499B, SER499D, TYR490B, TYR490D, VAL487B, VAL487D, VAL523B, VAL523D, VAL539B, VAL539D
• C-D: ALA106C, ALA110C, ALA133C, ALA134C, ALA141C, ALA166C, ALA177C, ALA183C, ALA217C, ALA237C, ALA299C, ALA303C, ALA308C, ALA315C, ALA316C, ALA318C, ALA322C, ALA324C, ALA333C, ALA386D, ALA392D, ALA401D, ALA406D, ALA407D, ALA40C, ALA412D, ALA440D, ALA442D, ALA445D, ALA47C, ALA497D, ALA500D, ALA545D, ALA61C, ALA64C, ALA65C, ALA67C, ALA71C, ALA73C, ALA78C, ALA79C, ALA88C, ALA93C, ALA99C, ARG103C, ARG175C, ARG184C, ARG186C, ARG264C, ARG272C, ARG320C, ARG326C, ARG388D, ARG448D, ARG475D, ARG502D, ARG513D, ARG564D, ASN113C, ASN121C, ASN247C, ASN260C, ASN294C, ASN311C, ASN34C, ASN391D, ASN400D, ASN417D, ASN418D, ASN429D, ASN431D, ASN441D, ASN446D, ASN461D, ASN462D, ASN486D, ASN491D, ASN526D, ASN544D, ASN60C, ASN81C, ASN94C, ASN97C, ASP101C, ASP117C, ASP129C, ASP215C, ASP243C, ASP255C, ASP300C, ASP325C, ASP332C, ASP334C, ASP359C, ASP387D, ASP410D, ASP421D, ASP422D, ASP439D, ASP489D, ASP510D, ASP522D, ASP525D, ASP542D, ASP562D, ASP63C, GLN119C, GLN174C, GLN176C, GLN213C, GLN222C, GLN235C, GLN291C, GLN321C, GLN357C, GLN366C, GLN482D, GLN506D, GLN52C, GLN533D, GLN547D, GLU104C, GLU128C, GLU178C, GLU182C, GLU185C, GLU238C, GLU241C, GLU297C, GLU317C, GLU419D, GLU444D, GLU496D, GLU511D, GLU515D, GLU566D, GLU56C, GLU57C, GLU96C, GLY120C, GLY130C, GLY135C, GLY138C, GLY142C, GLY151C, GLY249C, GLY269C, GLY273C, GLY285C, GLY286C, GLY305C, GLY307C, GLY331C, GLY38C, GLY390D, GLY404D, GLY411D, GLY413D, GLY428D, GLY434D, GLY437D, GLY438D, GLY469D, GLY472D, GLY473D, GLY518D, GLY51C, GLY531D, GLY554D, GLY559D, GLY58C, GLY59C, GLY69C, GLY80C, GLY83C, GLY84C, GLY85C, GLY86C, GLY95C, HIS288C, HIS313C, HIS382D, HIS44C, HIS504D, HIS76C, HIS91C, ILE172C, ILE223C, ILE240C, ILE250C, ILE251C, ILE276C, ILE277C, ILE290C, ILE292C, ILE312C, ILE314C, ILE32C, ILE356C, ILE367C, ILE399D, ILE409D, ILE425D, ILE443D, ILE457D, ILE476D, ILE477D, ILE484D, ILE488D, ILE494D, ILE514D, ILE534D, ILE546D, ILE62C, ILE68C, ILE82C, ILE90C, LEU100C, LEU108C, LEU116C, LEU126C, LEU132C, LEU180C, LEU188C, LEU216C, LEU220C, LEU239C, LEU256C, LEU289C, LEU293C, LEU301C, LEU304C, LEU39C, LEU415D, LEU416D, LEU41C, LEU432D, LEU435D, LEU450D, LEU459D, LEU466D, LEU481D, LEU508D, LEU512D, LEU527D, LEU549D, LEU55C, LEU72C, LEU92C, LYS105C, LYS109C, LYS112C, LYS125C, LYS153C, LYS181C, LYS189C, LYS194C, LYS195C, LYS214C, LYS218C, LYS242C, LYS245C, LYS246C, LYS262C, LYS275C, LYS310C, LYS33C, LYS368C, LYS36C, LYS426D, LYS447D, LYS460D, LYS463D, LYS524D, LYS529D, LYS551D, LYS553D, LYS565D, MET114C, MET143C, MET146C, MET244C, MET279C, MET296C, MET319C, MET330C, MET420D, MET453D, MET492D, MET505D, MET519D, MET530D, MET540D, PHE102C, PHE115C, PHE187C, PHE197C, PHE211C, PHE231C, PHE335C, PHE414D, PHE423D, PHE465D, PHE503D, PHE557D, PHE567D, PHE70C, PHE87C, PRO107C, PRO124C, PRO137C, PRO266C, PRO281C, PRO282C, PRO339C, PRO358C, PRO363C, PRO369C, PRO427D, PRO430D, PRO449D, PRO455D, PRO45C, PRO471D, PRO501D, PRO509D, PRO520D, PRO538D, PRO563D, PRO77C, SER127C, SER173C, SER191C, SER192C, SER193C, SER258C, SER270C, SER278C, SER280C, SER283C, SER284C, SER302C, SER309C, SER327C, SER337C, SER364C, SER365C, SER384D, SER394D, SER402D, SER405D, SER408D, SER424D, SER42C, SER43C, SER451D, SER452D, SER454D, SER470D, SER474D, SER485D, SER48C, SER495D, SER499D, SER555D, SER560D, THR111C, THR139C, THR152C, THR179C, THR219C, THR287C, THR35C, THR360C, THR362C, THR380D, THR381D, THR396D, THR398D, THR456D, THR478D, THR479D, THR528D, THR561D, TRP263C, TRP389D, TRP507D, TYR131C, TYR150C, TYR170C, TYR190C, TYR196C, TYR205C, TYR259C, TYR271C, TYR274C, TYR306C, TYR323C, TYR329C, TYR383D, TYR397D, TYR403D, TYR433D, TYR490D, TYR532D, TYR558D, VAL122C, VAL123C, VAL136C, VAL140C, VAL236C, VAL261C, VAL267C, VAL268C, VAL328C, VAL336C, VAL338C, VAL361C, VAL37C, VAL385D, VAL393D, VAL395D, VAL436D, VAL458D, VAL464D, VAL467D, VAL468D, VAL480D, VAL483D, VAL487D, VAL498D, VAL523D, VAL539D, VAL543D, VAL548D, VAL54C, VAL556D, VAL66C, VAL74C, VAL75C, VAL89C, VAL98C