2IQ7

crystal structure of the polygalacturonase from colletotrichum lupini and its implications for the interaction with polygalacturonase- inhibiting proteins

• Total interactions analyzed: 91
• Total true interactions: 12
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 81
  • Norm. En. per Res.: -1.9256
• Hub Node: A(6)

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	0.0	2.1649	-9.8718	-7.7069	25	0	0	653	0	2	3
A-C	-29.2274	0.0	-127.084	-156.3114	84	8	0	5174	2	6	2
A-D	-22.8609	0.0	-111.651	-134.5119	74	8	0	4408	0	5	2
A-E	0.0	0.0	-0.3862	-0.3862	15	0	0	146	0	0	2
A-F	-19.8065	-9.8351	-52.9264	-82.568	66	2	0	2759	0	12	7
A-G	0.0	-3.0231	-33.9899	-37.013	52	2	0	2112	0	10	9
B-C	0.0	0.0	-12.4606	-12.4606	32	0	0	960	0	2	5
B-D	0.0	0.0	-1.0565	-1.0565	12	0	0	144	0	2	3
C-E	0.0	1.1571	-3.4169	-2.2597	24	0	0	463	0	4	7
C-F	0.0	-2.5995	-12.6302	-15.2297	30	0	0	994	0	11	14
D-G	0.0	0.0	-0.2043	-0.2043	5	0	0	76	0	1	2
E-F	-40.4419	-5.8511	-109.679	-155.972	81	4	0	4776	0	11	6

Interface residues

• A-B: ALA360A, ALA361A, ASN135B, ASN94B, ASP161B, CYS351A, CYS362A, GLY100B, GLY192B, GLY214B, GLY357A, GLY359A, LYS137B, LYS347A, LYS350A, PRO355A, SER191B, SER348A, SER356A, SER358A, SER99B, THR213B, THR349A, TYR160B, TYR189B
• A-C: ALA168C, ALA172C, ALA261A, ALA279C, ALA317C, ALA328A, ALA331A, ASN176C, ASN197C, ASN248C, ASN277C, ASN291A, ASN300A, ASN334A, ASN353A, ASP112C, ASP170C, ASP199C, ASP250C, ASP288A, CYS327A, CYS332A, GLN198C, GLN287A, GLU290A, GLY115C, GLY119C, GLY169C, GLY173C, GLY174C, GLY219C, GLY220C, GLY260A, GLY263A, GLY296A, GLY301A, GLY306A, GLY320C, GLY330A, GLY357A, HIS175C, HIS221C, ILE278C, ILE304A, ILE354A, LYS114C, LYS120C, LYS122C, LYS237A, LYS280C, LYS346C, PRO294A, PRO294C, PRO298A, PRO303A, PRO355A, SER108C, SER113C, SER167C, SER171C, SER249C, SER259A, SER264A, SER266A, SER293C, SER318C, SER319C, SER329A, SER333A, SER352A, SER356A, SER358A, THR235A, THR262A, THR295A, THR297A, THR299A, THR305A, TRP110C, TRP111C, TRP335A, VAL236A, VAL265A, VAL302A
• A-D: ALA168A, ALA172A, ALA279A, ALA317A, ALA328D, ALA331D, ASN166A, ASN176A, ASN197A, ASN248A, ASN277A, ASN291D, ASN300D, ASN334D, ASN353D, ASP112A, ASP170A, ASP199A, ASP250A, ASP288D, CYS327D, CYS332D, GLN198A, GLN287D, GLU290D, GLY115A, GLY169A, GLY173A, GLY174A, GLY219A, GLY220A, GLY260D, GLY296D, GLY301D, GLY306D, GLY320A, GLY330D, GLY357D, HIS175A, HIS221A, ILE278A, ILE304D, ILE354D, LYS114A, LYS120A, LYS280A, LYS346A, PRO294D, PRO298D, PRO303D, PRO355D, SER108A, SER113A, SER167A, SER171A, SER259D, SER264D, SER266D, SER318A, SER319A, SER329D, SER333D, SER352D, SER356D, SER358D, THR177A, THR295D, THR297D, THR299D, THR305D, TRP111A, TRP335D, VAL265D, VAL302D
• A-E: ASN209A, ASN209E, ASN334A, ASN334E, ASN92E, GLY357A, LYS237A, LYS237E, LYS336A, SER133E, THR155E, THR156A, THR156E, THR238A, THR238E
• A-F: ALA154A, ALA261F, ALA39A, ARG231A, ARG231F, ASN117F, ASN234A, ASN291F, ASN92A, ASP112F, ASP233A, GLU290F, GLU80F, GLU82F, GLY118F, GLY119F, GLY207A, GLY230F, GLY260F, GLY263A, GLY292F, GLY61A, GLY65A, GLY90A, HIS129A, ILE93A, LEU131A, LEU62A, LYS114F, LYS120F, LYS122F, LYS132A, LYS237A, LYS63A, LYS79F, SER113F, SER116F, SER130A, SER133A, SER134A, SER153A, SER184A, SER185A, SER206A, SER232A, SER259F, SER264A, SER266A, SER293F, SER40A, SER64A, SER89A, THR121F, THR155A, THR186A, THR208A, THR235A, THR238A, THR295F, THR297F, THR299F, THR91A, TRP81F, TYR289F, VAL236A, VAL258F
• A-G: ALA168G, ALA172G, ALA279G, ALA98A, ARG109G, ASN140A, ASN140G, ASN143G, ASN194A, ASN248A, ASN248G, ASN277G, ASP104G, ASP161A, ASP165A, ASP170G, GLN106G, GLY100A, GLY107G, GLY138A, GLY169G, GLY173G, GLY219G, HIS101A, ILE103A, ILE163A, ILE246A, LEU139A, LEU142A, LEU142G, LEU275A, LYS196A, LYS245A, LYS73G, SER102A, SER102G, SER108G, SER113G, SER167A, SER167G, SER171G, SER218A, SER276A, SER99A, THR216A, THR274A, THR75G, TRP111G, VAL141A, VAL162A, VAL247A, VAL50G
• B-C: ASN194B, ASN194C, ASN248B, ASN248C, ASN277B, ASN277C, ASP165B, ASP165C, GLY314B, GLY314C, LYS196B, LYS196C, LYS245B, LYS245C, SER167B, SER167C, SER218B, SER218C, SER276B, SER276C, SER315B, SER315C, THR216B, THR216C, THR274B, THR274C, THR313B, THR313C, THR343B, THR343C, VAL247B, VAL247C
• B-D: ASN334B, GLU80D, GLU82D, GLY119D, GLY357B, LYS114D, LYS120D, LYS237B, LYS336B, LYS79D, SER356B, THR121D
• C-E: ALA39E, ARG109C, ASN92E, GLN106C, GLU80C, GLY61E, GLY77C, GLY90E, LYS120C, LYS132E, LYS36E, LYS63E, LYS73C, LYS79C, SER108C, SER130E, SER153E, SER64E, THR155E, THR29C, THR75C, THR91E, TYR78C, VAL50C
• C-F: ALA172F, ALA53F, ARG109F, ASN117C, ASN291C, ASP30F, GLN106F, GLU290C, GLU80C, GLU80F, GLU82C, GLY118C, GLY119C, GLY77F, LYS114C, LYS120C, LYS120F, LYS122C, LYS79C, LYS79F, PHE76F, PRO52F, SER108F, SER116C, SER171F, THR121C, TRP111F, TRP81C, TYR78F, VAL50F
• D-G: ALA53G, LYS347D, LYS79G, THR349D, TYR78G
• E-F: ALA128F, ALA261E, ALA31F, ALA328E, ALA32F, ALA331E, ALA39F, ALA53F, ARG231E, ARG231F, ASN152F, ASN234E, ASN291E, ASN300E, ASN353E, ASP233E, ASP233F, ASP58F, CYS332E, GLU290E, GLU82E, GLU82F, GLY183F, GLY229E, GLY230E, GLY260E, GLY263E, GLY301E, GLY330E, GLY54F, GLY61F, GLY83F, GLY90F, HIS129F, ILE35F, ILE86F, LEU131F, LEU57F, LEU62F, LYS132F, LYS237E, LYS36F, LYS38F, LYS63F, LYS79F, MET59F, PHE126F, PHE88F, PRO303E, PRO52F, PRO84F, SER130F, SER150F, SER153F, SER184E, SER184F, SER185F, SER232E, SER232F, SER259E, SER264E, SER266E, SER329E, SER333E, SER87F, SER89F, THR121F, THR186E, THR208E, THR235E, THR262E, THR297E, THR299E, THR55F, THR56F, THR60F, TRP81F, TYR127F, VAL258E, VAL302E, VAL51F