1LL4

structure of c. immitis chitinase 1 complexed with allosamidin

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 117
  • Norm. En. per Res.: -1.3124
• Hub Node: A(2)

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	-15.2541	3.1175	-130.75	-142.8866	113	5	0	6400	4	24	24
A-D	-3.2307	12.8417	-66.3916	-56.7806	49	10	0	2608	0	15	14
B-C	0.0	9.0748	-49.4298	-40.355	65	10	0	3045	0	23	26
B-D	0.0	0.0	-7.2146	-7.2146	15	0	0	392	0	3	5
C-D	-22.1984	-0.1155	-131.238	-153.552	117	4	0	6428	3	23	25

Interface residues

• A-B: ALA298A, ALA298B, ALA87A, ALA87B, ARG75A, ARG75B, ASN136A, ASN136B, ASN308A, ASN308B, ASN317A, ASN317B, ASN46A, ASN46B, ASN73A, ASN73B, ASP175A, ASP175B, ASP246A, ASP246B, ASP84A, ASP84B, ASP88A, ASP90A, ASP90B, GLN178A, GLN178B, GLN217A, GLN217B, GLU171A, GLU171B, GLU174A, GLU174B, GLU79A, GLU79B, GLY243A, GLY243B, GLY309A, GLY309B, GLY311A, GLY311B, GLY312A, GLY312B, GLY318B, GLY78A, GLY78B, ILE49A, ILE74A, ILE74B, LEU157A, LEU82A, LEU82B, LYS138A, LYS138B, LYS149A, LYS149B, LYS156A, LYS221A, LYS221B, LYS247A, LYS247B, PHE267B, PHE297B, PHE307A, PHE307B, PRO135A, PRO135B, PRO76A, PRO76B, SER134A, SER134B, SER244A, SER244B, SER299A, SER299B, SER306B, SER77A, SER77B, SER83A, SER83B, THR132A, THR132B, THR139A, THR139B, THR153A, THR153B, THR85A, THR85B, THR89A, THR89B, TRP131A, TRP131B, TRP245A, TRP245B, TRP47A, TRP47B, TRP86A, TRP86B, TYR133A, TYR133B, TYR172A, TYR172B, TYR418A, TYR418B, TYR50A, TYR50B, TYR81A, TYR81B, VAL248A, VAL248B, VAL310A, VAL310B, VAL80A
• A-D: ALA330A, ALA61D, ARG349A, ARG52D, ASN347A, ASN387D, ASN55D, ASP324A, ASP345A, ASP383D, ASP58D, ASP96D, GLN111D, GLN327A, GLN328A, GLN331A, GLN57D, GLN63D, GLU388D, GLY329A, GLY386D, GLY53D, GLY95D, HIS54D, HIS92D, LEU115D, LEU59D, LYS323A, LYS323D, LYS346A, LYS348A, LYS384A, LYS384D, LYS60D, LYS91D, MET325A, PHE64D, PRO326A, PRO56D, PRO94D, SER380D, SER381D, SER389D, THR385A, THR385D, TYR344A, TYR93D, VAL391D, VAL42D
• B-C: ALA48C, ALA61B, ARG52C, ASN118B, ASN119B, ASN317C, ASN387B, ASN55C, ASP321C, ASP324C, ASP383C, ASP58B, ASP62B, ASP96B, ASP96C, ASP99B, ASP99C, GLN327C, GLN328C, GLN57B, GLU100B, GLU100C, GLU316C, GLU388B, GLY312C, GLY313C, GLY386B, GLY51C, GLY53C, GLY95B, GLY95C, HIS54C, HIS92B, HIS92C, ILE49C, LEU114B, LEU115B, LEU59B, LYS110B, LYS323C, LYS384B, LYS384C, LYS60B, LYS91C, LYS97B, LYS97C, PRO101B, PRO426B, PRO94B, PRO94C, SER314C, SER381C, SER382C, SER389B, SER427B, THR385B, TRP315C, TRP320C, TRP47C, TRP86C, TRP98B, TRP98C, TYR50C, TYR93B, TYR93C
• B-D: ARG52B, ASP99B, GLN328D, GLY51B, GLY51D, GLY53B, HIS92B, LYS348D, SER314B, TRP315B, TRP315D, TRP86B, TRP98B, TYR50B, TYR50D
• C-D: ALA298C, ALA298D, ALA87C, ALA87D, ARG75C, ARG75D, ASN136C, ASN136D, ASN308C, ASN308D, ASN317C, ASN317D, ASN46C, ASN46D, ASN73C, ASN73D, ASP175C, ASP175D, ASP246C, ASP246D, ASP84C, ASP84D, ASP88C, ASP90C, ASP90D, GLN178C, GLN178D, GLN217C, GLN217D, GLU171C, GLU171D, GLU174C, GLU174D, GLU316C, GLU79C, GLU79D, GLY243C, GLY243D, GLY309C, GLY309D, GLY311C, GLY311D, GLY312C, GLY312D, GLY313C, GLY313D, GLY318D, GLY78C, GLY78D, ILE49C, ILE74C, ILE74D, LEU157C, LEU82C, LEU82D, LYS138C, LYS138D, LYS149C, LYS149D, LYS221C, LYS221D, LYS247C, LYS247D, PHE267D, PHE297C, PHE297D, PHE307C, PHE307D, PRO135C, PRO135D, PRO76C, PRO76D, SER134C, SER134D, SER244C, SER244D, SER299C, SER299D, SER306D, SER77C, SER77D, SER83C, SER83D, THR132C, THR132D, THR139C, THR139D, THR153C, THR153D, THR85C, THR85D, THR89C, THR89D, TRP131C, TRP131D, TRP245C, TRP245D, TRP47C, TRP47D, TRP86C, TRP86D, TYR133C, TYR133D, TYR172C, TYR172D, TYR350D, TYR418C, TYR418D, TYR50C, TYR50D, TYR81C, TYR81D, VAL248C, VAL248D, VAL310C, VAL310D, VAL80C