3IMI

2.01 angstrom resolution crystal structure of a hit family protein from bacillus anthracis str. 'ames ancestor'

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 215
  • Norm. En. per Res.: -5.5604
• 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	-200.3285	-8.5126	-986.641	-1195.4821	215	23	58	38825	0	39	38
A-C	0.0	0.0	-10.2497	-10.2497	16	0	0	470	0	1	0
A-D	0.0	0.0	-55.3641	-55.3641	49	3	5	3086	0	7	7
B-C	0.0	19.5881	-32.2946	-12.7065	14	0	0	940	0	0	1
B-D	0.0	0.0	-10.6025	-10.6025	14	0	0	467	0	1	0
C-D	-202.494	-2.7269	-962.456	-1167.6769	217	29	59	38089	0	40	39

Interface residues

• A-B: ALA118A, ALA118B, ALA136A, ALA136B, ALA140A, ALA140B, ALA31A, ALA31B, ALA56A, ALA56B, ALA62A, ALA62B, ALA73A, ALA73B, ALA75A, ALA75B, ALA78A, ALA78B, ALA95A, ALA95B, ARG109A, ARG109B, ASN113A, ASN113B, ASN125A, ASN125B, ASN131A, ASN131B, ASN134A, ASN134B, ASN141A, ASN141B, ASN74A, ASN74B, ASN86A, ASN86B, ASN89A, ASN89B, ASN90A, ASN90B, ASN91A, ASN91B, ASP114A, ASP114B, ASP34A, ASP34B, ASP53A, ASP53B, CYS20A, CYS20B, GLN124A, GLN124B, GLN133A, GLN133B, GLN37A, GLN37B, GLN97A, GLN97B, GLU112A, GLU112B, GLU126A, GLU126B, GLU25A, GLU25B, GLU60A, GLU60B, GLU79A, GLU79B, GLU93A, GLU93B, GLY111A, GLY111B, GLY115A, GLY115B, GLY117A, GLY117B, GLY41A, GLY41B, GLY84A, GLY84B, GLY92A, GLY92B, GLY96A, GLY96B, HIS103A, HIS103B, HIS105A, HIS105B, HIS123A, HIS123B, HIS42A, HIS42B, HIS64A, HIS64B, ILE107A, ILE107B, ILE135A, ILE135B, ILE139A, ILE139B, ILE35A, ILE35B, ILE54A, ILE54B, ILE61A, ILE61B, ILE65A, ILE65B, ILE72A, ILE72B, ILE76A, ILE76B, LEU104A, LEU104B, LEU106A, LEU106B, LEU132A, LEU132B, LEU19B, LEU33A, LEU33B, LEU44A, LEU44B, LEU57A, LEU57B, LEU87A, LEU87B, LEU88A, LEU88B, LYS121A, LYS121B, LYS144A, LYS144B, LYS22A, LYS22B, LYS40A, LYS40B, LYS71A, LYS71B, LYS77A, LYS77B, LYS94A, LYS94B, PHE102A, PHE102B, PHE116A, PHE116B, PHE32A, PHE32B, PHE55A, PHE55B, PHE66A, PHE66B, PHE80A, PHE80B, PHE85A, PHE85B, PRO108A, PRO108B, PRO47A, PRO47B, PRO59A, PRO59B, PRO70A, PRO70B, PRO82A, PRO82B, SER122A, SER122B, SER137A, SER137B, SER142A, SER142B, SER21A, SER21B, SER36A, SER36B, SER63A, SER63B, SER67A, SER67B, THR128A, THR128B, THR138A, THR138B, THR39A, THR39B, THR43A, THR43B, THR58A, THR58B, THR98A, THR98B, TRP120A, TRP120B, TYR110A, TYR110B, TYR127A, TYR127B, TYR24A, TYR24B, VAL119A, VAL119B, VAL143A, VAL143B, VAL23A, VAL23B, VAL38A, VAL38B, VAL68A, VAL68B, VAL69A, VAL69B, VAL83A, VAL83B
• A-C: ASN125C, ASP15A, CYS20A, GLN124C, GLN133C, GLN17A, GLU130C, GLY16A, ILE13A, ILE18A, LEU132C, LEU19A, LYS12A, SER122C, THR128C, TYR127C
• A-D: ASN2A, ASN2D, ASN7A, ASN7D, ASP34A, ASP34D, ASP6A, ASP6D, CYS20A, CYS20D, CYS8A, CYS8D, GLN17A, GLN17D, GLN37A, GLN37D, GLY16A, GLY16D, HIS3A, HIS3D, ILE13A, ILE13D, ILE18A, ILE18D, ILE35A, ILE35D, ILE9A, ILE9D, LEU19A, LEU19D, LEU33A, LEU33D, LYS12A, LYS12D, PHE100A, PHE100D, PHE10A, PHE10D, PHE32A, SER21A, SER21D, SER36A, SER36D, THR4A, THR4D, THR98A, THR98D, VAL99A, VAL99D
• B-C: ASN131B, ASN131C, ASN134B, ASN134C, GLN133B, GLN133C, GLU130B, GLU130C, LEU132B, LEU132C, THR128B, THR128C, TYR127B, TYR127C
• B-D: ASN125B, ASP15D, CYS20D, GLN124B, GLN17D, GLU130B, GLY16D, ILE13D, ILE18D, LEU132B, LEU19D, LYS12D, THR128B, TYR127B
• C-D: ALA118C, ALA118D, ALA136C, ALA136D, ALA140C, ALA140D, ALA31C, ALA31D, ALA56C, ALA56D, ALA62C, ALA62D, ALA73C, ALA73D, ALA75C, ALA75D, ALA78C, ALA78D, ALA95C, ALA95D, ARG109C, ARG109D, ASN113C, ASN113D, ASN125C, ASN125D, ASN131C, ASN131D, ASN134C, ASN134D, ASN141C, ASN141D, ASN74C, ASN74D, ASN86C, ASN86D, ASN89C, ASN89D, ASN90C, ASN90D, ASN91C, ASN91D, ASP114C, ASP114D, ASP34C, ASP34D, ASP53C, ASP53D, CYS20C, CYS20D, GLN124C, GLN124D, GLN133C, GLN133D, GLN37C, GLN37D, GLN52C, GLN97C, GLN97D, GLU112C, GLU112D, GLU126C, GLU126D, GLU130C, GLU25C, GLU25D, GLU60C, GLU60D, GLU79C, GLU79D, GLU93C, GLU93D, GLY111C, GLY111D, GLY115C, GLY115D, GLY117C, GLY117D, GLY41C, GLY41D, GLY84C, GLY84D, GLY92C, GLY92D, GLY96C, GLY96D, HIS103C, HIS103D, HIS105C, HIS105D, HIS123C, HIS123D, HIS42C, HIS42D, HIS64C, HIS64D, ILE107C, ILE107D, ILE135C, ILE135D, ILE139C, ILE139D, ILE35C, ILE35D, ILE54C, ILE54D, ILE61C, ILE61D, ILE65C, ILE65D, ILE72C, ILE72D, ILE76C, ILE76D, LEU104C, LEU104D, LEU106C, LEU106D, LEU132C, LEU132D, LEU19C, LEU33C, LEU33D, LEU44C, LEU44D, LEU57C, LEU57D, LEU87C, LEU87D, LEU88C, LEU88D, LYS121C, LYS121D, LYS144C, LYS144D, LYS22C, LYS22D, LYS40C, LYS40D, LYS71C, LYS71D, LYS77C, LYS77D, LYS94C, LYS94D, PHE102C, PHE102D, PHE116C, PHE116D, PHE32C, PHE32D, PHE55C, PHE55D, PHE66C, PHE66D, PHE80C, PHE80D, PHE85C, PHE85D, PRO108C, PRO108D, PRO47C, PRO47D, PRO59C, PRO59D, PRO70C, PRO70D, PRO82C, PRO82D, SER122C, SER122D, SER137C, SER137D, SER142C, SER142D, SER21C, SER21D, SER36C, SER36D, SER63C, SER63D, SER67C, SER67D, THR128C, THR128D, THR138C, THR138D, THR39C, THR39D, THR43C, THR43D, THR58C, THR58D, THR98C, THR98D, TRP120C, TRP120D, TYR110C, TYR110D, TYR127C, TYR127D, TYR24C, TYR24D, VAL119C, VAL119D, VAL143C, VAL143D, VAL23C, VAL23D, VAL38C, VAL38D, VAL68C, VAL68D, VAL69C, VAL69D, VAL83C, VAL83D