1TIL

crystal structures of the adp and atp bound forms of the bacillus anti-sigma factor spoiiab in complex with the anti-anti-sigma spoiiaa:poised for phosphorylation complex with atp, crystal form ii

• Total interactions analyzed: 15
• Total true interactions: 8
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 91
  • Norm. En. per Res.: -4.4513
• Hub Node: A(4)

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	-54.6815	-134.5151	-206.845	-396.0416	92	16	1	9325	9	41	41
A-C	-89.8227	0.0	-232.754	-322.5767	78	12	7	9278	0	14	15
A-D	0.0	0.0	-5.5292	-5.5292	12	0	0	274	0	1	0
A-F	0.0	-20.6523	-73.6174	-94.2697	45	3	0	3154	2	21	12
B-C	0.0	0.0	-0.0806	-0.0806	5	0	0	34	0	1	0
B-F	0.0	0.0	-9.7689	-9.7689	16	0	0	497	0	1	0
C-D	-37.6316	-138.0741	-229.366	-405.0717	91	19	3	9602	10	39	42
E-F	-39.8154	-138.3835	-221.815	-400.0139	90	15	2	9588	8	41	43

Interface residues

• A-B: ALA11A, ALA27B, ALA47A, ALA58B, ALA86B, ARG105A, ARG12A, ARG20A, ARG31B, ARG67B, ARG89B, ASN115A, ASN15A, ASN50A, ASN58A, ASP23B, ASP35A, ASP57B, ASP92B, GLN70B, GLU102A, GLU104A, GLU14A, GLU16A, GLU21B, GLU28B, GLU36A, GLU39A, GLU46A, GLY107A, GLY109A, GLY20B, GLY60B, GLY62B, GLY66B, GLY95B, HIS24B, HIS25B, ILE112A, ILE40A, ILE52A, ILE53A, ILE64B, LEU103A, LEU22B, LEU37A, LEU3B, LEU61B, LEU65B, LEU90B, LEU96A, LEU96B, LYS136A, LYS41A, LYS69B, LYS98B, MET108A, MET113A, MET117A, MET1B, MET56B, MET93B, PHE110A, PHE116A, PHE18A, PHE55B, PHE91B, PHE97B, PRO101A, PRO85B, PRO95A, SER106A, SER13A, SER17A, SER2B, SER45A, SER59B, SER94B, THR111A, THR26B, THR35B, THR38A, THR42A, THR49A, THR54B, TYR68B, VAL21A, VAL43A, VAL44A, VAL48A, VAL63B, VAL87B
• A-C: ALA11A, ALA11C, ALA19A, ALA19C, ALA24A, ALA24C, ALA25A, ALA25C, ALA28A, ALA28C, ARG12A, ARG12C, ARG2A, ARG2C, ASN15A, ASN15C, ASN3A, ASN3C, ASN61A, ASN61C, GLN29A, GLN29C, GLN8A, GLN8C, GLU14A, GLU14C, GLU16A, GLU16C, GLU4A, GLU4C, GLU71C, GLY62C, HIS6A, HIS6C, ILE63A, ILE63C, ILE66A, ILE66C, ILE69A, ILE69C, ILE70A, ILE70C, LEU7A, LEU7C, MET1A, MET1C, MET5A, MET5C, PHE18A, PHE18C, PHE26A, PHE26C, PHE9A, PHE9C, PRO60A, PRO60C, SER10A, SER10C, SER13A, SER13C, SER17A, SER17C, SER65A, SER65C, SER67A, SER67C, THR22A, THR22C, VAL21A, VAL21C, VAL23A, VAL23C, VAL27A, VAL27C, VAL64A, VAL64C, VAL68A, VAL68C
• A-D: ALA28A, ASP31A, GLN29A, HIS0D, HIS25D, LEU37A, LYS140A, MET1D, MET34A, PRO32A, SER-1D, THR33A
• A-F: ALA104F, ALA109F, ALA112F, ALA116F, ALA92A, ARG101F, ARG44F, ARG93A, ASN115A, ASP105F, ASP118A, GLN107F, GLN111F, GLN77F, GLN94A, GLU103F, GLU114A, GLU119A, GLU90A, GLU91A, GLY107A, GLY114F, GLY75F, HIS45F, ILE100F, ILE112A, ILE121A, ILE89A, ILE99F, LEU110F, LEU113F, LEU96A, LYS72F, LYS98F, MET108A, MET117A, PHE108F, PHE110A, PHE97A, PRO95A, THR111A, VAL102F, VAL115F, VAL120A, VAL79F
• B-C: ALA28C, ASP31C, GLN29C, HIS25B, MET1B
• B-F: ALA112F, ALA116F, ARG89B, ASP92B, GLN107F, GLN111F, GLY114F, GLY95B, LEU110F, LEU113F, LEU96B, LYS98B, MET93B, PHE108F, SER94B, VAL115F
• C-D: ALA11C, ALA27D, ALA47C, ALA58D, ALA86D, ARG105C, ARG12C, ARG20C, ARG31D, ARG67D, ARG89D, ASN115C, ASN15C, ASN50C, ASN58C, ASP23D, ASP35C, ASP57D, ASP92D, GLN70D, GLU102C, GLU104C, GLU114C, GLU14C, GLU16C, GLU21D, GLU28D, GLU36C, GLU39C, GLU46C, GLY107C, GLY109C, GLY20D, GLY60D, GLY62D, GLY66D, GLY95D, HIS24D, HIS25D, ILE112C, ILE40C, ILE52C, ILE53C, ILE64D, LEU103C, LEU22D, LEU37C, LEU3D, LEU61D, LEU65D, LEU90D, LEU96C, LEU96D, LYS136C, LYS41C, LYS69D, MET108C, MET113C, MET117C, MET34C, MET56D, MET93D, PHE110C, PHE116C, PHE18C, PHE55D, PHE91D, PHE97D, PRO85D, PRO95C, SER106C, SER13C, SER17C, SER2D, SER45C, SER59D, SER84D, SER94D, THR111C, THR26D, THR35D, THR38C, THR42C, THR49C, THR54D, VAL21C, VAL43C, VAL44C, VAL48C, VAL63D, VAL87D
• E-F: ALA11E, ALA27F, ALA47E, ALA58F, ALA86F, ARG105E, ARG12E, ARG20E, ARG31F, ARG67F, ARG89F, ASN115E, ASN15E, ASN50E, ASN58E, ASP23F, ASP35E, ASP57F, ASP92F, GLN70F, GLU102E, GLU104E, GLU114E, GLU14E, GLU16E, GLU21F, GLU28F, GLU36E, GLU39E, GLU46E, GLY107E, GLY109E, GLY20F, GLY60F, GLY62F, GLY66F, GLY95F, HIS24F, HIS25F, ILE112E, ILE40E, ILE52E, ILE53E, ILE64F, LEU103E, LEU22F, LEU37E, LEU3F, LEU61F, LEU65F, LEU90F, LEU96E, LEU96F, LYS136E, LYS41E, LYS69F, MET108E, MET113E, MET117E, MET56F, MET93F, PHE110E, PHE116E, PHE18E, PHE55F, PHE91F, PHE97F, PRO85F, PRO95E, SER106E, SER13E, SER17E, SER2F, SER45E, SER59F, SER84F, SER94F, THR111E, THR26F, THR35F, THR38E, THR42E, THR49E, THR54F, VAL21E, VAL43E, VAL44E, VAL48E, VAL63F, VAL87F