3K0J

crystal structure of the e. coli thim riboswitch in complex with thiamine pyrophosphate and the u1a crystallization module

• Total interactions analyzed: 15
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 44
  • Norm. En. per Res.: -3.8516
• 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	0.0	2.568	-0.2266	2.3414	6	0	0	56	0	2	1
A-C	-14.5708	-19.4951	-93.7254	-127.7913	45	13	0	4509	3	11	18
A-D	-9.2956	30.9743	-125.344	-103.6652	45	8	0	4982	2	11	15
B-C	-7.3533	-6.4546	-108.16	-121.968	45	9	0	4692	2	11	16
B-D	-14.4464	-28.8383	-126.184	-169.4687	44	8	0	4669	3	9	17
C-D	0.0	38.8813	-3.9403	34.9409	7	0	0	101	0	4	1

Interface residues

• A-B: ASP279A, ASP379B, PHE275A, PHE375B, PRO276A, PRO376B
• A-C: ALA232A, ALA468C, ARG236A, ARG470C, ARG483C, ASN415C, ASN416C, ASN418C, ASN467C, ASP224A, ASP279A, ASP479C, GLN473C, GLN485C, GLU225A, GLY474C, HIS231A, ILE221A, ILE233A, ILE484C, LEU226A, LEU230A, LEU469C, LYS222A, LYS227A, LYS228A, LYS280A, LYS480C, MET272A, MET282A, MET472C, MET482C, PHE234A, PHE275A, PHE277A, PHE475C, PHE477C, PRO276A, PRO476C, PRO481C, SER229A, SER235A, SER471C, TYR278A, TYR478C
• A-D: ALA268A, ALA532D, ARG270A, ARG283A, ARG536D, ASN215A, ASN216A, ASN518D, ASP279A, ASP524D, ASP579D, GLN273A, GLN285A, GLU525D, GLY274A, HIS531D, ILE284A, ILE521D, ILE533D, LEU269A, LEU526D, LEU530D, LYS280A, LYS522D, LYS523D, LYS527D, LYS528D, LYS580D, MET272A, MET282A, MET572D, PHE275A, PHE277A, PHE534D, PHE537D, PHE575D, PHE577D, PRO276A, PRO281A, PRO576D, SER271A, SER529D, SER535D, TYR278A, TYR578D
• B-C: ALA432C, ARG370B, ARG383B, ARG436C, ASN315B, ASN316B, ASN318B, ASN418C, ASP379B, ASP424C, ASP479C, GLN373B, GLN385B, GLU425C, GLY374B, HIS431C, ILE384B, ILE421C, ILE433C, LEU369B, LEU417C, LEU426C, LEU430C, LYS380B, LYS422C, LYS427C, LYS428C, LYS480C, MET372B, MET382B, MET472C, MET482C, PHE375B, PHE377B, PHE434C, PHE475C, PHE477C, PRO376B, PRO381B, PRO476C, SER371B, SER429C, SER435C, TYR378B, TYR478C
• B-D: ALA332B, ALA568D, ARG336B, ARG570D, ARG583D, ASN318B, ASN515D, ASN516D, ASN518D, ASP324B, ASP379B, ASP579D, GLN573D, GLN585D, GLU325B, GLY574D, HIS331B, ILE321B, ILE333B, ILE584D, LEU326B, LEU330B, LEU569D, LYS322B, LYS327B, LYS328B, LYS380B, LYS580D, MET372B, MET572D, MET582D, PHE334B, PHE375B, PHE377B, PHE575D, PHE577D, PRO376B, PRO576D, PRO581D, SER329B, SER335B, SER571D, TYR378B, TYR578D
• C-D: ASP479C, ASP579D, PHE475C, PRO476C, PRO576D, TYR478C, TYR578D