3FXI

crystal structure of the human tlr4-human md-2-e.coli lps ra complex

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 110
  • Norm. En. per Res.: -4.553
• 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	-12.7055	-117.207	-129.9125	101	10	2	4896	0	16	39
A-C	-73.5383	-127.2132	-297.675	-498.4265	111	22	3	11025	6	46	45
A-D	-14.5244	-24.4274	-127.982	-166.9339	60	9	2	5244	1	8	5
B-C	-14.7027	-24.3222	-127.287	-166.312	60	9	2	5264	1	8	5
B-D	-67.6783	-126.4889	-306.666	-500.8332	110	20	3	11020	6	46	44

Interface residues

• A-B: ALA366A, ALA366B, ARG460A, ARG460B, ASN365A, ASN365B, ASN409A, ASN409B, ASN433A, ASN433B, ASN481A, ASN481B, ASN486A, ASN486B, ASN531A, ASN531B, CYS506B, GLN344A, GLN344B, GLN505A, GLN505B, GLN507A, GLN507B, GLN510A, GLN510B, GLU321A, GLU321B, GLU485A, GLU485B, GLU509A, GLU509B, GLU586A, GLU586B, GLY343A, GLY343B, GLY363A, GLY363B, GLY364A, GLY364B, GLY384A, GLY384B, GLY389A, GLY389B, GLY410A, GLY410B, HIS431A, HIS431B, HIS456A, HIS456B, HIS458A, HIS458B, HIS529A, HIS529B, HIS555A, HIS555B, ILE412A, ILE412B, LEU385A, LEU385B, LEU434A, LEU434B, LEU553A, LEU553B, LYS324A, LYS324B, LYS341A, LYS341B, LYS362A, LYS362B, LYS388A, LYS388B, LYS435A, LYS435B, MET557A, MET557B, PHE342A, PHE342B, PHE367A, PHE367B, PHE387A, PHE387B, PHE408A, PHE408B, PHE533A, PHE533B, SER368A, SER368B, SER386A, SER386B, SER432A, SER432B, SER482A, SER482B, THR413A, THR413B, THR457A, THR457B, THR459A, THR459B, VAL411A, VAL411B
• A-C: ALA107C, ALA133A, ALA158A, ALA291A, ARG106C, ARG234A, ARG257A, ARG264A, ARG289A, ARG68C, ARG69C, ARG87A, ARG96C, ASN112A, ASN114C, ASN156A, ASN160A, ASN185A, ASN213A, ASN235A, ASN265A, ASN268A, ASN339A, ASN64A, ASP100C, ASP101C, ASP181A, ASP209A, ASP294A, ASP60A, ASP70C, ASP84A, ASP99C, CYS105C, CYS88A, CYS95C, GLN39A, GLU111C, GLU135A, GLU144C, GLU262A, GLU266A, GLU336A, GLU42A, GLY110C, GLY111A, GLY261A, GLY267A, GLY97C, HIS159A, ILE108A, ILE117C, ILE66C, ILE94C, LEU108C, LEU109A, LEU146C, LEU182A, LEU210A, LEU212A, LEU260A, LEU290A, LEU43A, LEU60C, LEU61A, LEU61C, LEU85A, LYS109C, LYS130A, LYS230A, LYS362A, LYS72C, MET40C, MET41A, PHE104C, PHE119C, PHE263A, PHE63A, PHE64C, PRO43C, PRO67C, SER103C, SER118C, SER120C, SER183A, SER184A, SER211A, SER314A, SER317A, SER360A, SER62A, SER86A, SER98C, THR110A, THR112C, THR115C, THR116C, THR232A, THR359A, TYR102C, TYR292A, TYR42C, TYR65C, VAL113C, VAL132A, VAL134A, VAL259A, VAL316A, VAL32A, VAL338A, VAL93C
• A-D: ALA462A, ARG447A, ARG460A, ARG90D, ASN417A, ASN464A, ASN468A, ASN83D, ASN86D, ASP490A, CYS390A, CYS391A, GLN436A, GLN484A, GLU422A, GLU439A, GLU494A, GLU92D, GLY123D, GLY420A, GLY465A, GLY469A, HIS155D, ILE124D, ILE466A, ILE491A, ILE80D, LEU419A, LEU444A, LEU446A, LEU87D, LYS122D, LYS125D, LYS128D, LYS55D, LYS89D, MET414A, MET437A, MET85D, PHE126D, PHE418A, PHE440A, PHE443A, PHE463A, PHE467A, PRO88D, SER127D, SER392A, SER394A, SER415A, SER416A, SER438A, SER441A, SER445A, THR81D, THR84D, TYR131D, VAL442A, VAL461A, VAL82D
• B-C: ALA462B, ARG447B, ARG460B, ARG90C, ASN417B, ASN464B, ASN468B, ASN83C, ASN86C, ASP490B, CYS390B, CYS391B, GLN436B, GLN484B, GLU422B, GLU439B, GLU494B, GLU92C, GLY123C, GLY420B, GLY465B, GLY469B, HIS155C, ILE124C, ILE466B, ILE491B, ILE80C, LEU419B, LEU444B, LEU446B, LEU87C, LYS122C, LYS125C, LYS128C, LYS55C, LYS89C, MET414B, MET437B, MET85C, PHE126C, PHE418B, PHE440B, PHE443B, PHE463B, PHE467B, PRO88C, SER127C, SER392B, SER394B, SER415B, SER416B, SER438B, SER441B, SER445B, THR81C, THR84C, TYR131C, VAL442B, VAL461B, VAL82C
• B-D: ALA107D, ALA133B, ALA158B, ALA291B, ARG106D, ARG234B, ARG257B, ARG264B, ARG289B, ARG68D, ARG69D, ARG87B, ARG96D, ASN112B, ASN114D, ASN156B, ASN160B, ASN185B, ASN213B, ASN235B, ASN265B, ASN268B, ASN339B, ASN64B, ASP100D, ASP101D, ASP181B, ASP209B, ASP294B, ASP60B, ASP70D, ASP84B, ASP99D, CYS105D, CYS88B, CYS95D, GLN39B, GLU111D, GLU135B, GLU144D, GLU262B, GLU266B, GLU336B, GLU42B, GLY110D, GLY111B, GLY261B, GLY97D, HIS159B, ILE108B, ILE117D, ILE66D, ILE94D, LEU108D, LEU109B, LEU146D, LEU182B, LEU210B, LEU212B, LEU260B, LEU290B, LEU43B, LEU60D, LEU61B, LEU61D, LEU85B, LYS109D, LYS130B, LYS230B, LYS362B, LYS72D, MET40D, MET41B, PHE104D, PHE119D, PHE263B, PHE63B, PHE64D, PRO43D, PRO67D, SER103D, SER118D, SER120D, SER183B, SER184B, SER211B, SER314B, SER317B, SER360B, SER62B, SER86B, SER98D, THR110B, THR112D, THR115D, THR116D, THR232B, THR359B, TYR102D, TYR292B, TYR42D, TYR65D, VAL113D, VAL132B, VAL134B, VAL259B, VAL316B, VAL32B, VAL338B, VAL93D