3L9R

crystal structure of bovine cd1b3 with endogenously bound ligands

• Total interactions analyzed: 28
• Total true interactions: 13
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 138
  • Norm. En. per Res.: -3.7519
• 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	-60.5021	-55.7163	-388.684	-504.9024	136	15	5	13772	5	27	21
A-C	-21.1247	0.0	-199.944	-221.0687	114	12	0	8538	0	6	9
A-D	0.0	0.0	-4.2186	-4.2186	17	0	0	441	0	7	5
B-C	0.0	0.0	-4.6993	-4.6993	15	0	0	465	0	8	5
B-D	0.0	0.0	-11.9801	-11.9801	16	0	0	957	0	4	5
C-D	-52.0496	-64.0866	-401.623	-517.7593	138	14	6	14313	4	26	22
C-G	0.0	0.0	-0.0083	-0.0083	2	0	0	6	0	0	4
E-F	-46.9935	-64.6647	-394.168	-505.8262	137	15	6	14036	3	25	22
E-G	0.0	33.4031	-203.494	-170.0909	112	8	0	8789	0	6	10
E-H	-5.4524	-6.3039	-10.5331	-22.2894	15	0	0	477	0	5	4
F-G	0.0	-6.241	-7.2663	-13.5073	14	0	0	373	0	5	4
F-H	0.0	0.0	-3.3207	-3.3207	10	0	0	334	0	4	4
G-H	-30.0224	-64.7643	-404.283	-499.0697	139	10	6	14385	4	27	22

Interface residues

• A-B: ALA100A, ALA117A, ALA134A, ALA189A, ALA239A, ALA67B, ARG115A, ARG12B, ARG183A, ARG246A, ARG3B, ARG96B, ASN21B, ASN238A, ASN24B, ASP122A, ASP234A, ASP240A, ASP33A, ASP34A, ASP52B, ASP58B, ASP95B, ASP97B, CYS25B, GLN14A, GLN231A, GLN25A, GLN27A, GLN2B, GLN34B, GLN36A, GLN8B, GLN97A, GLU188A, GLU49B, GLY116A, GLY119A, GLY120A, GLY194A, GLY210A, GLY233A, GLY28A, GLY30A, GLY39A, HIS11A, HIS13B, HIS207A, HIS31B, HIS38A, HIS66B, ILE15A, ILE1B, ILE48A, ILE7B, ILE96A, LEU114A, LEU118A, LEU121A, LEU12A, LEU191A, LEU203A, LEU204A, LEU235A, LEU23B, LEU245A, LEU275A, LEU35A, LEU50A, LEU53B, LEU63B, LEU64B, LYS186A, LYS214A, LYS57B, LYS6B, LYS93B, MET13A, MET236A, PHE123A, PHE18A, PHE211A, PHE30B, PHE55B, PHE61B, PHE94A, PRO14B, PRO15B, PRO187A, PRO195A, PRO237A, PRO32B, PRO33B, PRO93A, SER11B, SER125A, SER16A, SER192A, SER193A, SER209A, SER29A, SER51B, SER54B, SER56B, SER60B, SER65B, THR17A, THR242A, THR99A, TRP190A, TRP23A, TRP241A, TRP243A, TRP277A, TRP31A, TRP40A, TRP59B, TRP94B, TYR10B, TYR212A, TYR22B, TYR244A, TYR26B, TYR28B, TYR62B, VAL124A, VAL185A, VAL19A, VAL205A, VAL208A, VAL27B, VAL84B, VAL92B, VAL95A, VAL98A, VAL9B
• A-C: ALA134A, ALA134C, ALA146A, ALA146C, ALA252A, ALA252C, ARG201A, ARG201C, ARG246A, ARG246C, ASN128A, ASN128C, ASN250A, ASN250C, ASP136A, ASP136C, ASP234A, ASP234C, CYS131A, CYS131C, CYS145A, CYS145C, GLN127A, GLN127C, GLN142A, GLN142C, GLN150A, GLN150C, GLN152A, GLN152C, GLN225A, GLN227A, GLN227C, GLN231A, GLN231C, GLN232A, GLN232C, GLU226C, GLU87A, GLU87C, GLY138A, GLY138C, GLY141A, GLY141C, GLY194A, GLY194C, GLY198A, GLY198C, GLY200A, GLY229A, GLY229C, GLY233A, GLY233C, HIS129A, HIS129C, LEU147A, LEU147C, LEU202A, LEU202C, LEU203A, LEU203C, LEU204A, LEU204C, LEU235C, LEU245A, LEU245C, LEU249A, LEU249C, LYS143A, LYS143C, PHE123A, PHE123C, PHE144A, PHE144C, PHE88A, PHE88C, PRO133A, PRO133C, PRO135A, PRO135C, PRO195A, PRO195C, PRO197A, PRO197C, PRO199A, PRO199C, PRO228A, PRO228C, SER125C, SER130A, SER130C, SER137A, SER137C, SER139A, SER139C, THR148A, THR148C, THR149A, THR149C, THR196A, THR196C, THR230A, THR230C, THR248A, THR248C, VAL124A, VAL124C, VAL132A, VAL132C, VAL205A, VAL205C, VAL247A, VAL251A, VAL251C
• A-D: ARG140A, ARG3D, ARG90D, ASP122A, ASP136A, GLN142A, GLN8D, GLY138A, ILE7D, LEU121A, LEU98D, LYS6D, PRO135A, PRO4D, SER137A, SER139A, TYR28D
• B-C: ARG3B, ARG90B, ASP122C, ASP136C, GLN8B, GLY138C, GLY29B, ILE7B, LEU121C, LYS6B, PRO135C, PRO4B, SER137C, SER139C, TYR28B
• B-D: ARG3B, ARG3D, GLN2B, GLN2D, GLY29B, GLY29D, ILE1B, ILE1D, LYS6B, LYS6D, PHE30D, PRO4B, PRO4D, PRO5D, THR85B, THR85D
• C-D: ALA100C, ALA117C, ALA134C, ALA189C, ALA239C, ALA67D, ARG115C, ARG12D, ARG183C, ARG246C, ARG3D, ARG96D, ASN21D, ASN238C, ASN24D, ASP122C, ASP234C, ASP240C, ASP33C, ASP34C, ASP52D, ASP58D, ASP95D, ASP97D, CYS206C, CYS25D, GLN14C, GLN231C, GLN25C, GLN27C, GLN2D, GLN34D, GLN36C, GLN8D, GLN97C, GLU188C, GLU49D, GLY116C, GLY119C, GLY120C, GLY194C, GLY210C, GLY233C, GLY28C, GLY30C, GLY39C, HIS11C, HIS13D, HIS207C, HIS31D, HIS38C, HIS66D, ILE15C, ILE1D, ILE35D, ILE48C, ILE7D, ILE96C, LEU114C, LEU118C, LEU121C, LEU12C, LEU191C, LEU203C, LEU204C, LEU235C, LEU23D, LEU245C, LEU35C, LEU50C, LEU53D, LEU63D, LEU64D, LEU98D, LYS186C, LYS214C, LYS57D, LYS6D, LYS93D, MET13C, MET236C, PHE123C, PHE18C, PHE211C, PHE30D, PHE55D, PHE61D, PHE94C, PRO14D, PRO15D, PRO187C, PRO195C, PRO237C, PRO32D, PRO33D, PRO93C, SER11D, SER125C, SER16C, SER192C, SER193C, SER209C, SER29C, SER51D, SER54D, SER56D, SER60D, SER65D, THR17C, THR242C, THR248C, THR99C, TRP190C, TRP23C, TRP241C, TRP243C, TRP277C, TRP31C, TRP40C, TRP59D, TRP94D, TYR10D, TYR212C, TYR22D, TYR244C, TYR26D, TYR28D, TYR62D, VAL124C, VAL185C, VAL19C, VAL205C, VAL208C, VAL27D, VAL92D, VAL95C, VAL98C, VAL9D
• C-G: SER44C, SER44G
• E-F: ALA100E, ALA117E, ALA134E, ALA189E, ALA239E, ALA67F, ARG115E, ARG12F, ARG183E, ARG246E, ARG3F, ARG96F, ASN21F, ASN238E, ASN24F, ASP122E, ASP234E, ASP240E, ASP33E, ASP34E, ASP52F, ASP58F, ASP95F, ASP97F, CYS25F, GLN14E, GLN231E, GLN25E, GLN27E, GLN2F, GLN34F, GLN36E, GLN8F, GLN97E, GLU188E, GLU49F, GLY116E, GLY119E, GLY120E, GLY194E, GLY210E, GLY28E, GLY30E, GLY39E, HIS11E, HIS13F, HIS207E, HIS31F, HIS38E, HIS66F, ILE15E, ILE1F, ILE48E, ILE7F, ILE96E, LEU114E, LEU118E, LEU121E, LEU12E, LEU191E, LEU203E, LEU204E, LEU235E, LEU23F, LEU245E, LEU275E, LEU35E, LEU50E, LEU53F, LEU63F, LEU64F, LEU98F, LYS186E, LYS214E, LYS57F, LYS6F, LYS93F, MET13E, MET236E, PHE123E, PHE18E, PHE211E, PHE30F, PHE55F, PHE61F, PHE94E, PRO14F, PRO15F, PRO187E, PRO195E, PRO237E, PRO32F, PRO33F, PRO93E, SER11F, SER125E, SER16E, SER192E, SER193E, SER209E, SER29E, SER51F, SER54F, SER56F, SER60F, SER65F, THR17E, THR242E, THR248E, THR99E, TRP190E, TRP23E, TRP241E, TRP243E, TRP277E, TRP31E, TRP40E, TRP59F, TRP94F, TYR10F, TYR212E, TYR22F, TYR244E, TYR26F, TYR28F, TYR62F, VAL124E, VAL185E, VAL19E, VAL205E, VAL208E, VAL27F, VAL84F, VAL92F, VAL95E, VAL98E, VAL9F
• E-G: ALA134E, ALA134G, ALA146E, ALA146G, ALA252E, ALA252G, ARG201E, ARG201G, ARG246E, ARG246G, ASN128E, ASN128G, ASN250E, ASN250G, ASP136E, ASP136G, ASP234E, ASP234G, CYS131E, CYS131G, CYS145E, CYS145G, GLN127E, GLN127G, GLN142E, GLN142G, GLN150E, GLN150G, GLN152E, GLN152G, GLN227E, GLN227G, GLN231E, GLN231G, GLN232E, GLN232G, GLU87E, GLU87G, GLY138E, GLY138G, GLY141E, GLY141G, GLY194E, GLY194G, GLY198E, GLY198G, GLY200E, GLY229E, GLY229G, GLY233E, GLY233G, HIS129E, HIS129G, ILE126E, ILE126G, LEU147E, LEU147G, LEU202E, LEU202G, LEU203E, LEU203G, LEU204E, LEU204G, LEU245G, LEU249E, LEU249G, LYS143E, LYS143G, PHE123E, PHE123G, PHE144E, PHE144G, PHE88E, PHE88G, PRO133E, PRO133G, PRO135E, PRO135G, PRO195E, PRO195G, PRO197E, PRO197G, PRO199E, PRO199G, PRO228E, PRO228G, SER125E, SER125G, SER130E, SER130G, SER137E, SER137G, SER139E, SER139G, THR148E, THR148G, THR149E, THR149G, THR196E, THR196G, THR230E, THR230G, THR248E, THR248G, VAL124E, VAL124G, VAL132E, VAL132G, VAL205E, VAL205G, VAL251E, VAL251G
• E-H: ARG3H, ARG90H, ASP122E, ASP136E, GLN142E, GLN8H, GLY138E, ILE7H, LEU121E, LEU98H, LYS6H, PRO135E, PRO4H, SER139E, TYR28H
• F-G: ARG3F, ARG90F, ASP136G, GLN142G, GLN8F, GLY138G, ILE7F, LEU121G, LEU98F, LYS6F, PRO135G, PRO4F, SER139G, TYR28F
• F-H: ARG3F, ARG3H, GLN2F, GLN2H, ILE1F, ILE1H, LYS6F, PRO4F, PRO4H, THR85F
• G-H: ALA100G, ALA117G, ALA134G, ALA189G, ALA239G, ALA67H, ARG115G, ARG12H, ARG183G, ARG246G, ARG3H, ARG96H, ASN21H, ASN238G, ASN24H, ASP122G, ASP234G, ASP240G, ASP33G, ASP34G, ASP52H, ASP58H, ASP95H, ASP97H, CYS206G, CYS25H, GLN14G, GLN231G, GLN25G, GLN27G, GLN2H, GLN34H, GLN36G, GLN50H, GLN8H, GLN97G, GLU188G, GLU49H, GLY116G, GLY119G, GLY120G, GLY194G, GLY210G, GLY233G, GLY28G, GLY30G, GLY39G, HIS11G, HIS13H, HIS207G, HIS31H, HIS38G, HIS66H, ILE15G, ILE1H, ILE48G, ILE7H, ILE96G, LEU114G, LEU118G, LEU121G, LEU12G, LEU191G, LEU203G, LEU204G, LEU235G, LEU23H, LEU245G, LEU35G, LEU50G, LEU53H, LEU63H, LEU64H, LEU98H, LYS186G, LYS19H, LYS214G, LYS57H, LYS6H, MET13G, MET236G, PHE123G, PHE18G, PHE211G, PHE30H, PHE55H, PHE61H, PHE94G, PRO14H, PRO15H, PRO187G, PRO195G, PRO237G, PRO32H, PRO33H, PRO93G, SER11H, SER125G, SER16G, SER192G, SER193G, SER209G, SER29G, SER51H, SER54H, SER56H, SER60H, SER65H, THR17G, THR242G, THR248G, THR99G, TRP190G, TRP23G, TRP241G, TRP243G, TRP277G, TRP31G, TRP40G, TRP59H, TRP94H, TYR10H, TYR212G, TYR22H, TYR244G, TYR26H, TYR28H, TYR62H, VAL124G, VAL185G, VAL19G, VAL205G, VAL208G, VAL27H, VAL84H, VAL92H, VAL95G, VAL98G, VAL9H