3S6L

crystal structure of a yada-like head domain of the trimeric autotransporter adhesin boaa from burkholderia pseudomallei solved by iodide ion sad phasing

• Total interactions analyzed: 10
• Total true interactions: 7
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 198
  • Norm. En. per Res.: -4.1109
• 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	-138.6156	-51.3265	-594.422	-784.364	195	19	25	23371	2	15	7
A-C	-144.0327	-57.3829	-612.535	-813.9505	198	20	24	23674	2	16	8
A-D	0.0	0.0	-0.0125	-0.0125	5	0	0	6	0	4	1
A-E	0.0	37.6168	-99.2076	-61.5908	71	0	6	4716	0	2	8
B-C	-146.9225	-39.8598	-593.69	-780.4723	195	25	25	23432	1	16	6
B-D	0.0	29.0519	-87.8149	-58.763	66	2	5	4332	0	2	7
C-E	0.0	-9.4761	-0.281	-9.7571	11	0	0	64	0	4	1

Interface residues

• A-B: ALA104A, ALA104B, ALA107B, ALA117A, ALA118A, ALA118B, ALA121B, ALA125A, ALA127A, ALA127B, ALA146A, ALA146B, ALA154A, ALA154B, ALA155A, ALA155B, ALA21A, ALA21B, ALA25B, ALA27A, ALA34A, ALA34B, ALA38B, ALA39B, ALA46A, ALA48A, ALA48B, ALA52B, ALA62A, ALA62B, ALA66B, ALA76A, ALA76B, ALA81A, ALA81B, ALA83A, ALA88A, ALA90A, ALA90B, ALA95A, ALA95B, ALA97A, ARG12A, ARG12B, ARG136A, ARG136B, ARG140A, ARG140B, ARG141A, ARG141B, ASN115A, ASN122B, ASN129A, ASN129B, ASN144A, ASN144B, ASN156A, ASN156B, ASN158A, ASN158B, ASN23B, ASN31A, ASN58A, ASP101A, ASP150A, ASP150B, ASP153A, ASP153B, ASP18A, ASP45A, ASP86A, GLN159A, GLN159B, GLN164A, GLN51B, GLN65B, GLN79B, GLN93B, GLU139A, GLU139B, GLY106A, GLY106B, GLY120B, GLY134A, GLY134B, GLY137A, GLY137B, GLY148B, GLY151A, GLY151B, GLY162A, GLY162B, GLY17A, GLY22B, GLY24B, GLY30A, GLY32A, GLY36B, GLY37B, GLY50A, GLY50B, GLY64A, GLY64B, GLY73A, GLY78A, GLY78B, GLY80B, GLY87A, GLY92A, GLY92B, GLY94B, HIS108B, HIS138A, HIS138B, HIS59A, ILE119A, ILE119B, ILE149A, ILE149B, LEU105A, LEU105B, LEU142A, LEU142B, LEU160A, LEU160B, LEU16A, LEU49A, LEU49B, LEU63A, LEU63B, MET157A, MET157B, PHE133A, PHE133B, PHE91A, PHE91B, PRO114A, PRO128A, PRO147A, PRO147B, SER102A, SER109B, SER116A, SER123A, SER123B, SER126A, SER130A, SER130B, SER132A, SER132B, SER135A, SER135B, SER14A, SER15A, SER165A, SER20A, SER20B, SER53B, SER60A, SER67B, SER72A, SER74A, SER89A, THR100A, THR103A, THR103B, THR13A, THR143A, THR143B, THR152A, THR152B, THR19A, THR33A, THR44A, THR47A, THR47B, THR61A, THR61B, THR75A, THR75B, TRP161A, TRP161B, VAL11A, VAL11B, VAL124A, VAL131A, VAL131B, VAL145A, VAL145B, VAL163A, VAL163B, VAL35A, VAL35B, VAL77A, VAL77B
• A-C: ALA104A, ALA104C, ALA107A, ALA117C, ALA118A, ALA118C, ALA121A, ALA125C, ALA127A, ALA127C, ALA146A, ALA146C, ALA154A, ALA154C, ALA155A, ALA155C, ALA21A, ALA21C, ALA25A, ALA27C, ALA34A, ALA34C, ALA38A, ALA39A, ALA41C, ALA46C, ALA48A, ALA48C, ALA52A, ALA62A, ALA62C, ALA66A, ALA76A, ALA76C, ALA81A, ALA81C, ALA83C, ALA88C, ALA90A, ALA90C, ALA95A, ALA95C, ALA97C, ARG12A, ARG12C, ARG136A, ARG136C, ARG140A, ARG140C, ARG141A, ARG141C, ASN115C, ASN122A, ASN129A, ASN129C, ASN144A, ASN144C, ASN156A, ASN156C, ASN158A, ASN158C, ASN23A, ASN31C, ASN58C, ASP101C, ASP150A, ASP150C, ASP153A, ASP153C, ASP18C, ASP45C, ASP86C, GLN159A, GLN159C, GLN164A, GLN164C, GLN51A, GLN65A, GLN79A, GLN93A, GLU139A, GLU139C, GLY106A, GLY106C, GLY120A, GLY134A, GLY134C, GLY137A, GLY137C, GLY148A, GLY151A, GLY151C, GLY162A, GLY162C, GLY17C, GLY22A, GLY24A, GLY30C, GLY32C, GLY36A, GLY37A, GLY50A, GLY50C, GLY64A, GLY64C, GLY73C, GLY78A, GLY78C, GLY80A, GLY87C, GLY92A, GLY92C, GLY94A, HIS108A, HIS138A, HIS138C, HIS59C, ILE119A, ILE119C, ILE149A, ILE149C, LEU105A, LEU105C, LEU142A, LEU142C, LEU160A, LEU160C, LEU16C, LEU49A, LEU49C, LEU63A, LEU63C, MET157A, MET157C, PHE133A, PHE133C, PHE91A, PHE91C, PRO114C, PRO128C, PRO147A, PRO147C, SER102C, SER109A, SER116C, SER123A, SER123C, SER126C, SER130A, SER130C, SER132A, SER132C, SER135A, SER135C, SER14C, SER15C, SER165A, SER165C, SER20A, SER20C, SER53A, SER60C, SER67A, SER72C, SER74C, SER89C, THR100C, THR103A, THR103C, THR13C, THR143A, THR143C, THR152A, THR152C, THR19C, THR33C, THR44C, THR47A, THR47C, THR61A, THR61C, THR75A, THR75C, TRP161A, TRP161C, VAL11A, VAL11C, VAL124C, VAL131A, VAL131C, VAL145A, VAL145C, VAL163A, VAL163C, VAL35A, VAL35C, VAL77A, VAL77C
• A-D: ARG136D, ASP101A, ASP150A, GLY137D, HIS108D
• A-E: ALA107A, ALA107E, ALA111A, ALA111E, ALA112A, ALA112E, ALA113A, ALA113E, ALA121A, ALA121E, ALA125A, ALA125E, ALA127A, ALA127E, ALA95A, ALA95E, ALA97A, ALA97E, ARG136A, ARG136E, ASN122A, ASN122E, GLN93A, GLN93E, GLY137A, GLY137E, GLY80A, GLY80E, GLY82A, GLY82E, GLY85A, GLY85E, GLY94A, GLY94E, GLY99A, GLY99E, HIS108A, HIS108E, HIS138A, HIS138E, LEU96A, LEU96E, PRO114A, PRO114E, PRO128A, PRO128E, PRO84A, PRO84E, SER102A, SER109A, SER109E, SER116A, SER116E, SER123A, SER123E, SER126A, SER126E, SER135A, SER135E, SER68A, SER68E, SER70A, SER70E, SER98A, SER98E, THR100A, THR100E, THR110A, THR110E, VAL124A, VAL124E
• B-C: ALA104B, ALA104C, ALA107C, ALA117B, ALA118B, ALA118C, ALA121C, ALA125B, ALA127B, ALA127C, ALA146B, ALA146C, ALA154B, ALA154C, ALA155B, ALA155C, ALA21B, ALA21C, ALA25C, ALA27B, ALA34B, ALA34C, ALA38C, ALA39C, ALA46B, ALA48B, ALA48C, ALA52C, ALA62B, ALA62C, ALA66C, ALA76B, ALA76C, ALA81B, ALA81C, ALA83B, ALA88B, ALA90B, ALA90C, ALA95B, ALA95C, ALA97B, ARG12B, ARG12C, ARG136B, ARG136C, ARG140B, ARG140C, ARG141B, ARG141C, ASN115B, ASN122C, ASN129B, ASN129C, ASN144B, ASN144C, ASN156B, ASN156C, ASN158B, ASN158C, ASN23C, ASN31B, ASN58B, ASP101B, ASP150B, ASP150C, ASP153B, ASP153C, ASP18B, ASP45B, ASP86B, GLN159B, GLN159C, GLN164C, GLN51C, GLN65C, GLN79C, GLN93C, GLU139B, GLU139C, GLY106B, GLY106C, GLY120C, GLY134B, GLY134C, GLY137B, GLY137C, GLY148C, GLY151B, GLY151C, GLY162B, GLY162C, GLY17B, GLY22C, GLY24C, GLY30B, GLY32B, GLY36C, GLY37C, GLY50B, GLY50C, GLY64B, GLY64C, GLY73B, GLY78B, GLY78C, GLY80C, GLY87B, GLY92B, GLY92C, GLY94C, HIS108C, HIS138B, HIS138C, HIS59B, ILE119B, ILE119C, ILE149B, ILE149C, LEU105B, LEU105C, LEU142B, LEU142C, LEU160B, LEU160C, LEU16B, LEU49B, LEU49C, LEU63B, LEU63C, MET157B, MET157C, PHE133B, PHE133C, PHE91B, PHE91C, PRO114B, PRO128B, PRO147B, PRO147C, SER102B, SER109C, SER116B, SER123B, SER123C, SER126B, SER130B, SER130C, SER132B, SER132C, SER135B, SER135C, SER14B, SER15B, SER20B, SER20C, SER53B, SER53C, SER60B, SER67C, SER72B, SER74B, SER89B, THR100B, THR103B, THR103C, THR13B, THR143B, THR143C, THR152B, THR152C, THR19B, THR33B, THR44B, THR47B, THR47C, THR61B, THR61C, THR75B, THR75C, TRP161B, TRP161C, VAL11B, VAL11C, VAL124B, VAL131B, VAL131C, VAL145B, VAL145C, VAL163B, VAL163C, VAL35B, VAL35C, VAL77B, VAL77C
• B-D: ALA107B, ALA107D, ALA111B, ALA111D, ALA112B, ALA112D, ALA113B, ALA113D, ALA121B, ALA121D, ALA125B, ALA125D, ALA127B, ALA127D, ALA95B, ALA95D, ALA97B, ALA97D, ARG136B, ARG136D, ASN122B, ASN122D, GLN93B, GLN93D, GLY137B, GLY137D, GLY80B, GLY80D, GLY82B, GLY82D, GLY94B, GLY94D, GLY99B, GLY99D, HIS108B, HIS108D, HIS138B, HIS138D, LEU96B, LEU96D, PRO114B, PRO114D, PRO128B, PRO128D, PRO84B, PRO84D, SER109B, SER109D, SER116D, SER123B, SER123D, SER126B, SER126D, SER135B, SER135D, SER68B, SER68D, SER70B, SER98B, SER98D, THR100B, THR100D, THR110B, THR110D, VAL124B, VAL124D
• C-E: ARG136E, ASP101C, ASP150C, ASP86C, GLN79E, GLN93E, GLY73C, GLY87C, HIS108E, ILE149C, SER72C