2R1D

crystal structure of rat neurexin 1beta in the ca2+ containing form

• Total interactions analyzed: 45
• Total true interactions: 16
• Strongest Interaction:
  • Chains: A-F
  • Int. Res.: 37
  • Norm. En. per Res.: -3.0545
• Hub Node: B(5)

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	-19.5456	-29.3129	-100.58	-149.4384	54	2	0	4522	2	7	5
A-F	-21.8253	-28.9791	-62.2104	-113.0147	37	2	2	2244	2	9	11
A-I	0.0	-4.723	-58.3439	-63.0669	49	2	2	3139	0	10	9
B-D	0.0	0.0	-0.0033	-0.0033	2	0	0	3	0	0	0
B-E	-20.9688	-29.0099	-66.0183	-115.997	47	3	2	2541	2	11	13
B-F	-4.4751	-12.1683	-82.2557	-98.8991	45	3	0	3020	0	6	11
B-G	-19.5107	-26.3366	-91.5751	-137.4224	54	5	1	4135	1	11	7
B-H	-19.6356	-45.7992	-56.7458	-122.1806	43	4	1	2822	4	6	6
C-D	-24.6821	-32.0057	-93.855	-150.5427	52	5	0	4296	2	7	4
D-E	-21.894	-28.3028	-87.2012	-137.398	51	2	1	3829	1	9	8
D-F	0.0	-37.3786	-64.2873	-101.6659	38	2	0	2507	3	7	5
D-I	-2.5144	0.0	-36.5007	-39.0151	29	3	1	1971	0	6	3
E-F	-25.9	-27.7494	-93.2002	-146.8496	53	4	0	4151	3	7	4
F-I	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	2	2
G-H	-26.3932	-35.4733	-94.5768	-156.4434	53	6	0	4142	4	7	4
H-W	-13.3931	3.5905	-63.4855	-73.2881	31	3	3	2633	0	3	5

Interface residues

• A-B: ALA165A, ALA165B, ALA64B, ARG134B, ARG59A, ARG59B, ARG63B, ASN107A, ASN162A, ASN162B, ASN188B, ASN57A, ASN57B, ASP58B, ASP91A, GLN157B, GLN164B, GLY109A, GLY88A, GLY88B, GLY90A, ILE160A, ILE160B, LEU158A, LEU158B, LEU89A, LEU89B, LYS53A, PHE161A, PHE161B, PRO55A, PRO55B, PRO56A, PRO56B, PRO60B, SER163A, SER163B, SER61A, SER61B, SER85A, SER85B, SER86A, SER86B, SER87A, SER87B, THR110A, THR159A, THR159B, THR166A, THR62B, TRP54A, TRP54B, TYR92A, VAL108A
• A-F: ALA114F, ALA139F, ALA154F, ARG151F, ARG156A, ASN107A, ASN119F, ASN138F, ASP111A, ASP111F, ASP112A, ASP112F, ASP91A, GLN157A, GLN157F, GLU116F, GLU150F, GLY109A, GLY155A, GLY155F, GLY88A, GLY90A, ILE113A, ILE113F, ILE115F, ILE149F, LEU158A, LEU89A, LYS105A, PRO153A, PRO153F, SER118F, THR110A, THR159A, TYR152F, VAL108A, VAL148F
• A-I: ALA154A, ALA64I, ALA68I, ARG131I, ARG134I, ARG151A, ARG156A, ARG63I, ARG66I, ASN119A, ASN138A, ASN138I, ASN162I, ASN188I, ASP65I, GLN142I, GLN157A, GLN164I, GLN99A, GLU116A, GLU117A, GLU150A, GLY136I, GLY137A, GLY155A, GLY189I, ILE115A, ILE149A, ILE160I, LYS101A, LYS191I, PHE161I, PRO147A, PRO153A, PRO60I, SER118A, SER135I, SER61I, THR133I, THR140A, THR140I, THR159I, THR62I, TRP146A, TYR152A, TYR152I, TYR186I, VAL148A, VAL148I
• B-D: ALA154B, GLY213D
• B-E: ALA114B, ALA139B, ALA154B, ALA154E, ARG151B, ARG156B, ARG156E, ARG82E, ASN107E, ASN119B, ASN138B, ASP111B, ASP111E, ASP112B, ASP112E, ASP91E, GLN157B, GLN157E, GLN176E, GLN99B, GLU116B, GLU150B, GLY109E, GLY137B, GLY155B, GLY155E, GLY88E, GLY90E, HIS98E, ILE113B, ILE113E, ILE115B, ILE149B, ILE160E, LEU158E, LEU89E, LYS101B, LYS105E, PRO147B, PRO153B, SER118B, THR110E, THR159E, TYR152B, TYR92E, VAL108E, VAL148B
• B-F: ALA139B, ALA139F, ALA154B, ALA64B, ALA64F, ARG134B, ARG134F, ARG151B, ARG151F, ARG156B, ARG156F, ARG63B, ARG63F, ASN138B, ASN138F, ASP65B, ASP65F, GLN157F, GLU150B, GLU150F, GLY136B, GLY136F, GLY137B, GLY137F, GLY155B, GLY155F, ILE160B, PRO153B, PRO153F, SER135B, SER135F, THR133B, THR133F, THR140B, THR140F, THR159B, THR159F, THR62B, THR62F, TYR152B, TYR152F, TYR186B, TYR186F, VAL148B, VAL148F
• B-G: ALA196B, ALA197B, ALA201B, ALA204B, ALA64G, ARG134G, ARG156G, ARG210B, ARG59G, ARG63G, ARG66G, ASN162G, ASN188G, ASN194B, ASN199B, ASN57G, ASP200B, ASP58G, ASP65G, GLN157G, GLN164G, GLU198B, GLU214B, GLY136G, GLY184B, GLY189G, GLY207B, GLY213B, GLY38B, ILE160G, ILE167G, ILE205B, LEU158G, LEU190G, LEU193B, LEU211B, LYS191B, MET195B, PHE161G, PRO60G, SER135G, SER163G, SER61G, THR159G, THR39B, THR40B, THR62G, TRP54G, TYR186G, TYR187G, TYR41B, TYR52G, VAL206B, VAL212B
• B-H: ARG156H, ARG210B, ARG82H, ASN107H, ASN162H, ASN208B, ASP111H, ASP112H, ASP91H, GLN157H, GLN181B, GLY109H, GLY180B, GLY207B, GLY213B, GLY46B, GLY47B, GLY48B, GLY88H, GLY90H, HIS36B, ILE160H, ILE205B, ILE42B, LEU158H, LEU211B, LEU89H, LYS172B, LYS45B, PHE161H, PHE43B, SER163H, SER44B, SER85H, SER87H, THR110H, THR159H, THR40B, TYR92H, VAL108H, VAL206B, VAL209B, VAL212B
• C-D: ALA165C, ALA165D, ALA64D, ARG134D, ARG59C, ARG59D, ARG63D, ASN107C, ASN162C, ASN162D, ASN188D, ASN57C, ASN57D, ASP58D, ASP91C, GLN157D, GLN164D, GLY109C, GLY88C, GLY90C, ILE160C, ILE160D, LEU158C, LEU158D, LEU89C, LEU89D, LYS53C, PHE161C, PHE161D, PRO55C, PRO55D, PRO56C, PRO56D, PRO60D, SER163C, SER163D, SER61C, SER61D, SER85C, SER86C, SER86D, SER87C, SER87D, THR110C, THR159C, THR159D, THR166C, THR62D, TRP54C, TRP54D, TYR92C, VAL108C
• D-E: ALA196D, ALA197D, ALA201D, ALA204D, ALA64E, ARG134E, ARG210D, ARG59E, ARG63E, ARG66E, ASN162E, ASN188E, ASN194D, ASN199D, ASN57E, ASP200D, ASP58E, ASP65E, GLN157E, GLN164E, GLU198D, GLY136E, GLY189E, GLY213D, GLY38D, ILE160E, ILE167E, ILE205D, LEU158E, LEU190E, LEU193D, LEU211D, LYS191D, MET195D, MET195E, PHE161E, PRO60E, SER135E, SER163E, SER61E, THR159E, THR39D, THR40D, THR62E, TRP54E, TYR186E, TYR187E, TYR41D, TYR52E, VAL206D, VAL212D
• D-F: ARG156F, ARG210D, ASN107F, ASN162F, ASN208D, ASP111F, ASP91F, GLN157F, GLN181D, GLY109F, GLY207D, GLY213D, GLY46D, GLY47D, GLY48D, GLY88F, GLY90F, ILE160F, ILE205D, ILE42D, LEU158F, LEU211D, LEU89F, LYS172D, LYS45D, PHE161F, PHE43D, SER44D, SER85F, SER87F, THR110F, THR159F, TYR41D, TYR92F, VAL108F, VAL206D, VAL209D, VAL212D
• D-I: ALA154I, ASN107I, ASN123D, ASN162I, ASP111I, ASP112I, ASP124D, ASP91I, GLN157I, GLN75D, GLN99D, GLY100D, GLY109I, GLY125D, GLY90I, ILE121D, ILE122D, ILE160I, LEU158I, LEU89I, LYS101D, LYS126D, LYS76D, THR110I, THR159I, THR73D, TYR92I, VAL108I, VAL74D
• E-F: ALA165E, ALA64F, ARG134F, ARG156F, ARG59E, ARG59F, ARG63F, ASN107E, ASN162E, ASN162F, ASN188F, ASN202E, ASN57E, ASN57F, ASP58E, ASP58F, ASP91E, GLN157F, GLN164F, GLY109E, GLY88E, GLY90E, ILE160E, ILE160F, LEU158E, LEU158F, LEU89E, LEU89F, LYS53E, PHE161E, PHE161F, PRO55E, PRO55F, PRO56E, PRO56F, PRO60F, SER163E, SER163F, SER61E, SER61F, SER85E, SER86E, SER86F, SER87E, SER87F, THR110E, THR159E, THR159F, THR166E, THR62F, TRP54E, TRP54F, VAL108E
• F-I: ARG59I, HIS98F
• G-H: ALA165G, ALA64H, ARG134H, ARG156G, ARG156H, ARG59G, ARG59H, ARG63H, ASN107G, ASN162G, ASN162H, ASN188H, ASN202G, ASN57G, ASN57H, ASP58H, ASP91G, GLN157H, GLN164H, GLY109G, GLY88G, GLY90G, ILE160G, ILE160H, LEU158G, LEU158H, LEU89G, LEU89H, LYS53G, PHE161G, PHE161H, PRO55G, PRO55H, PRO56G, PRO56H, PRO60H, SER163G, SER163H, SER61G, SER61H, SER85G, SER86G, SER86H, SER87G, THR110G, THR159G, THR159H, THR166G, THR62H, TRP54G, TRP54H, TYR92G, VAL108G
• H-W: ALA196H, ALA197H, ALA204H, ALA6W, ARG210H, ASN194H, ASN199H, ASN208H, ASP200H, GLN49H, GLU198H, GLY207H, GLY48H, GLY5W, HIS10W, HIS7W, HIS8W, ILE203H, ILE205H, ILE42H, ILE50H, ILE9W, LEU193H, LEU211H, LEU4W, MET195H, SER44H, THR39H, TYR41H, VAL206H, VAL209H