3OFS

dynamic conformations of the cd38-mediated nad cyclization captured using multi-copy crystallography

• Total interactions analyzed: 15
• Total true interactions: 11
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 7
  • Norm. En. per Res.: -4.3667
• 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	-9.7583	-31.6297	-99.4203	-140.8083	62	2	0	4116	3	37	35
A-C	-42.0776	-6.478	-116.137	-164.6926	51	4	0	4341	0	16	13
A-E	-16.8193	7.6666	-75.6362	-84.7889	42	4	0	3085	1	15	18
B-C	-9.4623	-2.9602	-133.779	-146.2015	66	4	0	5376	3	32	33
B-D	-9.4127	-16.5775	-4.5766	-30.5668	7	1	0	146	2	4	3
C-D	-16.7138	55.1869	-104.757	-66.2839	67	2	0	4612	0	35	39
C-E	0.0	0.0	-9.9356	-9.9356	19	0	0	535	0	5	6
C-F	0.0	-0.2235	-12.7558	-12.9793	27	0	0	1116	0	16	15
D-E	-20.7464	-2.903	-99.1665	-122.816	43	3	0	3562	0	11	9
D-F	-9.9394	-24.2531	-99.7345	-133.927	63	4	0	4177	5	32	32
E-F	-9.0263	0.543	-103.497	-111.9803	62	14	0	4843	1	27	22

Interface residues

• A-B: ALA88B, ARG194A, ARG269A, ARG78B, ASN182A, ASN229A, ASN270A, ASP100A, ASP105A, ASP164B, ASP219A, ASP81B, ASP87B, CYS180A, CYS82B, CYS99A, GLN83B, GLU103A, GLU104A, GLU162B, GLU76B, GLY91B, HIS228A, HIS79B, HIS97A, HIS97B, ILE101A, ILE265A, ILE266A, ILE94B, LEU112B, LEU230A, LYS111B, LYS167B, LYS190A, LYS218A, LYS268A, LYS90B, LYS96B, MET77B, PHE163A, PHE163B, PRO108B, PRO232A, PRO75B, SER166B, SER181A, SER224A, SER264A, SER267A, SER84B, SER95B, THR102A, THR165B, THR191A, THR71B, TRP86B, VAL187A, VAL225A, VAL68B, VAL80B, VAL85B
• A-C: ALA132C, ARG247C, ARG251C, ARG280C, ARG47A, ASN169A, ASN277C, ASP130C, ASP164A, ASP179A, ASP249C, ASP252C, CYS254C, CYS275C, GLN134C, GLN137C, GLN139C, GLN171A, GLN48A, GLU162A, GLU239C, GLU248C, GLY246C, HIS133C, HIS244C, HIS97A, ILE128C, ILE243C, ILE278C, LEU123C, LEU131C, LEU208C, LEU253C, LYS167A, LYS178A, LYS276C, MET207C, PHE135C, PHE163A, PRO281C, SER172A, SER250C, THR136C, THR165A, THR49A, TRP241C, TRP46A, TRP50A, TYR279C, VAL138C, VAL242C
• A-E: ARG127A, ARG212A, ARG251A, ARG280A, ARG47E, ARG58E, ASN169E, ASP209A, ASP249A, ASP252A, ASP256A, GLN171E, GLU248A, GLU61E, GLY210A, GLY245A, GLY54E, HIS244A, ILE128A, ILE168E, ILE215A, LEU131A, LEU253A, LYS167E, LYS214A, LYS57E, PHE216A, PHE59E, PRO257A, PRO53E, PRO60E, SER172E, SER211A, SER213A, SER250A, THR258A, THR49E, THR55E, THR56E, TRP50E, TYR170E, VAL242A
• B-C: ALA199B, ALA199C, ALA200B, ALA200C, ARG140B, ARG140C, ARG78B, ARG78C, ASN120B, ASN120C, ASP141B, ASP141C, ASP202B, ASP202C, CYS119B, CYS119C, CYS201B, CYS201C, GLN115B, GLN115C, GLN137B, GLN139B, GLN139C, GLN231B, GLN231C, GLN236B, GLN236C, GLU198C, GLU233B, GLU233C, GLU76B, GLU76C, HIS205C, HIS74B, HIS74C, HIS79C, ILE122B, ILE122C, ILE73B, LYS121B, LYS121C, LYS234B, LYS234C, MET142B, MET142C, MET77B, MET77C, PHE143B, PRO118B, PRO118C, PRO232B, PRO232C, PRO75B, PRO75C, THR114C, THR116B, THR116C, THR237C, VAL117B, VAL117C, VAL138B, VAL203B, VAL203C, VAL204C, VAL235B, VAL235C
• B-D: ARG47D, ASN270B, GLN236B, GLU233B, LYS167D, SER166D, THR165D
• C-D: ALA88D, ARG194C, ARG269C, ARG47D, ASN182C, ASN229C, ASN270C, ASP100C, ASP100D, ASP105C, ASP105D, ASP164D, ASP219C, ASP81D, ASP87D, CYS180C, CYS82D, CYS99C, GLN231C, GLN83D, GLU103C, GLU104C, GLU104D, GLU162D, GLU198C, GLU233C, GLY223C, GLY91D, HIS228C, HIS79D, HIS97C, HIS97D, ILE101C, ILE265C, ILE266C, ILE271C, ILE94D, LEU112D, LEU230C, LEU64D, LYS111D, LYS167D, LYS190C, LYS218C, LYS268C, LYS90D, LYS96D, PHE163C, PHE163D, PRO108D, PRO232C, SER166D, SER181C, SER224C, SER264C, SER267C, SER84D, SER95D, THR102C, THR102D, THR165D, TRP176C, TRP46D, TRP86D, VAL227C, VAL80D, VAL85D
• C-E: ARG140E, ARG269C, ARG280E, ASN270C, GLN137E, GLN139E, GLN272C, GLU263C, ILE271C, LYS260C, LYS268C, PHE135E, PHE273C, PRO232C, PRO281E, SER264C, SER267C, TYR279E, VAL138E
• C-F: ARG78F, ASP217C, ASP219C, ASP256C, CYS82F, GLU261C, GLU263C, GLU72F, GLU76F, HIS74F, HIS79F, ILE259C, ILE265C, ILE73F, LEU262C, LYS214C, LYS218C, LYS260C, LYS268C, LYS69F, MET77F, PRO257C, PRO75F, SER264C, THR258C, THR71F, VAL68F
• D-E: ALA132E, ARG251E, ARG280E, ARG47D, ASN277E, ASP130E, ASP164D, ASP179D, ASP252E, CYS180D, CYS254E, CYS275E, CYS99D, GLN134E, GLN139E, GLN171D, GLN255E, GLN48D, GLU239E, HIS133E, HIS244E, HIS97D, ILE128E, ILE243E, ILE278E, LEU131E, LEU253E, LYS178D, LYS276E, MET207E, PHE135E, PRO281E, SER250E, SER274E, SER51D, THR136E, THR49D, TRP241E, TRP46D, TRP50D, TYR279E, VAL138E, VAL242E
• D-F: ARG177D, ARG194D, ARG269D, ARG78F, ASN182D, ASN229D, ASN270D, ASP100D, ASP100F, ASP105D, ASP105F, ASP164F, ASP219D, ASP81F, ASP87F, CYS82F, CYS99D, GLN231D, GLN83F, GLU103D, GLU104D, GLU104F, GLU162F, GLU198D, GLU233D, GLY91F, HIS228D, HIS79F, HIS97D, HIS97F, ILE101D, ILE265D, ILE266D, ILE271D, ILE94F, LEU112F, LEU230D, LYS111F, LYS167F, LYS190D, LYS218D, LYS268D, LYS90F, LYS96F, PHE163F, PRO108F, PRO232D, SER166F, SER181D, SER264D, SER267D, SER84F, SER95F, THR102D, THR165F, THR191D, TRP176D, TRP86F, VAL187D, VAL225D, VAL227D, VAL80F, VAL85F
• E-F: ALA199E, ALA199F, ALA200E, ALA200F, ARG140E, ARG78F, ASN120E, ASN120F, ASN270F, ASP141E, ASP141F, ASP202E, ASP202F, CYS119E, CYS119F, CYS201E, CYS201F, GLN115E, GLN115F, GLN139E, GLN231E, GLN231F, GLN236E, GLN236F, GLU198E, GLU198F, GLU233E, GLU233F, GLU76E, GLU76F, HIS205E, HIS205F, HIS74E, HIS79E, ILE122E, ILE122F, LYS121E, LYS121F, LYS234E, LYS234F, MET142E, MET142F, MET77E, MET77F, PHE143E, PHE143F, PRO118E, PRO118F, PRO232E, PRO232F, PRO75E, PRO75F, THR116E, THR116F, VAL117E, VAL117F, VAL138E, VAL138F, VAL203E, VAL203F, VAL235E, VAL235F