3ZX3

crystal structure and domain rotation of ntpdase1 cd39

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 109
  • Norm. En. per Res.: -1.9972
• Hub Node: A(1)

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	-22.6386	-46.2447	-148.815	-217.6983	109	21	1	8321	4	20	19
B-C	-95.9328	109.6566	-85.7427	-72.0188	150	34	1	11332	6	52	60
C-D	0.0	-38.0857	-139.829	-177.9147	115	7	0	7737	3	22	18

Interface residues

• A-B: ALA132A, ALA145A, ALA166A, ALA176A, ALA231A, ALA231B, ALA343B, ARG135A, ARG135B, ARG138A, ARG138B, ARG303A, ARG303B, ASN226A, ASN226B, ASN333A, ASN333B, ASN334B, ASN345A, ASN345B, ASP146A, CYS254A, CYS254B, CYS300B, CYS337A, CYS337B, GLN143A, GLN172A, GLN237A, GLN237B, GLN263B, GLN267B, GLN341A, GLN341B, GLU140A, GLU140B, GLU173A, GLU174A, GLU230A, GLU230B, GLU233A, GLU233B, GLU305B, GLY171A, GLY346A, GLY346B, HIS250A, HIS250B, HIS336A, HIS336B, ILE168A, ILE169A, ILE331B, LEU136A, LEU136B, LEU149A, LEU225B, LEU229A, LEU229B, LEU236A, LEU253A, LEU253B, LYS142A, LYS142B, LYS167A, LYS302B, LYS330B, MET139A, MET139B, PHE252A, PHE252B, PHE304B, PHE332B, PHE344A, PHE344B, PHE348A, PHE348B, PRO232A, PRO232B, PRO299B, PRO338A, PRO338B, PRO350A, PRO350B, PRO351A, PRO351B, SER141A, SER227A, SER251A, SER251B, SER335B, SER340A, SER340B, THR170A, THR228A, THR228B, THR234A, THR234B, THR246A, THR249A, THR298B, THR301B, TYR127A, TYR255A, TYR255B, TYR339A, TYR339B, VAL347A, VAL347B
• B-C: ALA176C, ALA210C, ALA358C, ALA373B, ALA373C, ALA400B, ALA400C, ARG115B, ARG115C, ARG303C, ASN374B, ASN389C, ASN448B, ASN448C, ASN61B, ASN61C, ASP212C, ASP367B, ASP367C, ASP375B, ASP446B, ASP446C, CYS108B, CYS108C, CYS84B, CYS84C, GLN219C, GLN267C, GLN270C, GLN80B, GLN80C, GLN85B, GLN85C, GLU107B, GLU107C, GLU114B, GLU114C, GLU174C, GLU396B, GLU396C, GLU397B, GLU397C, GLU407B, GLU407C, GLU82B, GLU82C, GLU83B, GLU83C, GLY171C, GLY175C, GLY178C, GLY214C, GLY285B, GLY285C, GLY357C, GLY450C, HIS250C, HIS3B, HIS59B, HIS59C, HIS5B, ILE220C, ILE64B, ILE64C, LEU211C, LEU213C, LEU410B, LEU410C, LEU62B, LEU62C, LEU81B, LEU81C, LYS110B, LYS110C, LYS287B, LYS287C, LYS306C, LYS330C, LYS370B, LYS370C, LYS371B, LYS371C, LYS393B, LYS393C, LYS399B, LYS399C, LYS406B, LYS406C, LYS408B, LYS408C, LYS443B, LYS443C, LYS87B, LYS87C, MET111B, MET111C, MET372B, MET372C, PHE252C, PHE304C, PHE359C, PHE362C, PHE364B, PHE364C, PHE368B, PHE368C, PRO284B, PRO284C, PRO394B, PRO394C, PRO403B, PRO403C, SER112B, SER112C, SER217C, SER251C, SER360C, SER376B, SER392C, SER401B, SER401C, SER447B, THR218C, THR221C, THR249C, THR404B, THR404C, TRP179C, TRP395B, TRP395C, TRP451C, TYR363B, TYR363C, TYR402B, TYR402C, TYR409B, TYR409C, TYR413B, TYR413C, TYR428C, TYR63B, TYR63C, VAL365B, VAL365C, VAL398B, VAL398C, VAL405B, VAL405C, VAL86B, VAL86C
• C-D: ALA132C, ALA132D, ALA231C, ALA231D, ARG135C, ARG135D, ARG138C, ARG138D, ARG303C, ARG303D, ASN226C, ASN226D, ASN333C, ASN333D, ASN334C, ASN334D, ASN345C, ASN345D, ASP244C, ASP244D, CYS254C, CYS254D, CYS300C, CYS300D, CYS337C, CYS337D, GLN143C, GLN172C, GLN172D, GLN237C, GLN237D, GLN263C, GLN263D, GLN341C, GLU140C, GLU140D, GLU230C, GLU230D, GLU233C, GLU233D, GLY171C, GLY171D, GLY346C, GLY346D, HIS250C, HIS250D, HIS336C, HIS336D, ILE168C, ILE168D, ILE169C, ILE169D, ILE331C, ILE331D, LEU136C, LEU136D, LEU137C, LEU229C, LEU229D, LEU236C, LEU236D, LEU253C, LEU253D, LYS142C, LYS142D, LYS302C, LYS302D, LYS330C, MET134C, MET134D, MET139C, MET139D, PHE252C, PHE252D, PHE304C, PHE304D, PHE332C, PHE332D, PHE344C, PHE344D, PHE348C, PHE348D, PRO232C, PRO232D, PRO299C, PRO299D, PRO338C, PRO338D, PRO351C, SER141C, SER141D, SER227C, SER227D, SER235C, SER235D, SER251C, SER251D, SER335C, SER335D, SER340C, SER340D, THR170C, THR170D, THR228C, THR228D, THR234C, THR234D, THR246C, THR246D, TYR255C, TYR255D, TYR339C, TYR339D, VAL347C, VAL347D