1XMI

crystal structure of human f508a nbd1 domain with atp

• Total interactions analyzed: 10
• Total true interactions: 7
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 121
  • Norm. En. per Res.: -2.2222
• 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	-17.0548	4.1387	-79.9577	-92.8738	46	8	0	3524	2	21	22
A-C	-12.8308	-26.8046	-87.2363	-126.8717	66	6	1	3742	2	37	42
A-D	-25.2616	26.3216	-269.942	-268.8819	121	6	5	11622	0	33	40
B-C	0.0	6.1407	-6.9268	-0.7861	21	0	0	456	0	15	12
B-D	0.0	2.2333	-39.0572	-36.8239	36	0	0	2145	0	22	30
B-E	-14.6744	36.9779	-261.113	-238.8095	118	3	8	10837	1	27	38
D-E	-23.6185	-0.4319	-29.539	-53.5895	41	1	0	1902	0	30	30

Interface residues

• A-B: ALA523B, ALA566A, ARG450A, ARG487A, ARG516B, ARG518B, ASP513B, ASP529B, ASP565A, ASP567A, GLU391A, GLU476A, GLU514B, GLU527B, GLU528B, GLY473A, GLY486A, HIS484A, ILE471A, ILE482A, ILE488A, ILE521B, ILE530B, ILE539B, LEU526B, LEU568A, LEU594B, LEU671B, LYS481A, LYS483A, LYS503B, LYS522B, LYS532B, LYS564A, MET472A, SER388A, SER485A, SER511A, SER519B, SER531B, THR389A, THR390A, TYR515B, TYR517B, VAL510A, VAL520B
• A-C: ALA523A, ALA523C, ALA596A, ALA596C, ALA613A, ARG450A, ARG516A, ARG516C, ARG518C, ARG600A, ARG668C, ASN597A, ASN597C, ASP513A, ASP513C, ASP567A, ASP614A, CYS590A, CYS590C, CYS592A, CYS592C, GLN452A, GLN525C, GLU449A, GLU514A, GLU514C, GLU527C, GLU585C, GLU588A, GLU588C, GLU608C, GLY451A, HIS609C, ILE448A, LEU453A, LEU594A, LEU594C, LYS522C, LYS584C, LYS593A, LYS593C, LYS598A, LYS611A, LYS611C, LYS612A, LYS612C, LYS615A, MET595A, MET595C, PHE587C, PHE630A, SER388A, SER519A, SER519C, SER589A, SER589C, SER631A, THR389A, THR390A, THR599A, THR629A, TYR515A, TYR515C, VAL520A, VAL520C, VAL562A
• A-D: ALA508A, ALA534D, ALA561A, ALA566A, ALA655D, ARG487A, ARG553D, ARG555D, ARG560A, ARG658D, ARG667D, ARG668D, ASN505A, ASN659D, ASP529D, ASP572A, ASP579D, ASP639D, CYS491A, GLN493A, GLN552D, GLN634D, GLN637D, GLU402A, GLU403A, GLU407A, GLU474A, GLU476A, GLU504A, GLU528D, GLU543A, GLU583D, GLU608D, GLU656A, GLU656D, GLU664D, GLU672D, GLY404A, GLY406A, GLY437A, GLY473A, GLY486A, GLY500A, GLY509A, GLY542A, GLY544A, GLY545A, GLY550D, GLY646D, HIS484A, HIS609D, ILE471A, ILE488A, ILE497A, ILE506A, ILE507A, ILE539D, ILE546D, ILE661D, LEU408A, LEU435A, LEU436A, LEU468A, LEU475A, LEU541A, LEU548D, LEU568A, LEU570A, LEU578D, LEU581D, LEU644D, LEU662D, LEU666D, LEU671D, LYS532D, LYS564A, LYS584D, LYS606D, LYS611D, LYS643D, MET469A, MET470A, MET472A, MET498A, MET607D, MET645D, PHE405A, PHE433A, PHE490A, PHE494A, PHE533D, PHE630D, PHE640D, PHE650D, PHE669D, PRO499A, PRO638D, SER431A, SER434A, SER489A, SER492A, SER495A, SER549D, SER557A, SER605D, SER641D, SER642D, SER649D, SER660D, SER670D, THR438A, THR465A, THR501A, THR547D, THR582D, THR663D, THR665D, TRP401A, TRP496A, VAL510A, VAL580D
• B-C: ARG450C, ARG668B, GLN452C, GLN525B, GLU391C, GLU449C, GLU585B, GLU588B, GLU608B, GLY486C, LEU581B, LYS447C, LYS483C, LYS584B, LYS593B, LYS612B, LYS615C, PHE669B, SER485C, THR389C, THR390C
• B-D: ALA508B, ALA523D, ARG487B, ARG516B, ARG518B, ARG518D, ARG667D, ARG668D, ASP513B, ASP565B, GLN525D, GLU514B, GLU527D, GLU528D, GLU585D, GLU588D, GLU672D, GLY509B, ILE507B, ILE586D, LEU581D, LEU671D, LYS503B, LYS522D, LYS593D, PHE669D, SER511B, SER519D, SER589D, SER670D, THR582D, TYR512B, TYR515B, TYR515D, TYR517B, VAL510B
• B-E: ALA508B, ALA561B, ALA566B, ALA655E, ARG487B, ARG553B, ARG560B, ARG658E, ARG667E, ARG668E, ASN505B, ASN659E, ASP529E, ASP572B, ASP579E, ASP639E, ASP648E, ASP651E, CYS491B, CYS647E, GLN493B, GLN552E, GLN634E, GLN637E, GLU402B, GLU403B, GLU407B, GLU410B, GLU474B, GLU476B, GLU504B, GLU528E, GLU583E, GLU608E, GLU656E, GLU664E, GLY404B, GLY406B, GLY437B, GLY461B, GLY473B, GLY486B, GLY500B, GLY509B, HIS484B, HIS609E, ILE471B, ILE488B, ILE497B, ILE506B, ILE507B, ILE546E, ILE661E, LEU408B, LEU436B, LEU468B, LEU475B, LEU541B, LEU541E, LEU548E, LEU568B, LEU570B, LEU578E, LEU581E, LEU644E, LEU662E, LEU666E, LEU671E, LYS411B, LYS532E, LYS564B, LYS584E, LYS606E, LYS611E, LYS643E, MET469B, MET472B, MET498B, MET607E, MET645E, PHE405B, PHE433B, PHE490B, PHE494B, PHE533E, PHE630E, PHE640E, PHE650E, PHE669E, PRO499B, PRO638E, SER431B, SER434B, SER466B, SER489B, SER492B, SER495B, SER549E, SER557B, SER605E, SER641E, SER642E, SER649E, SER660E, SER670E, THR438B, THR465B, THR501B, THR547E, THR582E, THR663E, THR665E, TRP401B, TRP496B, TYR577B, VAL510B, VAL540B, VAL580E
• D-E: ALA534E, ALA596D, ALA613D, ARG450D, ARG518E, ASN538E, ASN597D, ASN635D, ASP614D, CYS592D, GLN452D, GLU449D, GLU514E, GLU527E, GLU528E, GLU535E, GLU588D, GLU608D, GLU632D, GLY451D, HIS609D, ILE530E, ILE616D, LEU453D, LEU610D, LEU671E, LYS503E, LYS522E, LYS532E, LYS536E, LYS593D, LYS611D, LYS612D, LYS615D, PHE533E, PHE630D, SER531E, SER631D, THR629D, TYR512E, TYR515E