2OOX

crystal structure of the adenylate sensor from amp-activated protein kinase complexed with amp

• Total interactions analyzed: 15
• Total true interactions: 11
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 109
  • Norm. En. per Res.: -5.5763
• 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	-137.2689	-55.86	-648.721	-841.85	169	39	19	26552	4	31	29
A-G	-27.5073	1.5977	-142.615	-168.5246	64	8	0	5574	6	25	26
A-E	-27.914	-65.309	-111.791	-205.0141	57	9	4	4416	4	17	4
B-G	-166.7523	-62.873	-396.717	-626.3423	113	33	12	15044	3	29	23
B-E	-14.6298	-6.0864	-47.1968	-67.913	30	1	0	1822	0	4	3
G-C	-14.4417	-56.0433	-112.453	-182.938	55	3	4	4328	3	20	2
G-D	-5.2176	0.0	-39.2589	-44.4766	30	2	0	1680	0	3	3
G-E	0.0	0.0	-0.0673	-0.0673	8	0	0	18	0	4	5
C-D	-123.6629	-35.5138	-674.357	-833.5336	174	40	20	27164	3	34	30
C-E	-29.5631	-4.7237	-178.156	-212.4428	78	6	0	6638	1	29	28
D-E	-184.2226	-45.2805	-378.312	-607.8151	109	23	12	14422	0	28	21

Interface residues

• A-B: ALA214B, ALA266B, ALA267B, ALA268B, ALA276B, ALA279B, ALA291B, ALA462A, ALA468A, ALA472A, ALA478A, ALA515A, ALA567A, ARG282B, ARG449A, ARG457A, ARG471A, ARG475A, ARG491A, ARG500A, ASN242B, ASN244B, ASN258B, ASN263B, ASN269B, ASN295B, ASN450A, ASN536A, ASP297B, ASP461A, ASP493A, ASP532A, ASP550A, ASP555A, ASP564A, CYS239B, CYS528A, CYS566A, CYS571A, GLN207B, GLN222B, GLN271B, GLN474A, GLN479A, GLN520A, GLU206B, GLU211B, GLU223B, GLU237B, GLU464A, GLU518A, GLU523A, GLY455A, GLY460A, GLY477A, GLY488A, GLY527A, GLY537A, HIS235B, HIS264B, HIS284B, HIS453A, HIS551A, ILE212B, ILE240B, ILE465A, ILE497A, ILE517A, LEU216B, LEU221B, LEU224B, LEU226B, LEU232B, LEU236B, LEU241B, LEU261B, LEU262B, LEU265B, LEU275B, LEU277B, LEU466A, LEU467A, LEU473A, LEU519A, LEU521A, LEU531A, LEU556A, LEU563A, LEU565A, LEU569A, LEU573A, LYS225B, LYS228B, LYS238B, LYS294B, LYS451A, LYS484A, LYS489A, LYS498A, LYS534A, LYS557A, LYS572A, MET292B, MET494A, MET525A, MET530A, MET568A, PHE215B, PHE293B, PHE296B, PHE454A, PHE480A, PHE529A, PHE560A, PHE562A, PHE574A, PRO213B, PRO227B, PRO229B, PRO230B, PRO233B, PRO234B, PRO257B, PRO463A, PRO483A, PRO485A, PRO526A, PRO561A, SER205B, SER209B, SER218B, SER231B, SER243B, SER278B, SER492A, SER499A, SER535A, SER558A, SER559A, SER575A, THR210B, THR217B, THR220B, THR270B, THR280B, THR281B, THR289B, THR290B, THR481A, THR496A, TRP452A, TRP501A, TYR208B, TYR283B, TYR470A, TYR490A, TYR495A, TYR514A, TYR516A, TYR522A, TYR538A, VAL260B, VAL288B, VAL456A, VAL469A, VAL482A, VAL524A, VAL533A, VAL570A
• A-G: ALA515A, ALA567A, ALA65G, ARG33G, ARG508A, ASN512A, ASN53G, ASN66G, ASP147G, ASP149G, ASP38G, ASP540A, ASP554A, ASP555A, ASP564A, ASP62G, CYS506A, GLU151G, GLU155G, GLU509A, GLU64G, GLY150G, GLY153G, GLY537A, GLY552A, HIS505A, HIS544A, ILE157G, ILE35G, ILE503A, ILE541A, LEU34G, LEU49G, LEU556A, LEU563A, LEU565A, LYS511A, LYS539A, LYS557A, LYS67G, MET156G, MET553A, MET568A, PHE37G, PHE560A, PHE562A, PRO504A, PRO561A, SER154G, SER543A, SER558A, SER559A, SER63G, THR152G, THR513A, TRP452A, TRP61G, TYR514A, TYR516A, TYR538A, TYR542A, VAL148G, VAL158G, VAL36G
• A-E: ALA462A, ALA468A, ALA472A, ALA576A, ALA93E, ALA95E, ARG457A, ARG459A, ARG471A, ASN248E, ASP245E, ASP250E, ASP461A, CYS458A, CYS528A, CYS571A, GLN86E, GLU464A, GLU92E, GLU96E, GLY460A, GLY527A, HIS453A, ILE465A, ILE94E, LEU249E, LEU251E, LEU466A, LEU467A, LEU519A, LEU521A, LEU531A, LEU569A, LEU573A, LYS203E, LYS451A, LYS572A, LYS99E, MET525A, MET530A, PHE529A, PHE574A, PHE90E, PRO91E, SER247E, SER575A, SER87E, SER88E, SER89E, TYR205E, TYR246E, TYR470A, TYR84E, TYR85E, VAL456A, VAL469A, VAL570A
• B-G: ALA246B, ALA276B, ALA279B, ALA291B, ALA58G, ARG101G, ARG165G, ARG282B, ARG285B, ARG287G, ARG33G, ASN244B, ASN256B, ASN263B, ASN263G, ASN295B, ASN53G, ASN54G, ASN66G, ASP147G, ASP243G, ASP250B, ASP265G, ASP26G, ASP297B, ASP38G, ASP62G, GLN251B, GLN271B, GLU249B, GLU64G, GLY273B, HIS123G, HIS126G, HIS284B, HIS285G, ILE146G, ILE157G, ILE240B, ILE283G, ILE35G, ILE55G, LEU102G, LEU145G, LEU241B, LEU254B, LEU272B, LEU275B, LEU277B, LEU28G, LEU34G, LEU41G, LEU47G, LEU49G, LEU50G, LEU52G, LEU60G, LYS168G, LYS248B, LYS284G, LYS286B, LYS294B, LYS44G, MET125G, MET156G, MET172G, MET292B, PHE169G, PHE293B, PHE296B, PHE32G, PHE37G, PHE42G, PRO124G, PRO255B, PRO257B, PRO29G, PRO59G, SER159G, SER24G, SER252B, SER278B, SER286G, SER31G, SER46G, SER48G, SER63G, THR23G, THR245B, THR270B, THR280B, THR281B, THR289B, THR290B, THR30G, THR40G, THR45G, THR51G, TRP61G, TYR164G, TYR247B, TYR25G, TYR283B, TYR287B, VAL148G, VAL158G, VAL160G, VAL253B, VAL274B, VAL27G, VAL288B, VAL36G, VAL39G
• B-E: ALA267B, ALA268B, ALA93E, ALA95E, ASN248E, ASN269B, ASN295B, ASP243E, ASP245E, ASP250E, ASP297B, ASP98E, GLN242E, GLN271B, GLU92E, GLU96E, GLY244E, GLY273B, ILE94E, LEU272B, LEU275B, LYS294B, LYS44E, LYS99E, PHE296B, PRO91E, SER247E, THR270B, TYR246E, VAL274B
• G-C: ALA462C, ALA468C, ALA472C, ALA93G, ALA95G, ARG448C, ARG457C, ARG459C, ARG471C, ASN450C, ASP206G, ASP243G, ASP245G, ASP250G, ASP461C, CYS458C, CYS528C, CYS571C, GLN86G, GLU464C, GLU92G, GLU96G, GLY455C, GLY460C, GLY527C, HIS453C, ILE465C, ILE94G, LEU249G, LEU466C, LEU467C, LEU521C, LEU531C, LEU569C, LEU573C, LYS203G, LYS572C, LYS99G, MET530C, PHE529C, PHE574C, PHE90G, PRO91G, SER247G, SER575C, SER87G, SER88G, SER89G, TYR205G, TYR470C, TYR84G, TYR85G, VAL456C, VAL469C, VAL570C
• G-D: ALA267D, ALA268D, ALA93G, ALA95G, ASN248G, ASN269D, ASN295D, ASP243G, ASP245G, ASP250G, ASP297D, ASP98G, GLN242G, GLN271D, GLU92G, GLU96G, GLY244G, GLY273D, ILE94G, LEU272D, LEU275D, LYS294D, LYS44G, LYS99G, PHE296D, PRO91G, SER247G, THR270D, TYR246G, VAL274D
• G-E: ASP243E, ASP243G, LYS44E, LYS44G, LYS99E, LYS99G, PHE42E, PHE42G
• C-D: ALA214D, ALA266D, ALA267D, ALA268D, ALA276D, ALA279D, ALA291D, ALA462C, ALA468C, ALA472C, ALA478C, ALA515C, ALA549C, ALA567C, ARG282D, ARG448C, ARG449C, ARG457C, ARG471C, ARG475C, ARG491C, ARG500C, ASN219D, ASN242D, ASN244D, ASN258D, ASN263D, ASN269D, ASN295D, ASN450C, ASN487C, ASN536C, ASP297D, ASP461C, ASP493C, ASP532C, ASP550C, ASP555C, ASP564C, CYS239D, CYS528C, CYS566C, CYS571C, GLN207D, GLN222D, GLN271D, GLN474C, GLN479C, GLN520C, GLU206D, GLU211D, GLU223D, GLU237D, GLU464C, GLU518C, GLU523C, GLY455C, GLY477C, GLY488C, GLY527C, GLY537C, HIS235D, HIS259D, HIS264D, HIS284D, HIS453C, ILE212D, ILE240D, ILE465C, ILE497C, ILE517C, LEU216D, LEU221D, LEU224D, LEU226D, LEU232D, LEU236D, LEU241D, LEU261D, LEU262D, LEU265D, LEU272D, LEU275D, LEU277D, LEU466C, LEU467C, LEU473C, LEU519C, LEU521C, LEU531C, LEU556C, LEU563C, LEU565C, LEU569C, LEU573C, LYS225D, LYS228D, LYS238D, LYS294D, LYS451C, LYS484C, LYS489C, LYS498C, LYS534C, LYS557C, LYS572C, MET292D, MET494C, MET525C, MET530C, MET568C, PHE215D, PHE293D, PHE296D, PHE454C, PHE480C, PHE529C, PHE560C, PHE562C, PHE574C, PRO213D, PRO227D, PRO229D, PRO230D, PRO233D, PRO234D, PRO257D, PRO463C, PRO483C, PRO485C, PRO526C, SER205D, SER209D, SER218D, SER231D, SER243D, SER278D, SER492C, SER499C, SER535C, SER558C, SER559C, SER575C, THR210D, THR217D, THR245D, THR270D, THR280D, THR281D, THR289D, THR290D, THR481C, THR496C, THR548C, TRP452C, TRP501C, TYR208D, TYR283D, TYR470C, TYR490C, TYR495C, TYR514C, TYR516C, TYR522C, TYR538C, VAL260D, VAL288D, VAL456C, VAL469C, VAL482C, VAL486C, VAL524C, VAL533C, VAL570C
• C-E: ALA515C, ALA567C, ALA65E, ARG33E, ARG448C, ARG449C, ARG508C, ARG547C, ASN450C, ASN53E, ASN54E, ASN66E, ASP147E, ASP149E, ASP38E, ASP540C, ASP550C, ASP554C, ASP555C, ASP564C, ASP62E, CYS506C, GLU151E, GLU155E, GLU509C, GLU546C, GLU64E, GLY150E, GLY153E, GLY537C, GLY552C, HIS123E, HIS505C, HIS544C, HIS551C, ILE146E, ILE157E, ILE35E, ILE503C, ILE541C, LEU34E, LEU49E, LEU52E, LEU556C, LEU563C, LEU565C, LYS511C, LYS539C, LYS557C, LYS67E, MET125E, MET156E, MET553C, MET568C, PHE37E, PHE560C, PHE562C, PRO124E, PRO504C, PRO545C, PRO561C, SER154E, SER48E, SER543C, SER558C, SER559C, SER63E, THR152E, THR513C, TRP452C, TRP61E, TYR514C, TYR516C, TYR538C, TYR542C, VAL148E, VAL158E, VAL36E
• D-E: ALA246D, ALA276D, ALA279D, ALA291D, ALA58E, ARG101E, ARG165E, ARG282D, ARG285D, ARG287E, ARG33E, ASN244D, ASN256D, ASN263D, ASN295D, ASN53E, ASN54E, ASP147E, ASP149E, ASP243E, ASP250D, ASP265E, ASP26E, ASP38E, ASP62E, GLN251D, GLN271D, GLU249D, GLU64E, GLY273D, HIS123E, HIS126E, HIS284D, ILE146E, ILE157E, ILE240D, ILE35E, ILE55E, LEU102E, LEU103E, LEU145E, LEU241D, LEU254D, LEU272D, LEU275D, LEU277D, LEU28E, LEU34E, LEU41E, LEU47E, LEU49E, LEU50E, LEU52E, LEU60E, LYS168E, LYS248D, LYS286D, LYS294D, LYS44E, MET125E, MET156E, MET172E, MET292D, PHE169E, PHE293D, PHE296D, PHE32E, PHE37E, PHE42E, PRO124E, PRO255D, PRO257D, PRO29E, PRO59E, SER159E, SER243D, SER24E, SER252D, SER278D, SER286E, SER31E, SER46E, SER48E, SER63E, THR23E, THR245D, THR270D, THR280D, THR281D, THR289D, THR290D, THR30E, THR40E, THR45E, TRP61E, TYR164E, TYR247D, TYR25E, TYR283D, TYR287D, VAL148E, VAL158E, VAL160E, VAL253D, VAL274D, VAL27E, VAL288D, VAL36E, VAL39E