3G4L

crystal structure of human phosphodiesterase 4d with roflumilast

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 31
  • Norm. En. per Res.: -5.6992
• 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	-38.0884	-65.2113	-181.43	-284.7297	92	12	3	8010	4	20	6
A-C	-65.8184	-136.217	-187.57	-389.6054	107	8	0	6846	12	64	80
A-D	-27.4106	-104.8056	-44.4576	-176.6738	31	4	0	1278	10	22	7
B-C	0.0	-46.7	-22.0558	-68.7558	18	1	0	832	3	24	3
B-D	-61.6764	-146.1507	-182.162	-389.9891	116	14	0	7274	9	66	85
C-D	-32.9533	-61.3723	-156.033	-250.3586	85	11	3	7096	3	21	6

Interface residues

• A-B: ALA386A, ALA386B, ALA401A, ALA401B, ARG423A, ARG423B, ARG427A, ARG427B, ASN380A, ASN380B, ASN382A, ASN382B, ASN390A, ASN390B, ASN397A, ASN397B, ASP391A, ASP391B, ASP432A, ASP432B, GLN376A, GLN376B, GLN408A, GLN408B, GLN424A, GLN424B, GLU384A, GLU384B, GLU396A, GLU396B, GLU519A, GLU519B, GLY403A, GLY403B, HIS398A, HIS398B, HIS399A, HIS399B, ILE365A, ILE379A, ILE379B, ILE431A, ILE431B, LEU378A, LEU378B, LEU385A, LEU385B, LEU387A, LEU387B, LEU395A, LEU395B, LEU400A, LEU400B, LEU406B, LEU407A, LEU407B, LEU435A, LEU435B, LYS405A, LYS405B, LYS420A, LYS420B, LYS421A, LYS428A, LYS428B, LYS441A, LYS441B, MET388A, MET388B, MET518A, MET518B, PHE377B, PHE404A, PHE404B, SER383A, SER383B, SER392A, SER392B, SER393A, SER393B, THR381A, THR381B, TYR389A, TYR389B, VAL394A, VAL394B, VAL402A, VAL402B, VAL430A, VAL430B, VAL434A, VAL434B
• A-C: ALA321A, ALA321C, ALA386A, ALA386C, ALA401C, ARG282A, ARG282C, ARG508A, ARG508C, ARG512A, ARG512C, ARG514A, ARG514C, ARG516A, ARG516C, ASN281A, ASN281C, ASN380A, ASN380C, ASN382A, ASN382C, ASN411A, ASN411C, ASP306A, ASP306C, ASP317A, ASP317C, ASP322A, ASP322C, ASP369A, ASP369C, ASP511A, ASP511C, CYS412A, CYS412C, GLN408A, GLN408C, GLU316A, GLU316C, GLU384A, GLU384C, GLU409A, GLU409C, GLU410A, GLU410C, GLU513C, GLU515A, GLU515C, GLY280A, GLY280C, GLY517A, GLY517C, HIS318A, HIS318C, HIS320A, HIS320C, HIS398A, HIS398C, ILE309A, ILE309C, ILE379A, ILE379C, LEU312A, LEU312C, LEU315A, LEU315C, LEU378A, LEU378C, LEU385A, LEU385C, LEU387A, LEU387C, LEU406A, LEU406C, LYS405A, LYS405C, MET313A, MET313C, MET388A, MET388C, MET518A, MET518C, PHE377A, PHE377C, PRO371A, PRO371C, SER279A, SER383A, SER383C, THR285A, THR285C, THR310A, THR310C, THR314A, THR314C, THR381A, THR381C, TYR311A, TYR311C, TYR319A, TYR319C, VAL323A, VAL323C, VAL373A, VAL373C, VAL402A, VAL402C
• A-D: ARG423A, ARG423D, ASN411A, ASN411D, ASP413A, ASP413D, GLN408A, GLN408D, GLN416A, GLN416D, GLN424A, GLN424D, GLU384A, GLU384D, GLU409A, GLU409D, GLU410A, GLU410D, LEU387A, LEU387D, LEU407A, LEU407D, LEU418A, LYS405A, LYS405D, LYS420A, LYS420D, MET388A, MET388D, THR419A, THR419D
• B-C: ARG423B, ARG423C, ASN411B, ASN411C, GLN408B, GLN408C, GLN424B, GLN424C, GLU384B, GLU384C, GLU410B, GLU410C, LYS405B, LYS405C, LYS420B, LYS420C, MET388B, MET388C
• B-D: ALA321B, ALA321D, ALA386B, ALA386D, ALA401B, ALA401D, ARG282B, ARG282D, ARG508B, ARG508D, ARG512B, ARG512D, ARG514B, ARG514D, ARG516B, ARG516D, ASN281B, ASN281D, ASN380B, ASN380D, ASN382B, ASN382D, ASN411B, ASN411D, ASP306B, ASP306D, ASP317B, ASP317D, ASP322B, ASP322D, ASP369B, ASP511B, ASP511D, CYS412B, CYS412D, GLN408B, GLN408D, GLU253D, GLU316B, GLU316D, GLU384B, GLU384D, GLU409B, GLU409D, GLU410B, GLU410D, GLU513B, GLU515B, GLU515D, GLY249D, GLY280B, GLY280D, GLY517B, GLY517D, HIS318B, HIS318D, HIS320B, HIS320D, HIS398B, HIS398D, HIS527B, ILE245D, ILE309B, ILE309D, ILE379B, ILE379D, ILE520B, LEU312B, LEU312D, LEU315B, LEU315D, LEU378B, LEU378D, LEU385B, LEU385D, LEU387B, LEU387D, LEU406B, LEU406D, LYS251D, LYS405B, LYS405D, MET313B, MET313D, MET388B, MET388D, MET518B, MET518D, PHE377B, PHE377D, PRO246D, PRO371B, PRO371D, SER279B, SER279D, SER383B, SER383D, THR285B, THR285D, THR310B, THR310D, THR314B, THR314D, THR381B, THR381D, TYR311B, TYR311D, TYR319B, TYR319D, VAL250D, VAL323B, VAL323D, VAL373B, VAL373D, VAL402B, VAL402D
• C-D: ALA386C, ALA386D, ALA401C, ALA401D, ARG423C, ARG423D, ARG427C, ARG427D, ASN380C, ASN380D, ASN382C, ASN382D, ASN390C, ASN390D, ASN397C, ASN397D, ASP391C, ASP391D, ASP432C, ASP432D, GLN376C, GLN376D, GLN408C, GLN408D, GLN424C, GLN424D, GLU384C, GLU384D, GLU396C, GLU396D, GLY403C, HIS398C, HIS398D, HIS399C, HIS399D, ILE365D, ILE379C, ILE379D, ILE431C, ILE431D, LEU378C, LEU385C, LEU385D, LEU387C, LEU387D, LEU395D, LEU400C, LEU400D, LEU406C, LEU406D, LEU407C, LEU407D, LEU435C, LEU435D, LYS405C, LYS405D, LYS420C, LYS420D, LYS428C, LYS428D, MET388C, MET388D, MET518C, MET518D, PHE377C, PHE404C, PHE404D, SER383C, SER383D, SER392C, SER392D, SER393C, SER393D, THR381C, THR381D, TYR389C, TYR389D, VAL394C, VAL394D, VAL402C, VAL402D, VAL430C, VAL430D, VAL434C, VAL434D