3ANR

human dyrk1a/harmine complex

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 82
  • Norm. En. per Res.: -2.0753
• 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	-17.6842	6.1498	-166.531	-178.0654	119	18	7	8730	2	38	30
A-C	0.0	-11.3256	-3.6353	-14.9609	9	0	0	218	2	11	14
A-D	-23.8433	-12.6481	-139.66	-176.1514	91	27	1	6650	1	15	17
B-C	-2.5324	-22.5827	-145.057	-170.1721	82	15	1	6242	1	10	14
B-D	0.0	0.0	-0.5296	-0.5296	6	0	0	86	0	8	9
C-D	-27.3397	19.3782	-174.409	-182.3705	116	12	5	8147	0	34	30

Interface residues

• A-B: ALA195A, ALA195B, ALA200A, ALA200B, ALA364A, ALA364B, ARG133B, ARG205A, ARG205B, ARG231A, ARG231B, ARG317A, ARG317B, ARG325A, ARG325B, ARG328A, ARG328B, ASN137A, ASN137B, ASN144A, ASN144B, ASN192A, ASN192B, ASN198A, ASN198B, ASN232A, ASN232B, ASN365A, ASN365B, ASP138A, ASP138B, ASP368A, ASP368B, CYS286A, CYS286B, CYS312A, CYS312B, GLN199A, GLN199B, GLN201A, GLN201B, GLN313A, GLN313B, GLN316A, GLN320A, GLN320B, GLN323B, GLN369A, GLN369B, GLU203A, GLU366A, GLU366B, GLY139A, GLY139B, GLY168A, GLY168B, GLY309A, GLY309B, GLY335A, GLY363B, HIS285A, ILE202A, ILE202B, ILE318A, ILE318B, ILE322A, ILE322B, LEU197A, LEU197B, LEU206A, LEU206B, LEU234A, LEU234B, LEU333A, LEU333B, LYS134A, LYS134B, LYS191A, LYS191B, LYS193A, LYS193B, LYS194A, LYS194B, LYS390A, LYS390B, LYS393A, LYS393B, MET229A, MET229B, PHE170A, PHE170B, PHE196A, PHE196B, PHE308A, PHE308B, PHE394A, PHE394B, SER169A, SER169B, SER310A, SER310B, SER311A, SER311B, TYR136A, TYR136B, TYR140A, TYR140B, TYR145A, TYR145B, TYR319A, TYR319B, TYR338A, TYR338B, VAL135A, VAL135B, VAL332A, VAL332B, VAL367A, VAL367B
• A-C: ARG205A, GLU208A, GLU208C, HIS227A, HIS227C, LYS212A, LYS212C, VAL204A, VAL204C
• A-D: ALA277A, ALA277D, ALA341A, ALA341D, ALA382A, ALA382D, ALA388D, ALA473A, ARG205A, ARG205D, ARG317A, ARG317D, ARG467A, ARG467D, ASP339A, ASP339D, ASP386A, ASP386D, ASP463A, ASP463D, CYS312D, GLN313A, GLN313D, GLN316A, GLN316D, GLN320A, GLN320D, GLN387A, GLN387D, GLN469A, GLN469D, GLN475A, GLN475D, GLU280A, GLU280D, GLY315A, GLY315D, GLY335A, GLY335D, HIS213A, HIS383A, HIS383D, ILE283A, ILE283D, ILE318A, ILE318D, ILE384A, ILE384D, ILE468A, LEU206A, LEU209A, LEU209D, LEU274A, LEU274D, LEU276D, LEU281A, LEU281D, LEU314A, LEU314D, LEU340A, LEU340D, LEU385D, LYS397D, LYS465A, LYS465D, MET336A, MET336D, PRO279A, PRO279D, PRO337A, PRO337D, PRO381D, PRO389A, PRO389D, PRO464A, PRO464D, PRO470A, SER282A, SER282D, THR278A, THR278D, THR466A, THR466D, TRP403D, TYR319D, TYR338A, TYR338D, TYR471A, TYR471D, TYR472A, TYR472D
• B-C: ALA277B, ALA277C, ALA341B, ALA341C, ALA382B, ALA382C, ARG205B, ARG205C, ARG317B, ARG317C, ARG467B, ARG467C, ASP339B, ASP339C, ASP386B, ASP386C, ASP463B, CYS312C, GLN313B, GLN313C, GLN316B, GLN316C, GLN320B, GLN320C, GLN387B, GLN387C, GLN469B, GLN469C, GLN475B, GLN475C, GLU280B, GLU280C, GLY315B, GLY315C, GLY335B, GLY335C, HIS213B, HIS213C, HIS383B, HIS383C, ILE283B, ILE283C, ILE318B, ILE318C, ILE384B, ILE384C, LEU206B, LEU206C, LEU209B, LEU209C, LEU274B, LEU274C, LEU281B, LEU281C, LEU314B, LEU314C, LEU340B, LEU340C, LYS465B, LYS465C, MET336B, MET336C, PRO279B, PRO279C, PRO337B, PRO337C, PRO389B, PRO389C, PRO464B, PRO464C, SER282B, SER282C, THR278B, THR278C, THR466B, THR466C, TYR338B, TYR338C, TYR471B, TYR471C, TYR472B, TYR472C
• B-D: GLU208B, GLU208D, HIS227B, HIS227D, LYS212B, LYS212D
• C-D: ALA195C, ALA195D, ALA200C, ALA200D, ALA364C, ALA364D, ARG205C, ARG205D, ARG231C, ARG231D, ARG317D, ARG325C, ARG325D, ARG328C, ARG328D, ASN137C, ASN137D, ASN144C, ASN144D, ASN192C, ASN192D, ASN198C, ASN198D, ASN232C, ASN232D, ASN365C, ASN365D, ASP138C, ASP138D, ASP143C, ASP287C, ASP368C, ASP368D, CYS286C, CYS286D, CYS312C, CYS312D, GLN199C, GLN199D, GLN201C, GLN201D, GLN313C, GLN316C, GLN320C, GLN320D, GLN323C, GLN323D, GLN369D, GLU366C, GLU366D, GLY139C, GLY139D, GLY168C, GLY168D, GLY309C, GLY309D, GLY363C, GLY363D, ILE202C, ILE202D, ILE318C, ILE318D, ILE322C, ILE322D, LEU197C, LEU197D, LEU206C, LEU206D, LEU234C, LEU234D, LYS134C, LYS134D, LYS191C, LYS191D, LYS193C, LYS193D, LYS194C, LYS194D, LYS289C, LYS289D, LYS390C, LYS390D, LYS393C, LYS393D, MET229C, MET229D, PHE170C, PHE170D, PHE196C, PHE196D, PHE308C, PHE308D, PHE326D, PHE394C, PHE394D, SER169C, SER169D, SER310C, SER310D, SER311C, SER311D, TYR136C, TYR136D, TYR140C, TYR140D, TYR145C, TYR145D, TYR319C, TYR319D, TYR338C, TYR338D, VAL135C, VAL135D, VAL332D, VAL367C, VAL367D