2CLP

crystal structure of human aflatoxin b1 aldehyde reductase member 3

• Total interactions analyzed: 55
• Total true interactions: 16
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 97
  • Norm. En. per Res.: -2.7475
• 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	-5.5271	23.1333	-232.556	-214.9498	97	5	3	8526	0	37	40
A-G	0.0	-2.2023	-24.8293	-27.0316	23	1	0	1312	0	21	19
A-J	0.0	0.0	-0.029	-0.029	4	0	0	13	0	0	3
B-D	0.0	0.0	-0.0042	-0.0042	4	0	0	6	0	1	0
B-E	-8.1237	3.0358	-187.632	-192.7199	89	6	0	7934	0	27	35
B-K	-9.0767	7.4412	-41.1905	-42.826	37	1	0	1781	0	3	6
C-D	-5.4551	14.9637	-234.492	-224.9834	94	3	3	8538	0	36	38
C-H	0.0	3.8365	-0.1511	3.6854	14	0	0	83	0	11	12
C-I	0.0	0.0	-2.292	-2.292	9	0	0	198	0	4	4
D-E	0.0	0.0	-15.1937	-15.1937	25	0	0	799	0	9	9
E-F	-7.8752	8.5431	-245.57	-244.9021	94	3	3	8754	0	36	38
E-J	0.0	0.0	-1.4861	-1.4861	11	0	0	178	0	3	5
F-J	0.0	0.0	-0.0069	-0.0069	3	0	0	4	0	3	2
G-H	-10.6672	13.9353	-269.774	-266.5059	97	5	3	9150	0	38	39
H-I	-4.0713	4.3134	-155.78	-155.5379	86	9	0	7510	0	27	31
I-J	-12.6717	21.1882	-218.064	-209.5475	95	5	3	8137	0	37	39

Interface residues

• A-B: ALA175A, ALA175B, ALA176A, ALA176B, ALA180A, ALA180B, ALA352A, ALA352B, ARG217A, ARG217B, ASN189A, ASN189B, ASN345A, ASN345B, ASN357A, ASN357B, CYS183A, CYS183B, CYS186A, CYS186B, CYS215A, CYS215B, CYS355A, CYS355B, GLN207A, GLN207B, GLN346A, GLN346B, GLU151A, GLU151B, GLU178A, GLU178B, GLU181A, GLU181B, GLU209A, GLU209B, GLU211A, GLU211B, GLU354A, GLU354B, HIS146A, HIS146B, HIS218A, HIS218B, HIS269A, HIS269B, HIS349A, HIS349B, HIS353A, HIS353B, ILE182A, ILE182B, LEU185A, LEU185B, LEU212A, LEU212B, LEU216A, LEU216B, LEU350A, LEU350B, LYS187A, LYS187B, PHE213A, PHE213B, PHE219A, PHE219B, PHE359A, PHE359B, PRO149A, PRO149B, PRO214A, PRO214B, PRO356A, PRO356B, SER188A, SER188B, THR148B, THR184A, THR184B, THR210A, THR210B, TRP177A, TRP177B, TRP348A, TRP348B, TYR174A, TYR174B, TYR358A, TYR358B, VAL150A, VAL150B, VAL179A, VAL179B, VAL208A, VAL208B, VAL351A, VAL351B
• A-G: ARG121G, ARG135G, ASP242A, ASP244A, GLN159G, GLN162G, GLN247A, GLU163G, GLU241A, GLY164G, GLY245A, GLY95G, HIS161G, LEU160G, LYS165G, LYS237A, LYS239A, LYS243A, LYS246A, PRO134G, PRO248A, SER97G, TYR240A
• A-J: ALA283A, ALA284A, GLY334J, PRO335J
• B-D: GLN162D, PRO55B, SER97D, VAL249B
• B-E: ALA258B, ALA258E, ARG121B, ARG121E, ARG130B, ARG130E, ARG262B, ARG262E, ARG50B, ARG50E, ASN113B, ASN113E, ASN255B, ASN255E, ASN263B, ASN263E, ASP118B, ASP118E, ASP242B, ASP242E, ASP244B, ASP244E, GLN123B, GLN123E, GLN247B, GLN247E, GLN82B, GLN82E, GLU125B, GLU125E, GLU259B, GLU259E, GLU80B, GLU80E, GLY112B, GLY112E, GLY245B, GLY245E, GLY254B, GLY254E, GLY49B, GLY49E, GLY81B, GLY81E, ILE108B, ILE108E, LEU110B, LEU110E, LEU120B, LEU120E, LYS116B, LYS116E, LYS129B, LYS129E, LYS243B, LYS243E, MET260B, MET260E, PHE111B, PHE111E, PHE122B, PHE122E, PHE252B, PHE252E, PHE253B, PHE253E, PHE76B, PHE76E, SER114B, SER114E, SER119B, SER119E, SER127B, SER127E, SER79B, SER79E, THR126B, THR126E, THR256B, THR256E, TRP257B, TRP257E, TYR261B, TYR261E, TYR78B, TYR78E, VAL249E, VAL77B, VAL77E
• B-K: ALA280K, ALA283K, ALA284K, ALA287B, ALA287K, ALA289B, ALA289K, ALA329B, ALA330B, ALA331B, ALA339K, ALA343K, ARG298B, ARG38B, ARG67B, ASP342K, GLN282K, GLU332B, GLU333B, GLU337B, GLU337K, GLY286K, GLY334B, HIS302B, LEU281K, LEU336B, LYS279K, PRO290B, PRO335B, PRO338K, PRO39B, SER288B, SER288K, SER294B, TYR285B, TYR285K, VAL340K
• C-D: ALA175C, ALA175D, ALA176C, ALA176D, ALA180C, ALA180D, ALA352C, ALA352D, ARG217C, ARG217D, ASN189C, ASN189D, ASN345C, ASN345D, ASN357C, ASN357D, CYS183C, CYS183D, CYS186C, CYS186D, CYS215C, CYS215D, CYS355C, CYS355D, GLN207C, GLN207D, GLU151C, GLU151D, GLU178C, GLU178D, GLU181C, GLU181D, GLU209C, GLU209D, GLU211C, GLU211D, GLU354C, GLU354D, HIS146C, HIS146D, HIS218C, HIS218D, HIS269C, HIS269D, HIS349C, HIS349D, HIS353C, HIS353D, ILE182C, ILE182D, LEU185C, LEU185D, LEU212C, LEU212D, LEU216C, LEU216D, LEU350C, LEU350D, LYS187C, LYS187D, PHE213C, PHE213D, PHE219C, PHE219D, PHE359C, PHE359D, PRO149C, PRO149D, PRO214C, PRO214D, PRO356D, SER188C, SER188D, THR148D, THR184C, THR184D, THR210C, THR210D, TRP177C, TRP177D, TRP348C, TRP348D, TYR174C, TYR174D, TYR358C, TYR358D, VAL150C, VAL150D, VAL179C, VAL179D, VAL208C, VAL208D, VAL351C, VAL351D
• C-H: ARG93H, ASP98C, CYS133C, GLN132C, GLU163C, GLU163H, GLY96H, LYS129H, LYS165C, LYS165H, PRO134C, PRO134H, SER97C, SER97H
• C-I: ARG135C, ASP244I, ASP98C, GLN247I, GLY245I, LYS246I, PRO248I, SER97C, VAL249I
• D-E: ALA54E, ARG121D, ARG130E, ARG93E, ASP118D, ASP98E, CYS133E, GLN132E, GLN159D, GLN162D, GLU125D, GLU163D, GLY88E, GLY89E, GLY91E, ILE86E, LEU131E, LEU160D, LEU90E, LEU92E, LYS129E, LYS165D, PRO134D, PRO55E, THR85E
• E-F: ALA175E, ALA175F, ALA176E, ALA176F, ALA180E, ALA180F, ALA352E, ALA352F, ARG217E, ARG217F, ASN189E, ASN189F, ASN345E, ASN345F, ASN357E, ASN357F, CYS183E, CYS183F, CYS186E, CYS186F, CYS215E, CYS215F, CYS355E, CYS355F, GLN207E, GLN207F, GLU151E, GLU151F, GLU178E, GLU178F, GLU181E, GLU181F, GLU209E, GLU209F, GLU211E, GLU211F, GLU354E, GLU354F, HIS146E, HIS146F, HIS218E, HIS218F, HIS269E, HIS269F, HIS349E, HIS349F, HIS353E, HIS353F, ILE182E, ILE182F, LEU185E, LEU185F, LEU212E, LEU212F, LEU216E, LEU216F, LEU350E, LEU350F, LYS187E, LYS187F, PHE213E, PHE213F, PHE219E, PHE219F, PHE359E, PHE359F, PRO149E, PRO149F, PRO214E, PRO214F, PRO356E, PRO356F, SER188E, SER188F, THR184E, THR184F, THR210E, THR210F, TRP177E, TRP177F, TRP348E, TRP348F, TYR174E, TYR174F, TYR358E, TYR358F, VAL150E, VAL150F, VAL179E, VAL179F, VAL208E, VAL208F, VAL351E, VAL351F
• E-J: ALA287J, ALA289J, ARG155E, GLN159E, GLN282J, GLU152E, GLY286J, LYS116E, LYS279J, PRO117E, PRO149E
• F-J: ASP53J, GLN162F, THR56J
• G-H: ALA175G, ALA175H, ALA176G, ALA176H, ALA180G, ALA180H, ALA352G, ALA352H, ARG217G, ARG217H, ASN189G, ASN189H, ASN345G, ASN345H, ASN357G, ASN357H, CYS183G, CYS183H, CYS186G, CYS186H, CYS215G, CYS215H, CYS355G, CYS355H, GLN207G, GLN207H, GLN346G, GLN346H, GLU151G, GLU151H, GLU178G, GLU178H, GLU181G, GLU181H, GLU209G, GLU209H, GLU211G, GLU211H, GLU354G, GLU354H, HIS146G, HIS146H, HIS218G, HIS218H, HIS269G, HIS269H, HIS349G, HIS349H, HIS353G, HIS353H, ILE182G, ILE182H, LEU185G, LEU185H, LEU212G, LEU212H, LEU216G, LEU216H, LEU350G, LEU350H, LYS187G, LYS187H, PHE213G, PHE213H, PHE219G, PHE219H, PHE359G, PHE359H, PRO149G, PRO149H, PRO214G, PRO214H, PRO356G, PRO356H, SER188G, SER188H, THR148H, THR184G, THR184H, THR210G, THR210H, TRP177G, TRP177H, TRP348G, TRP348H, TYR174G, TYR174H, TYR358G, TYR358H, VAL150G, VAL150H, VAL179G, VAL179H, VAL208G, VAL208H, VAL351G, VAL351H
• H-I: ALA258H, ALA258I, ARG121H, ARG121I, ARG130H, ARG130I, ARG262H, ARG262I, ARG50H, ARG50I, ASN113H, ASN113I, ASN255H, ASN255I, ASN263H, ASN263I, ASP118H, ASP118I, ASP242H, ASP242I, ASP244H, ASP244I, GLN123H, GLN123I, GLN247H, GLN247I, GLN82H, GLN82I, GLU125H, GLU125I, GLU259H, GLU259I, GLU80H, GLU80I, GLY112H, GLY112I, GLY254H, GLY254I, GLY49H, GLY49I, GLY81H, GLY81I, ILE108H, ILE108I, LEU110H, LEU110I, LEU120H, LEU120I, LYS116H, LYS116I, LYS129H, LYS129I, LYS243H, LYS243I, MET260H, MET260I, PHE111H, PHE111I, PHE122H, PHE122I, PHE252H, PHE252I, PHE253H, PHE253I, PHE76H, PHE76I, SER114H, SER114I, SER119H, SER119I, SER127I, SER79H, SER79I, THR126H, THR126I, THR256H, THR256I, THR85I, TRP257H, TRP257I, TYR261H, TYR261I, TYR78H, TYR78I, VAL77H, VAL77I
• I-J: ALA175I, ALA175J, ALA176I, ALA176J, ALA180I, ALA180J, ALA352I, ALA352J, ARG217I, ASN189I, ASN189J, ASN345I, ASN345J, ASN357I, ASN357J, CYS183I, CYS183J, CYS186I, CYS186J, CYS215I, CYS215J, CYS355I, CYS355J, GLN207I, GLN207J, GLN346I, GLU151I, GLU151J, GLU178I, GLU178J, GLU181I, GLU181J, GLU209I, GLU209J, GLU211I, GLU211J, GLU354I, GLU354J, HIS146I, HIS146J, HIS218I, HIS218J, HIS269I, HIS269J, HIS349I, HIS349J, HIS353I, HIS353J, ILE182I, ILE182J, LEU185I, LEU185J, LEU212I, LEU212J, LEU216I, LEU216J, LEU350I, LEU350J, LYS187I, LYS187J, PHE213I, PHE213J, PHE219I, PHE219J, PHE359I, PHE359J, PRO149I, PRO149J, PRO214I, PRO214J, PRO356I, PRO356J, SER188I, SER188J, THR148J, THR184I, THR184J, THR210I, THR210J, TRP177I, TRP177J, TRP348I, TRP348J, TYR174I, TYR174J, TYR358I, TYR358J, VAL150I, VAL150J, VAL179I, VAL179J, VAL208I, VAL208J, VAL351I, VAL351J