3IAI

crystal structure of the catalytic domain of the tumor-associated human carbonic anhydrase ix

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 69
  • Norm. En. per Res.: -2.718
• 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	-20.1512	-38.009	-176.48	-234.6402	94	4	4	7657	0	24	21
A-C	-25.4653	-18.8849	-142.678	-187.0281	70	10	3	5411	0	19	7
A-D	-17.8576	50.1464	-132.242	-99.9532	59	4	3	4239	0	13	12
B-D	-25.9324	-19.6652	-141.946	-187.5436	69	4	3	5259	0	19	5
C-D	-20.7628	-38.0855	-174.349	-233.1973	95	2	4	7657	0	24	21

Interface residues

• A-B: ALA127A, ALA127B, ALA129A, ALA129B, ALA134A, ALA134B, ALA258A, ALA258B, ALA38A, ALA38B, ALA39A, ALA39B, ALA43A, ALA43B, ARG130A, ARG130B, ARG137A, ARG137B, ARG254A, ARG254B, ARG26A, ARG26B, ARG45A, ARG45B, ARG86A, ARG86B, ASN252A, ASN252B, GLN193A, GLN193B, GLN205A, GLN205B, GLU133A, GLU133B, GLU195A, GLU195B, GLU257A, GLU257B, GLU87A, GLU87B, GLY136A, GLY136B, GLY139A, GLY139B, GLY140A, GLY140B, GLY206A, GLY206B, GLY253A, GLY253B, GLY82A, GLY82B, GLY85A, GLY85B, ILE208A, ILE208B, ILE256A, ILE256B, LEU123A, LEU123B, LEU135A, LEU135B, LEU141A, LEU141B, LEU251A, LEU251B, LEU37A, LEU37B, LEU44A, LEU44B, PHE128A, PHE128B, PHE27A, PHE27B, PHE40A, PHE40B, PRO138A, PRO138B, PRO42A, PRO42B, PRO84A, PRO84B, SER124A, SER124B, SER41A, SER41B, THR125A, THR125B, TYR194A, TYR194B, TYR88A, TYR88B, VAL255A, VAL255B
• A-C: ALA156A, ALA183A, ALA22C, ALA247C, ALA24C, ARG113C, ARG163A, ARG18C, ARG246C, ARG254C, ARG26C, ASN154A, ASN252C, ASP10C, ASP180A, ASP188A, CYS23C, GLN159A, GLN205C, GLN214A, GLN222A, GLN249C, GLN28C, GLN52A, GLU152A, GLU153A, GLU158A, GLU165A, GLU166A, GLY178A, GLY253C, GLY25C, ILE181A, LEU160A, LEU161A, LEU164A, LEU179A, LEU184A, LEU185A, LEU251C, LEU49A, LEU53A, LEU54A, LYS221A, MET217A, PHE189A, PHE212A, PHE27C, PHE51A, PRO11C, PRO15C, PRO177A, PRO17C, PRO186A, PRO21C, PRO250C, PRO54A, SER155A, SER162A, SER182A, SER187A, SER189A, SER20C, THR174A, THR248C, TRP16C, TYR157A, VAL176A, VAL19C, VAL216A
• A-D: ALA127A, ALA127D, ALA80A, ALA80D, ARG45A, ARG45D, ARG86A, ARG86D, ARG89A, ARG89D, ASP180A, ASP180D, GLN52A, GLN52D, GLU48A, GLU48D, GLU78A, GLU78D, GLU87A, GLU87D, GLY50A, GLY50D, GLY76A, GLY76D, GLY82A, GLY82D, GLY85A, GLY85D, LEU47A, LEU47D, LEU49A, LEU49D, LEU50A, LEU50D, LEU77A, LEU77D, LEU81A, LEU81D, MET79A, MET79D, PHE189A, PHE189D, PHE51A, PHE51D, PRO46A, PRO46D, PRO54A, PRO54D, PRO72A, PRO72D, PRO84A, PRO84D, SER182A, SER182D, SER187A, THR125A, THR125D, TYR88A, TYR88D
• B-D: ALA156D, ALA183D, ALA22B, ALA247B, ALA24B, ARG113B, ARG163D, ARG18B, ARG246B, ARG254B, ARG26B, ASN154D, ASN252B, ASP10B, ASP180D, ASP188D, CYS23B, GLN159D, GLN205B, GLN214D, GLN222D, GLN249B, GLN28B, GLN52D, GLU152D, GLU153D, GLU158D, GLU165D, GLU166D, GLY178D, GLY253B, GLY25B, ILE181D, LEU160D, LEU161D, LEU164D, LEU179D, LEU184D, LEU185D, LEU251B, LEU49D, LEU53D, LEU54D, MET217D, PHE189D, PHE212D, PHE27B, PHE51D, PRO11B, PRO15B, PRO177D, PRO17B, PRO186D, PRO21B, PRO250B, PRO54D, SER155D, SER162D, SER182D, SER187D, SER189D, SER20B, THR174D, THR248B, TRP16B, TYR157D, VAL176D, VAL19B, VAL216D
• C-D: ALA127C, ALA127D, ALA129C, ALA129D, ALA134C, ALA134D, ALA258C, ALA258D, ALA38C, ALA38D, ALA39C, ALA39D, ALA43C, ALA43D, ARG130C, ARG130D, ARG137C, ARG137D, ARG254C, ARG254D, ARG26C, ARG26D, ARG45C, ARG45D, ARG86C, ARG86D, ASN252C, ASN252D, GLN193C, GLN193D, GLN205C, GLN205D, GLU133C, GLU133D, GLU195C, GLU195D, GLU257C, GLU257D, GLU87C, GLU87D, GLY136C, GLY136D, GLY139C, GLY139D, GLY140C, GLY140D, GLY206C, GLY206D, GLY253C, GLY253D, GLY82C, GLY82D, GLY85C, GLY85D, ILE208C, ILE208D, ILE256C, ILE256D, LEU123C, LEU123D, LEU135C, LEU135D, LEU141C, LEU141D, LEU251C, LEU251D, LEU37C, LEU37D, LEU44C, LEU44D, LEU81C, PHE128C, PHE128D, PHE27C, PHE27D, PHE40C, PHE40D, PRO138C, PRO138D, PRO42C, PRO42D, PRO84C, PRO84D, SER124C, SER124D, SER41C, SER41D, THR125C, THR125D, TYR194C, TYR194D, TYR88C, TYR88D, VAL255C, VAL255D