3HD8

crystal structure of the triticum aestivum xylanase inhibitor-iia in complex with bacillus subtilis xylanase

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 133
  • Norm. En. per Res.: -3.1931
• 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	-41.4964	-20.7001	-347.584	-409.7805	134	24	0	13322	4	20	19
A-C	0.0	0.0	-0.0765	-0.0765	2	0	0	8	0	0	0
A-D	-13.5834	1.3503	-81.9315	-94.1646	60	6	0	3226	0	2	6
B-C	-4.9363	1.2702	-79.9316	-83.5977	61	9	0	3354	0	2	6
B-D	0.0	0.0	-14.5477	-14.5477	16	2	0	626	0	0	0
C-D	-45.0833	-22.1872	-357.414	-424.6845	133	20	0	13418	4	20	19

Interface residues

• A-B: ALA115B, ALA170B, ALA313A, ALA328A, ALA353A, ALA386A, ARG112B, ARG122B, ARG373A, ARG73B, ARG89B, ASN114B, ASN219A, ASN292A, ASN293A, ASN301A, ASN318A, ASN32B, ASN35B, ASN63B, ASN8B, ASP119B, ASP11B, ASP121B, ASP12A, ASP195A, ASP311A, ASP322A, ASP357A, CYS380A, GLN127B, GLN175B, GLN189A, GLN192A, GLN354A, GLN7B, GLU172B, GLU218A, GLU356A, GLU78B, GLY120B, GLY12B, GLY13B, GLY14B, GLY173A, GLY173B, GLY174A, GLY268A, GLY291A, GLY295A, GLY296A, GLY309A, GLY316A, GLY34B, GLY352A, GLY379A, GLY62B, GLY64B, GLY92B, HIS376A, ILE118B, LEU290A, LEU303A, LEU372A, LEU374A, LYS11A, LYS216A, LYS317A, MET194A, MET314A, MET320A, PHE125B, PHE190A, PHE358A, PHE36B, PHE371A, PHE377A, PRO116B, PRO171A, PRO175A, PRO188A, PRO241A, PRO294A, PRO375A, PRO90B, SER117B, SER16A, SER176B, SER193A, SER310A, SER319A, SER381A, SER382A, THR10B, THR110B, THR111B, THR123B, THR124B, THR13A, THR171B, THR172A, THR191A, THR287A, THR315A, THR33B, THR378A, THR67B, THR87B, THR91B, THR93B, TRP129B, TRP187A, TRP298A, TRP312A, TRP6B, TRP71B, TRP9B, TYR113B, TYR166B, TYR174B, TYR18A, TYR297A, TYR5B, TYR65B, TYR69B, TYR80B, TYR88B, TYR94B, VAL299A, VAL302A, VAL321A, VAL359A, VAL37B, VAL38B
• A-C: GLN192A, GLN192C
• A-D: ALA59D, ARG213A, ARG227A, ARG368A, ASN17D, ASN181D, ASN25D, ASN29D, ASN32D, ASN61D, ASP195A, ASP307A, ASP311A, GLU226A, GLU305A, GLY139D, GLY178D, GLY21D, GLY232A, GLY308A, GLY309A, GLY370A, GLY56D, GLY62D, GLY86D, ILE15D, LEU306A, LEU369A, LYS135D, LYS216A, LYS366A, LYS367A, MET194A, PHE371A, PRO137D, PRO198A, PRO60D, SER176D, SER177D, SER179D, SER180D, SER193A, SER211A, SER214A, SER22D, SER27D, SER310A, SER31D, THR138D, THR183D, THR197A, THR231A, THR87D, TRP30D, TRP58D, TYR196A, VAL19D, VAL200A, VAL28D, VAL57D
• B-C: ALA59B, ARG213C, ARG221C, ARG227C, ARG368C, ASN17B, ASN181B, ASN25B, ASN29B, ASN32B, ASN61B, ASP195C, ASP307C, ASP311C, GLU226C, GLU305C, GLY139B, GLY178B, GLY21B, GLY232C, GLY308C, GLY309C, GLY370C, GLY56B, GLY62B, GLY86B, ILE15B, LEU306C, LEU369C, LYS135B, LYS216C, LYS366C, LYS367C, MET194C, PHE371C, PRO137B, PRO198C, PRO60B, SER176B, SER177B, SER179B, SER180B, SER193C, SER211C, SER214C, SER22B, SER27B, SER310C, SER31B, THR138B, THR183B, THR197C, THR231C, THR87B, TRP30B, TRP58B, TYR196C, VAL19B, VAL200C, VAL28B, VAL57B
• B-D: ASN32B, ASN32D, GLY14B, GLY14D, GLY178D, ILE15B, ILE15D, SER176B, SER177B, SER177D, SER31B, SER31D, THR33B, THR33D, TRP30B, TRP30D
• C-D: ALA115D, ALA170D, ALA313C, ALA328C, ALA353C, ARG112D, ARG122D, ARG373C, ARG73D, ARG89D, ASN114D, ASN219C, ASN292C, ASN293C, ASN301C, ASN318C, ASN32D, ASN35D, ASN63D, ASN8D, ASP119D, ASP11D, ASP121D, ASP12C, ASP195C, ASP311C, ASP322C, ASP357C, CYS380C, GLN127D, GLN175D, GLN189C, GLN192C, GLN354C, GLN7D, GLU172D, GLU218C, GLU356C, GLU78D, GLY120D, GLY12D, GLY13D, GLY14D, GLY173C, GLY173D, GLY174C, GLY268C, GLY291C, GLY295C, GLY296C, GLY309C, GLY316C, GLY34D, GLY352C, GLY379C, GLY62D, GLY64D, GLY92D, HIS376C, ILE118D, ILE15D, LEU290C, LEU303C, LEU372C, LEU374C, LYS11C, LYS216C, LYS317C, MET194C, MET314C, MET320C, PHE125D, PHE190C, PHE358C, PHE36D, PHE371C, PHE377C, PRO116D, PRO171C, PRO175C, PRO188C, PRO241C, PRO294C, PRO375C, PRO90D, SER117D, SER16C, SER176D, SER193C, SER310C, SER319C, SER381C, SER382C, THR10D, THR110D, THR111D, THR123D, THR124D, THR13C, THR171D, THR172C, THR191C, THR287C, THR315C, THR33D, THR378C, THR67D, THR87D, THR91D, TRP129D, TRP187C, TRP298C, TRP312C, TRP6D, TRP71D, TRP9D, TYR113D, TYR166D, TYR174D, TYR18C, TYR297C, TYR5D, TYR65D, TYR69D, TYR80D, TYR88D, VAL16D, VAL299C, VAL302C, VAL321C, VAL359C, VAL37D, VAL38D