2REH

mechanistic and structural analyses of the roles of arg409 and asp402 in the reaction of the flavoprotein nitroalkane oxidase

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 213
  • Norm. En. per Res.: -4.9915
• 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	-78.2935	-24.1589	-508.852	-611.3044	191	40	16	21855	2	40	63
A-C	-136.2272	-144.0165	-782.955	-1063.1987	213	26	16	31564	17	88	84
A-D	0.0	10.0479	-49.9956	-39.9477	23	10	0	1403	0	12	11
B-C	0.0	10.2846	-42.6243	-32.3397	23	8	0	1380	0	12	11
B-D	-143.0085	-121.8686	-772.679	-1037.5561	212	23	15	31759	14	88	83
C-D	-81.1907	-28.2047	-520.464	-629.8594	192	26	16	21650	2	40	64

Interface residues

• A-B: ALA140A, ALA140B, ALA235A, ALA235B, ALA317A, ALA317B, ALA366B, ALA373A, ALA373B, ALA376A, ALA376B, ALA383A, ALA383B, ARG304A, ARG304B, ARG390A, ARG390B, ARG410A, ARG410B, ARG411A, ARG411B, ARG41A, ARG41B, ASN137A, ASN137B, ASN141A, ASN141B, ASN393A, ASN393B, ASN405A, ASN405B, ASP302A, ASP302B, ASP318A, ASP318B, ASP364A, ASP364B, ASP372A, ASP372B, ASP385A, ASP385B, CYS397A, CYS397B, GLN144A, GLN144B, GLN151A, GLN151B, GLN314A, GLN314B, GLN38A, GLN38B, GLN414A, GLN414B, GLU135A, GLU135B, GLU231A, GLU231B, GLU233A, GLU233B, GLU368A, GLU368B, GLU394A, GLU394B, GLU402A, GLU402B, GLY138A, GLY138B, GLY146A, GLY146B, GLY147A, GLY147B, GLY149A, GLY149B, GLY236A, GLY236B, GLY305A, GLY305B, GLY306A, GLY306B, GLY378A, GLY378B, GLY403A, GLY403B, GLY404A, GLY404B, GLY407A, GLY407B, HIS237A, HIS237B, HIS313A, HIS313B, ILE238A, ILE238B, ILE310A, ILE310B, ILE360A, ILE360B, ILE371A, ILE371B, ILE406A, ILE406B, LEU143A, LEU150A, LEU150B, LEU168A, LEU168B, LEU234A, LEU234B, LEU391B, LEU392A, LEU392B, LEU400A, LEU400B, LEU408A, LEU408B, LYS145A, LYS145B, LYS308A, LYS308B, LYS319A, LYS319B, LYS359B, LYS36A, LYS36B, LYS375A, LYS375B, LYS380A, LYS380B, LYS384A, LYS384B, MET374A, MET374B, MET379A, MET379B, MET386A, MET386B, MET396A, MET396B, PHE298A, PHE298B, PHE388A, PHE388B, PHE401A, PHE401B, PRO136A, PRO136B, PRO148A, PRO148B, PRO232A, PRO232B, PRO389A, PRO389B, PRO399A, PRO399B, SER134A, SER134B, SER307A, SER307B, SER315A, SER315B, SER381A, SER381B, THR139A, THR139B, THR240A, THR240B, THR303A, THR303B, THR34A, THR363A, THR363B, TRP142A, TRP142B, TRP169A, TRP169B, TYR382A, TYR382B, TYR398A, TYR398B, VAL316A, VAL316B, VAL365A, VAL365B, VAL367A, VAL367B, VAL370A, VAL370B, VAL377A, VAL377B, VAL395A, VAL395B
• A-C: ALA282C, ALA288A, ALA288C, ALA290A, ALA290C, ALA299A, ALA299C, ALA317A, ALA317C, ALA337A, ALA337C, ALA345A, ALA345C, ALA418A, ALA418C, ALA426A, ALA426C, ALA427A, ALA427C, ARG14A, ARG14C, ARG289A, ARG289C, ARG326A, ARG326C, ARG331A, ARG331C, ARG409A, ARG409C, ARG410A, ARG410C, ARG411A, ARG411C, ARG415A, ARG415C, ASN141A, ASN141C, ASN405A, ASN405C, ASP318A, ASP318C, ASP322A, ASP322C, ASP343A, ASP343C, ASP364A, ASP364C, ASP3A, ASP3C, ASP421A, ASP421C, CYS323A, CYS323C, CYS369C, GLN10A, GLN10C, GLN18A, GLN18C, GLN314A, GLN314C, GLN357A, GLN357C, GLN412A, GLN412C, GLN414A, GLN414C, GLU293A, GLU293C, GLU312A, GLU312C, GLU328A, GLU328C, GLU342A, GLU342C, GLU344A, GLU344C, GLU353A, GLU353C, GLU420A, GLU420C, GLU423A, GLU423C, GLU81A, GLU81C, GLU82A, GLU82C, GLY407A, GLY407C, GLY430A, GLY430C, HIS309A, HIS309C, HIS313A, HIS313C, HIS75A, HIS75C, ILE285A, ILE285C, ILE310A, ILE310C, ILE311A, ILE311C, ILE321A, ILE321C, ILE325A, ILE325C, ILE360A, ILE360C, ILE406A, ILE406C, ILE78A, ILE78C, ILE79A, ILE79C, LEU11A, LEU11C, LEU296A, LEU296C, LEU320A, LEU320C, LEU327A, LEU327C, LEU332A, LEU332C, LEU333A, LEU333C, LEU346A, LEU346C, LEU419A, LEU419C, LEU6A, LEU6C, LYS300A, LYS300C, LYS308A, LYS308C, LYS319A, LYS319C, LYS324A, LYS324C, LYS336A, LYS336C, LYS359A, LYS359C, LYS5A, LYS5C, MET354A, MET354C, MET356A, MET356C, MET413A, MET413C, MET417A, MET417C, PHE292A, PHE292C, PHE4A, PHE4C, PRO424A, PRO424C, SER301A, SER315A, SER315C, SER330A, SER330C, SER431A, SER431C, SER72A, SER72C, SER77A, SER77C, SER7A, SER7C, THR329A, THR329C, THR339A, THR339C, THR340A, THR340C, THR358A, THR358C, THR362A, THR362C, THR428A, THR428C, TRP335A, TRP335C, TRP425A, TRP425C, TYR361A, TYR361C, TYR422A, TYR422C, TYR429A, TYR429C, VAL297A, VAL297C, VAL2A, VAL2C, VAL316A, VAL316C, VAL334A, VAL334C, VAL338A, VAL338C, VAL350A, VAL350C, VAL365A, VAL365C, VAL416A, VAL416C, VAL74A, VAL74C
• A-D: ALA317A, ALA317D, ASP318A, ASP318D, GLN314A, GLN314D, GLU312A, GLU312D, HIS313A, HIS313D, ILE310A, ILE310D, ILE311D, ILE321A, ILE321D, LYS308A, LYS308D, LYS319A, LYS319D, SER315A, SER315D, VAL316A, VAL316D
• B-C: ALA317B, ALA317C, ASP318B, ASP318C, GLN314B, GLN314C, GLU312B, GLU312C, HIS313B, HIS313C, ILE310B, ILE310C, ILE311C, ILE321B, ILE321C, LYS308B, LYS308C, LYS319B, LYS319C, SER315B, SER315C, VAL316B, VAL316C
• B-D: ALA288B, ALA288D, ALA290B, ALA290D, ALA299B, ALA299D, ALA317B, ALA317D, ALA337B, ALA337D, ALA345B, ALA345D, ALA418B, ALA418D, ALA426B, ALA426D, ALA427B, ALA427D, ARG14B, ARG14D, ARG289B, ARG289D, ARG326B, ARG326D, ARG331B, ARG331D, ARG409B, ARG409D, ARG410B, ARG410D, ARG411B, ARG411D, ARG415B, ARG415D, ASN141B, ASN141D, ASN405B, ASN405D, ASP318B, ASP318D, ASP322B, ASP322D, ASP343B, ASP343D, ASP364B, ASP364D, ASP3B, ASP3D, ASP421B, ASP421D, CYS323B, CYS323D, CYS369B, GLN10B, GLN10D, GLN18B, GLN18D, GLN314B, GLN314D, GLN357B, GLN357D, GLN412B, GLN412D, GLN414B, GLN414D, GLU293B, GLU293D, GLU312B, GLU312D, GLU328B, GLU328D, GLU342B, GLU342D, GLU344B, GLU344D, GLU353B, GLU353D, GLU420B, GLU420D, GLU423B, GLU423D, GLU81B, GLU81D, GLU82B, GLU82D, GLY407B, GLY407D, GLY430B, GLY430D, HIS309B, HIS309D, HIS313B, HIS313D, HIS75B, HIS75D, ILE285B, ILE285D, ILE310B, ILE310D, ILE311B, ILE311D, ILE321B, ILE321D, ILE325B, ILE325D, ILE360B, ILE360D, ILE406B, ILE406D, ILE78B, ILE78D, ILE79B, ILE79D, LEU11B, LEU11D, LEU296B, LEU296D, LEU320B, LEU320D, LEU327B, LEU327D, LEU332B, LEU332D, LEU333B, LEU333D, LEU346B, LEU346D, LEU419B, LEU419D, LEU6B, LEU6D, LYS300B, LYS300D, LYS308B, LYS308D, LYS319B, LYS319D, LYS324B, LYS324D, LYS336B, LYS336D, LYS359B, LYS359D, LYS5B, LYS5D, MET354B, MET354D, MET356B, MET356D, MET413B, MET413D, MET417B, MET417D, PHE292B, PHE292D, PHE4B, PHE4D, PRO424B, PRO424D, SER315B, SER315D, SER330B, SER330D, SER431B, SER431D, SER72B, SER72D, SER77B, SER77D, SER7B, SER7D, THR329B, THR329D, THR339B, THR339D, THR340B, THR340D, THR358B, THR358D, THR362B, THR362D, THR363B, THR428B, THR428D, TRP335B, TRP335D, TRP425B, TRP425D, TYR361B, TYR361D, TYR422B, TYR422D, TYR429B, TYR429D, VAL297B, VAL297D, VAL2B, VAL2D, VAL316B, VAL316D, VAL334B, VAL334D, VAL338B, VAL338D, VAL350B, VAL350D, VAL365B, VAL365D, VAL416B, VAL416D, VAL74B, VAL74D
• C-D: ALA140C, ALA140D, ALA235C, ALA235D, ALA317C, ALA317D, ALA373C, ALA373D, ALA376C, ALA376D, ALA383C, ALA383D, ARG304C, ARG304D, ARG390C, ARG390D, ARG410C, ARG410D, ARG411C, ARG411D, ARG41C, ARG41D, ASN137C, ASN137D, ASN141C, ASN141D, ASN393C, ASN393D, ASN405C, ASN405D, ASP302C, ASP302D, ASP318C, ASP318D, ASP364C, ASP364D, ASP372C, ASP372D, ASP37C, ASP385C, ASP385D, CYS397C, CYS397D, GLN144C, GLN144D, GLN151C, GLN151D, GLN314C, GLN314D, GLN38C, GLN38D, GLN414C, GLN414D, GLU135C, GLU135D, GLU231C, GLU231D, GLU233C, GLU233D, GLU368C, GLU368D, GLU394C, GLU394D, GLU402C, GLU402D, GLY138C, GLY138D, GLY146C, GLY146D, GLY147C, GLY147D, GLY149C, GLY149D, GLY236C, GLY236D, GLY305C, GLY305D, GLY306C, GLY306D, GLY378C, GLY378D, GLY403C, GLY403D, GLY404C, GLY404D, GLY407C, GLY407D, HIS237C, HIS237D, HIS313C, HIS313D, ILE238C, ILE238D, ILE310C, ILE310D, ILE360C, ILE360D, ILE371C, ILE371D, ILE406C, ILE406D, LEU143D, LEU150C, LEU150D, LEU168C, LEU168D, LEU234C, LEU234D, LEU391C, LEU391D, LEU392C, LEU392D, LEU400C, LEU400D, LEU408C, LEU408D, LYS145C, LYS145D, LYS308C, LYS308D, LYS319C, LYS319D, LYS36C, LYS36D, LYS375C, LYS375D, LYS380C, LYS380D, LYS384C, LYS384D, MET374C, MET374D, MET379C, MET379D, MET386C, MET386D, MET396C, MET396D, PHE298C, PHE298D, PHE388C, PHE388D, PHE401C, PHE401D, PRO136C, PRO136D, PRO148C, PRO148D, PRO170C, PRO232C, PRO232D, PRO389C, PRO389D, PRO399C, PRO399D, SER134C, SER134D, SER307C, SER307D, SER315C, SER315D, SER381C, SER381D, THR139C, THR139D, THR240C, THR240D, THR287C, THR303C, THR303D, THR363C, THR363D, TRP142C, TRP142D, TRP169C, TRP169D, TYR382C, TYR382D, TYR398C, TYR398D, VAL316C, VAL316D, VAL365C, VAL365D, VAL367C, VAL367D, VAL370C, VAL370D, VAL377C, VAL377D, VAL395C, VAL395D