2C12

crystal structure of nitroalkane oxidase in complex with spermine, a competitive inhibitor

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 213
  • Norm. En. per Res.: -5.0562
• 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	-70.0194	-25.5429	-526.094	-621.6562	196	26	16	22242	2	41	64
A-C	-125.9132	-138.1205	-812.932	-1076.9658	213	15	17	32217	15	89	85
A-D	0.0	10.6056	-51.0256	-40.42	24	11	0	1413	0	12	12
B-C	0.0	10.4556	-48.9021	-38.4465	24	14	0	1415	0	12	11
B-D	-125.3576	-134.799	-814.184	-1074.3406	216	15	17	32020	15	89	86
B-E	0.0	0.0	-0.0603	-0.0603	3	0	0	30	0	3	2
C-D	-59.3194	-25.8885	-534.447	-619.6549	193	15	16	21867	2	42	65
D-E	0.0	1.2172	-0.1646	1.0526	7	0	0	31	0	3	8
E-F	-89.2973	-24.2986	-544.37	-657.9659	192	23	16	22072	2	41	65

Interface residues

• A-B: ALA140A, ALA140B, ALA235A, ALA235B, ALA317A, ALA317B, 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, ASP37A, ASP37B, ASP385A, ASP385B, ASP402A, ASP402B, CYS397A, CYS397B, GLN144A, GLN144B, GLN151A, GLN151B, GLN314A, GLN314B, GLN38A, GLN38B, GLN414A, GLN414B, GLU135A, GLU135B, GLU231A, GLU231B, GLU233A, GLU233B, GLU368A, GLU368B, GLU394A, GLU394B, 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, LEU143B, LEU150A, LEU150B, LEU168A, LEU168B, LEU234A, LEU234B, LEU391A, 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, SER171B, SER307A, SER307B, SER315A, SER315B, SER33A, 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: ALA282A, 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, CYS369A, 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, 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, ILE311A, 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, ILE311B, ILE311C, ILE321B, ILE321C, LYS308B, LYS308C, LYS319B, LYS319C, SER315B, SER315C, VAL316B, VAL316C
• B-D: ALA282B, ALA282D, 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, CYS369D, 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, LEU80B, LYS300B, LYS300D, LYS308B, LYS308D, LYS319B, LYS319D, LYS324B, LYS324D, LYS336B, LYS336D, LYS349B, 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, 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
• B-E: LEU11B, PRO110E, PRO8B
• 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, ASP37D, ASP385C, ASP385D, ASP402C, ASP402D, CYS397C, CYS397D, GLN144C, GLN144D, GLN151C, GLN151D, GLN314C, GLN314D, GLN35C, GLN38C, GLN38D, GLN414C, GLN414D, GLU135C, GLU135D, GLU231C, GLU231D, GLU233C, GLU233D, GLU368C, GLU368D, GLU394C, GLU394D, 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, PRO232C, PRO232D, PRO389C, PRO389D, PRO399C, PRO399D, SER134C, SER134D, SER307C, SER307D, SER315C, SER315D, SER381C, SER381D, THR139C, THR139D, THR240C, THR240D, THR303C, THR303D, THR34C, THR363C, THR363D, TRP142C, TRP142D, TRP169C, TRP169D, TYR382C, TYR382D, TYR398C, TYR398D, VAL316C, VAL316D, VAL365C, VAL365D, VAL367C, VAL367D, VAL370C, VAL370D, VAL377C, VAL377D, VAL395C, VAL395D
• D-E: ALA345D, ASP108E, ASP421E, GLU344D, GLU420E, PRO110D, SER111D
• E-F: ALA140E, ALA140F, ALA235E, ALA235F, ALA317E, ALA317F, ALA373E, ALA373F, ALA376E, ALA376F, ALA383E, ALA383F, ARG304E, ARG304F, ARG390E, ARG390F, ARG410E, ARG410F, ARG411E, ARG411F, ARG41E, ARG41F, ASN137E, ASN137F, ASN141E, ASN141F, ASN393E, ASN393F, ASN405E, ASN405F, ASP302E, ASP302F, ASP318E, ASP318F, ASP364E, ASP364F, ASP372E, ASP372F, ASP37E, ASP37F, ASP385E, ASP385F, ASP402E, ASP402F, CYS397E, CYS397F, GLN144E, GLN144F, GLN151E, GLN151F, GLN314E, GLN314F, GLN38E, GLN38F, GLN414E, GLN414F, GLU135E, GLU135F, GLU231E, GLU231F, GLU233E, GLU233F, GLU368E, GLU368F, GLU394E, GLU394F, GLY138E, GLY138F, GLY146E, GLY146F, GLY147E, GLY147F, GLY149E, GLY149F, GLY236E, GLY236F, GLY305E, GLY305F, GLY306E, GLY306F, GLY378E, GLY378F, GLY403E, GLY403F, GLY404E, GLY404F, GLY407E, GLY407F, HIS237E, HIS237F, HIS313E, HIS313F, ILE238E, ILE238F, ILE310E, ILE310F, ILE360E, ILE360F, ILE371E, ILE371F, ILE406E, ILE406F, LEU143E, LEU150E, LEU150F, LEU168E, LEU168F, LEU234E, LEU234F, LEU391E, LEU391F, LEU392E, LEU392F, LEU400E, LEU400F, LEU408E, LEU408F, LYS145E, LYS145F, LYS308E, LYS308F, LYS319E, LYS319F, LYS36E, LYS36F, LYS375E, LYS375F, LYS380E, LYS380F, LYS384E, LYS384F, MET374E, MET374F, MET379E, MET379F, MET386E, MET386F, MET396E, MET396F, PHE298E, PHE298F, PHE388E, PHE388F, PHE401E, PHE401F, PRO136E, PRO136F, PRO148E, PRO148F, PRO232E, PRO232F, PRO389E, PRO389F, PRO399E, PRO399F, SER134E, SER134F, SER307E, SER307F, SER315E, SER315F, SER381E, SER381F, THR139E, THR139F, THR240E, THR240F, THR303E, THR303F, THR34F, THR363E, THR363F, TRP142E, TRP142F, TRP169E, TRP169F, TYR382E, TYR382F, TYR398E, TYR398F, VAL316E, VAL316F, VAL365E, VAL365F, VAL367E, VAL367F, VAL370E, VAL370F, VAL377E, VAL377F, VAL395E, VAL395F