3NTB

structure of 6-methylthio naproxen analog bound to mcox-2.

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 248
  • Norm. En. per Res.: -3.4354
• Hub Node: A(2)

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	-99.0599	-30.435	-711.874	-841.3688	248	24	0	26589	2	42	47
A-C	-28.6466	0.0	-99.2589	-127.9055	63	2	0	4141	0	9	17
C-D	-98.2047	-28.4039	-725.371	-851.9796	248	23	0	26886	2	42	46

Interface residues

• A-B: ALA141A, ALA141B, ALA151B, ALA33A, ALA33B, ARG216A, ARG216B, ARG245A, ARG245B, ARG333A, ARG333B, ARG376A, ARG376B, ARG44A, ARG44B, ARG469A, ARG469B, ARG61A, ARG61B, ASN144A, ASN144B, ASN231A, ASN231B, ASN34A, ASN34B, ASN368A, ASN368B, ASN375A, ASN375B, ASN537A, ASN537B, ASP125A, ASP125B, ASP158A, ASP158B, ASP229A, ASP229B, ASP325A, ASP325B, ASP362A, ASP53A, ASP53B, ASP58A, ASP58B, CYS36A, CYS36B, CYS41A, CYS41B, CYS47A, CYS47B, CYS540A, CYS540B, CYS57A, CYS57B, CYS59A, CYS59B, GLN241A, GLN241B, GLN318A, GLN327A, GLN327B, GLN330A, GLN330B, GLN369A, GLN369B, GLN370A, GLN370B, GLN372A, GLN372B, GLN374A, GLN374B, GLN543A, GLN543B, GLN54A, GLN54B, GLU140A, GLU140B, GLU236A, GLU236B, GLU319A, GLU319B, GLU322A, GLU322B, GLU326A, GLU326B, GLU364A, GLU364B, GLU46A, GLU46B, GLU553A, GLU553B, GLY135A, GLY135B, GLY225A, GLY225B, GLY227A, GLY227B, GLY235A, GLY235B, GLY324A, GLY324B, GLY45A, GLY45B, GLY51A, GLY51B, GLY536A, GLY536B, GLY551A, GLY551B, GLY552A, GLY552B, GLY555A, GLY555B, HIS133A, HIS133B, HIS226A, HIS226B, HIS242A, HIS242B, HIS320A, HIS320B, ILE124A, ILE124B, ILE337A, ILE337B, ILE341A, ILE341B, ILE539A, ILE539B, LEU123A, LEU123B, LEU145A, LEU145B, LEU224A, LEU224B, LEU230A, LEU230B, LEU238A, LEU238B, LEU316A, LEU316B, LEU328A, LEU328B, LEU334A, LEU334B, LEU365A, LEU365B, LEU366A, LEU366B, LYS137A, LYS137B, LYS317A, LYS317B, LYS532A, LYS532B, LYS546A, LYS546B, LYS56A, LYS56B, MET48A, MET48B, PHE142A, PHE142B, PHE220A, PHE220B, PHE329A, PHE329B, PHE367A, PHE367B, PHE371A, PHE371B, PHE52A, PHE52B, PHE550A, PHE550B, PHE556A, PHE556B, PRO127A, PRO127B, PRO128A, PRO128B, PRO321A, PRO321B, PRO35A, PRO35B, PRO363A, PRO363B, PRO538A, PRO538B, PRO542A, PRO542B, PRO547A, PRO547B, SER126A, SER126B, SER138A, SER138B, SER143A, SER143B, SER49A, SER49B, SER541A, SER541B, SER548A, SER548B, THR129A, THR129B, THR149A, THR237A, THR237B, THR331A, THR331B, THR50A, THR50B, THR549A, THR549B, THR60A, THR60B, THR62A, THR62B, TRP139A, TRP139B, TRP323A, TRP323B, TRP545A, TRP545B, TYR122A, TYR122B, TYR130A, TYR130B, TYR134A, TYR134B, TYR136A, TYR136B, TYR147A, TYR147B, TYR234A, TYR234B, TYR373A, TYR373B, TYR544A, TYR544B, TYR55A, TYR55B, VAL228A, VAL228B, VAL554A, VAL554B
• A-C: ARG311A, ARG428A, ASN195A, ASN282C, ASN570A, ASN581A, ASP268C, ASP314A, ASP325C, ASP347A, CYS569A, CYS575A, GLN255C, GLN270C, GLN284C, GLN318A, GLN421A, GLN565A, GLN583A, GLU260C, GLU281C, GLU424A, GLY258C, GLY259C, GLY574A, HIS242C, HIS351A, ILE257C, ILE279C, ILE315A, ILE564A, LEU246C, LEU283C, LYS243C, LYS248C, LYS253C, LYS267C, LYS358A, LYS557A, LYS573A, LYS97A, PHE247C, PHE577A, PHE580A, PRO264C, PRO277C, PRO280C, PRO576A, SER563A, SER566A, SER579A, THR265C, THR269C, THR420A, THR427A, THR561A, THR578A, TYR254C, TYR262C, VAL256C, VAL261C, VAL266C, VAL582A
• C-D: ALA141C, ALA141D, ALA151C, ALA151D, ALA33C, ALA33D, ARG216C, ARG216D, ARG245C, ARG245D, ARG333C, ARG333D, ARG376C, ARG376D, ARG44C, ARG44D, ARG469C, ARG469D, ARG61C, ARG61D, ASN144C, ASN144D, ASN231C, ASN231D, ASN34C, ASN34D, ASN368C, ASN368D, ASN375C, ASN375D, ASN537C, ASN537D, ASP125C, ASP125D, ASP158D, ASP229C, ASP229D, ASP325C, ASP325D, ASP362C, ASP53C, ASP53D, ASP58C, ASP58D, CYS36C, CYS36D, CYS41C, CYS41D, CYS47C, CYS47D, CYS540C, CYS540D, CYS57C, CYS57D, CYS59C, CYS59D, GLN241C, GLN241D, GLN318C, GLN327C, GLN327D, GLN330C, GLN330D, GLN369C, GLN369D, GLN370C, GLN370D, GLN372C, GLN372D, GLN374C, GLN374D, GLN543C, GLN543D, GLN54C, GLN54D, GLU140C, GLU140D, GLU236C, GLU236D, GLU319C, GLU319D, GLU322C, GLU322D, GLU326C, GLU326D, GLU364C, GLU364D, GLU46C, GLU46D, GLU553C, GLU553D, GLY135C, GLY135D, GLY225C, GLY225D, GLY227C, GLY227D, GLY235C, GLY235D, GLY324C, GLY324D, GLY45C, GLY45D, GLY51C, GLY51D, GLY536C, GLY536D, GLY551C, GLY551D, GLY552C, GLY552D, GLY555C, GLY555D, HIS133C, HIS133D, HIS226C, HIS226D, HIS242C, HIS242D, HIS320C, HIS320D, ILE124C, ILE124D, ILE337C, ILE337D, ILE341C, ILE341D, ILE539C, ILE539D, LEU123C, LEU123D, LEU145C, LEU145D, LEU224C, LEU224D, LEU230C, LEU230D, LEU238C, LEU238D, LEU316C, LEU316D, LEU328C, LEU328D, LEU334C, LEU334D, LEU365C, LEU365D, LEU366C, LEU366D, LYS137C, LYS137D, LYS317C, LYS317D, LYS532C, LYS532D, LYS546C, LYS546D, LYS56C, LYS56D, MET48C, MET48D, PHE142C, PHE142D, PHE220C, PHE220D, PHE329C, PHE329D, PHE367C, PHE367D, PHE371C, PHE371D, PHE52C, PHE52D, PHE550C, PHE550D, PHE556C, PHE556D, PRO127C, PRO127D, PRO128C, PRO128D, PRO321C, PRO321D, PRO35C, PRO35D, PRO363C, PRO363D, PRO538C, PRO538D, PRO542C, PRO542D, PRO547C, PRO547D, SER126C, SER126D, SER138C, SER138D, SER143C, SER143D, SER49C, SER49D, SER541C, SER541D, SER548C, SER548D, THR129C, THR129D, THR149D, THR237C, THR237D, THR331C, THR331D, THR50C, THR50D, THR549C, THR549D, THR60C, THR60D, THR62C, THR62D, TRP139C, TRP139D, TRP323C, TRP323D, TRP545C, TRP545D, TYR122C, TYR122D, TYR130C, TYR130D, TYR134C, TYR134D, TYR136C, TYR136D, TYR147C, TYR147D, TYR234C, TYR234D, TYR373C, TYR373D, TYR544C, TYR544D, TYR55C, TYR55D, VAL228C, VAL228D, VAL554C, VAL554D