3LN1

structure of celecoxib bound at the cox-2 active site

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 240
  • Norm. En. per Res.: -3.4501
• Hub Node: A(1)

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	-113.5788	-36.101	-678.333	-828.0128	240	32	0	26676	2	40	48
B-C	-20.3197	0.0	-84.5663	-104.886	60	1	0	3990	0	7	14
C-D	-108.7234	-36.6013	-684.628	-829.9527	242	31	0	26830	2	40	48

Interface residues

• A-B: ALA127A, ALA127B, ALA18A, ALA18B, ARG202A, ARG202B, ARG231A, ARG231B, ARG29A, ARG29B, ARG319A, ARG319B, ARG362A, ARG362B, ARG455A, ARG455B, ARG46A, ARG46B, ASN130A, ASN130B, ASN19A, ASN19B, ASN217A, ASN217B, ASN354A, ASN354B, ASN361A, ASN361B, ASN523A, ASN523B, ASP111A, ASP111B, ASP215A, ASP215B, ASP311A, ASP311B, ASP38A, ASP38B, ASP43A, ASP43B, CYS26B, CYS32A, CYS32B, CYS42A, CYS42B, CYS44A, CYS44B, CYS526A, CYS526B, GLN227A, GLN227B, GLN304A, GLN304B, GLN313A, GLN313B, GLN316A, GLN316B, GLN355A, GLN355B, GLN356A, GLN356B, GLN358A, GLN358B, GLN360A, GLN360B, GLN39A, GLN39B, GLN529A, GLN529B, GLU126A, GLU126B, GLU222A, GLU222B, GLU305A, GLU305B, GLU308A, GLU308B, GLU312A, GLU312B, GLU31A, GLU31B, GLU350A, GLU350B, GLU539A, GLU539B, GLY121A, GLY121B, GLY211A, GLY211B, GLY213A, GLY213B, GLY221A, GLY221B, GLY30A, GLY30B, GLY310A, GLY310B, GLY36A, GLY36B, GLY522A, GLY522B, GLY537A, GLY537B, GLY538A, GLY538B, GLY541A, GLY541B, HIS119A, HIS119B, HIS212A, HIS212B, HIS228A, HIS228B, HIS306A, HIS306B, ILE110A, ILE110B, ILE323A, ILE323B, ILE327A, ILE327B, ILE525A, ILE525B, LEU109A, LEU109B, LEU131A, LEU131B, LEU210A, LEU210B, LEU216A, LEU216B, LEU224A, LEU224B, LEU302A, LEU302B, LEU314A, LEU314B, LEU320A, LEU320B, LEU352A, LEU352B, LYS123A, LYS123B, LYS303A, LYS303B, LYS41A, LYS41B, LYS518A, LYS518B, LYS532A, LYS532B, MET33A, MET33B, PHE128A, PHE128B, PHE315A, PHE315B, PHE353A, PHE353B, PHE357A, PHE357B, PHE37A, PHE37B, PHE536A, PHE536B, PHE542A, PHE542B, PRO113A, PRO113B, PRO114A, PRO114B, PRO20A, PRO20B, PRO307A, PRO307B, PRO349A, PRO349B, PRO524A, PRO524B, PRO528A, PRO528B, PRO533A, PRO533B, SER112A, SER112B, SER124A, SER124B, SER129A, SER129B, SER318A, SER318B, SER34A, SER34B, SER527A, SER527B, SER534A, SER534B, THR115A, THR115B, THR135A, THR223A, THR223B, THR317A, THR317B, THR35A, THR35B, THR45A, THR45B, THR47A, THR47B, THR535A, THR535B, TRP125A, TRP125B, TRP309A, TRP309B, TRP531A, TRP531B, TYR108A, TYR108B, TYR116A, TYR116B, TYR120A, TYR120B, TYR122A, TYR122B, TYR133A, TYR133B, TYR220A, TYR220B, TYR359A, TYR359B, TYR40A, TYR40B, TYR530A, TYR530B, VAL214A, VAL214B, VAL540A, VAL540B
• B-C: ARG297C, ARG414C, ASN181C, ASN268B, ASN556C, ASN567C, ASP254B, ASP300C, ASP333C, CYS555C, CYS561C, GLN241B, GLN256B, GLN270B, GLN407C, GLN551C, GLN569C, GLU267B, GLU410C, GLY244B, GLY245B, GLY560C, HIS337C, ILE243B, ILE265B, ILE301C, ILE550C, LEU232B, LEU269B, LYS234B, LYS239B, LYS253B, LYS344C, LYS543C, LYS559C, LYS82C, PHE233B, PHE271B, PHE563C, PHE566C, PRO250B, PRO263B, PRO266B, PRO562C, SER549C, SER552C, SER565C, THR251B, THR255B, THR406C, THR413C, THR547C, THR564C, TYR240B, TYR248B, VAL242B, VAL247B, VAL252B, VAL558C, VAL568C
• C-D: ALA127C, ALA127D, ALA18C, ALA18D, ARG202C, ARG202D, ARG231C, ARG231D, ARG29C, ARG29D, ARG319C, ARG319D, ARG362C, ARG362D, ARG455C, ARG455D, ARG46C, ARG46D, ASN130C, ASN130D, ASN19C, ASN19D, ASN217C, ASN217D, ASN28C, ASN354C, ASN354D, ASN361C, ASN361D, ASN523C, ASN523D, ASP111C, ASP111D, ASP215C, ASP215D, ASP311C, ASP311D, ASP38C, ASP38D, ASP43C, ASP43D, CYS26C, CYS26D, CYS32C, CYS32D, CYS42C, CYS42D, CYS44C, CYS44D, CYS526C, CYS526D, GLN227C, GLN227D, GLN304C, GLN304D, GLN313C, GLN313D, GLN316C, GLN316D, GLN355C, GLN355D, GLN356C, GLN356D, GLN358C, GLN358D, GLN360C, GLN360D, GLN39C, GLN39D, GLN529C, GLN529D, GLU126C, GLU126D, GLU222C, GLU222D, GLU305C, GLU305D, GLU308C, GLU308D, GLU312C, GLU312D, GLU31C, GLU31D, GLU350C, GLU350D, GLU539C, GLU539D, GLY121C, GLY121D, GLY211C, GLY211D, GLY213C, GLY213D, GLY221C, GLY221D, GLY30C, GLY30D, GLY310C, GLY310D, GLY36C, GLY36D, GLY522C, GLY522D, GLY537C, GLY537D, GLY538C, GLY538D, GLY541C, GLY541D, HIS119C, HIS119D, HIS212C, HIS212D, HIS228C, HIS228D, HIS306C, HIS306D, ILE110C, ILE110D, ILE323C, ILE323D, ILE327C, ILE327D, ILE525C, ILE525D, LEU109C, LEU109D, LEU131C, LEU131D, LEU210C, LEU210D, LEU216C, LEU216D, LEU224C, LEU224D, LEU302C, LEU302D, LEU314C, LEU314D, LEU320C, LEU320D, LEU352C, LEU352D, LYS123C, LYS123D, LYS303C, LYS303D, LYS41C, LYS41D, LYS518C, LYS518D, LYS532C, LYS532D, MET33C, MET33D, PHE128C, PHE128D, PHE315C, PHE315D, PHE353C, PHE353D, PHE357C, PHE357D, PHE37C, PHE37D, PHE536C, PHE536D, PHE542C, PHE542D, PRO113C, PRO113D, PRO114C, PRO114D, PRO20C, PRO20D, PRO307C, PRO307D, PRO349C, PRO349D, PRO524C, PRO524D, PRO528C, PRO528D, PRO533C, PRO533D, SER112C, SER112D, SER124C, SER124D, SER129C, SER129D, SER318C, SER318D, SER34C, SER34D, SER527C, SER527D, SER534C, SER534D, THR115C, THR115D, THR135C, THR223C, THR223D, THR317C, THR317D, THR35C, THR35D, THR45C, THR45D, THR47C, THR47D, THR535C, THR535D, TRP125C, TRP125D, TRP309C, TRP309D, TRP531C, TRP531D, TYR108C, TYR108D, TYR116C, TYR116D, TYR120C, TYR120D, TYR122C, TYR122D, TYR133C, TYR133D, TYR220C, TYR220D, TYR359C, TYR359D, TYR40C, TYR40D, TYR530C, TYR530D, VAL214C, VAL214D, VAL540C, VAL540D