2OZR

mmp13 catalytic domain complexed with 4-{[1-methyl-2,4-dioxo-6-(3- phenylprop-1-yn-1-yl)-1,4-dihydroquinazolin-3(2h)-yl]methyl}benzoic acid

• Total interactions analyzed: 28
• Total true interactions: 18
• Strongest Interaction:
  • Chains: C-E
  • Int. Res.: 101
  • Norm. En. per Res.: -3.9263
• Hub Node: B(5)

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	-3.9292	11.1118	-31.7029	-24.5203	37	5	1	1864	0	7	8
A-C	-14.7896	0.0	-31.2511	-46.0407	33	5	0	1756	0	17	8
A-E	0.0	0.0	-1.5861	-1.5861	5	0	0	105	0	0	0
A-G	-51.3253	36.7374	-196.075	-210.6629	90	11	3	7665	4	49	34
B-C	0.0	0.0	-0.2901	-0.2901	4	0	0	39	0	2	0
B-D	-9.9913	0.0	-32.5658	-42.5571	30	2	0	1709	0	17	8
B-F	0.0	0.0	-1.9326	-1.9326	6	0	0	107	0	0	0
B-G	0.0	2.7898	-21.1678	-18.378	27	0	0	1311	0	7	12
B-H	-50.0848	35.1503	-198.592	-213.5266	90	9	3	7766	4	49	35
C-D	-2.195	7.5944	-38.0013	-32.6019	37	4	1	1843	0	6	8
C-E	-62.3977	4.435	-338.591	-396.5537	101	17	10	11666	0	6	7
C-G	0.0	2.9265	-4.8118	-1.8853	17	0	0	546	0	3	5
D-F	-48.0042	4.0795	-293.091	-337.0157	96	25	10	10454	0	6	7
D-H	0.0	5.0008	-3.9187	1.0821	12	0	0	404	0	2	5
E-F	0.0	-4.4492	-59.423	-63.8722	41	0	1	3178	0	6	6
E-G	-4.3405	-7.7576	-34.8702	-46.9683	31	6	0	1438	0	9	7
F-H	0.0	0.0	-11.5418	-11.5418	22	2	0	802	0	2	6
G-H	0.0	-3.6749	-65.1461	-68.821	45	1	1	3523	0	7	10

Interface residues

• A-B: ALA140A, ALA217B, ARG100A, ARG134A, ASN131A, ASN96A, ASP137A, ASP141A, ASP158B, ASP214B, GLY138A, GLY162B, GLY216B, HIS136A, ILE139A, ILE222B, LEU135A, LEU163B, LEU164B, LEU97A, LYS213B, LYS94A, MET95A, PHE132A, PHE220B, PRO160B, PRO215B, PRO221B, SER161B, SER212B, SER93A, THR133A, THR224B, THR98A, TYR193B, TYR223B, TYR99A
• A-C: ASN194A, ASP107A, ASP214C, ASP235C, ASP236C, GLN239C, GLN242C, GLU112A, GLU114A, GLY240C, GLY246C, GLY248C, HIS110A, HIS230A, LEU233C, LEU244C, LYS115A, LYS119A, LYS228A, MET108A, MET232C, PRO129C, PRO234C, PRO247C, SER111A, SER188A, SER189A, SER243C, THR109A, THR187A, TYR245C, VAL127C, VAL238C
• A-E: GLU112A, MET108A, SER188A, THR109A, TYR83E
• A-G: ALA140A, ALA140G, ARG100A, ARG100G, ARG134A, ARG134G, ASN103A, ASN103G, ASN173A, ASP107A, ASP107G, ASP137A, ASP137G, ASP153A, ASP153G, ASP177A, ASP177G, ASP181A, ASP181G, ASP182A, ASP182G, ASP183A, ASP183G, GLU112A, GLU112G, GLU114A, GLU114G, GLU150A, GLU150G, GLU184A, GLU184G, GLY138A, GLY138G, GLY147A, GLY147G, GLY152A, GLY152G, GLY159A, GLY159G, HIS110A, HIS110G, HIS136A, HIS136G, HIS151A, HIS151G, HIS179A, HIS179G, ILE101A, ILE101G, ILE139A, ILE139G, ILE144A, ILE144G, ILE148A, ILE148G, LYS149A, LYS149G, MET108A, MET108G, MET143A, MET143G, PHE146A, PHE146G, PHE154A, PHE154G, PHE180A, PHE180G, PRO106A, PRO106G, PRO156A, PRO156G, PRO160A, PRO160G, SER111A, SER145A, SER145G, THR105A, THR105G, THR109A, THR109G, THR185A, THR185G, TYR104A, TYR104G, TYR174A, TYR174G, VAL102A, VAL102G, VAL113A, VAL113G
• B-C: ASP249C, GLY227B, SER190B, TYR225B
• B-D: ASP214D, ASP235D, ASP236D, GLN239D, GLN242D, GLU112B, GLU114B, GLY240D, GLY246D, GLY248D, HIS110B, HIS230B, ILE241D, LEU244D, LYS115B, LYS119B, LYS228B, MET108B, MET232D, PRO234D, PRO247D, SER111B, SER188B, SER189B, SER243D, THR109B, THR187B, TYR245D, VAL127D, VAL238D
• B-F: GLU112B, MET108B, SER111B, SER188B, THR109B, TYR83F
• B-G: ASP107G, ASP158B, ASP183B, ASP183G, GLU184B, GLU184G, GLY159B, GLY159G, GLY162B, GLY162G, GLY192B, GLY192G, LEU163B, LYS149B, LYS191G, PHE157B, PRO160B, PRO160G, SER161B, SER161G, SER190G, THR185B, THR185G, THR187G, TRP186G, TYR193B, TYR193G
• B-H: ALA140B, ALA140H, ARG100B, ARG100H, ARG134B, ARG134H, ASN103B, ASN103H, ASN173B, ASP107B, ASP107H, ASP137B, ASP137H, ASP153B, ASP153H, ASP177B, ASP177H, ASP181B, ASP181H, ASP182B, ASP182H, ASP183B, ASP183H, GLU112H, GLU114B, GLU114H, GLU150B, GLU150H, GLU184B, GLU184H, GLY138B, GLY138H, GLY147B, GLY147H, GLY152B, GLY152H, GLY159B, GLY159H, HIS110B, HIS110H, HIS136B, HIS136H, HIS151B, HIS151H, HIS179B, HIS179H, ILE101B, ILE101H, ILE139B, ILE139H, ILE144B, ILE144H, ILE148B, ILE148H, LYS149B, LYS149H, MET108B, MET108H, MET143B, MET143H, PHE146B, PHE146H, PHE154B, PHE154H, PHE180B, PHE180H, PRO106B, PRO106H, PRO156B, PRO156H, PRO160B, PRO160H, SER111B, SER111H, SER145B, SER145H, THR105B, THR105H, THR109B, THR109H, THR185B, THR185H, TYR104B, TYR104H, TYR174B, TYR174H, VAL102B, VAL102H, VAL113B, VAL113H
• C-D: ALA140C, ARG100C, ARG134C, ASN131C, ASN96C, ASP137C, ASP141C, ASP158D, ASP214D, GLY138C, GLY162D, GLY216D, HIS136C, ILE139C, ILE222D, LEU135C, LEU163D, LEU164D, LEU97C, LYS213D, LYS94C, MET95C, PHE132C, PHE220D, PRO129C, PRO160D, PRO215D, PRO221D, SER161D, SER212D, SER93C, THR133C, THR224D, THR98C, TYR193D, TYR223D, TYR99C
• C-E: ALA167C, ALA167E, ALA217C, ALA217E, ARG88C, ARG88E, ASN173C, ASN84C, ASN84E, ASP153C, ASP153E, ASP210C, ASP210E, ASP214C, ASP214E, ASP235C, ASP235E, ASP236C, ASP236E, ASP237C, ASP237E, GLN239C, GLN239E, GLN242C, GLN242E, GLU150C, GLU150E, GLU202E, GLY152C, GLY152E, GLY171C, GLY175C, GLY176E, GLY204C, GLY204E, GLY208C, GLY208E, GLY240C, GLY240E, HIS151C, HIS151E, HIS166E, HIS205C, HIS205E, HIS211C, HIS211E, ILE241C, ILE241E, LEU163E, LEU207C, LEU207E, LEU209C, LEU209E, LEU244C, LEU244E, LEU90C, LEU90E, LYS213C, LYS213E, LYS91C, LYS91E, MET219C, MET219E, PHE154C, PHE154E, PHE168C, PHE168E, PHE203E, PHE220C, PHE86C, PHE86E, PRO156C, PRO156E, PRO169C, PRO169E, PRO170C, PRO170E, PRO172C, PRO221E, PRO87C, PRO87E, SER206C, SER206E, SER212C, SER212E, SER243C, SER243E, THR89C, THR89E, TRP124E, TYR155C, TYR155E, TYR174C, TYR174E, TYR245E, TYR83C, TYR83E, VAL238C, VAL238E, VAL85C, VAL85E
• C-G: ARG88C, ASN84C, GLU112G, GLU114G, HIS110G, HIS230G, LYS115G, LYS118G, LYS119G, LYS91C, PHE231G, SER111G, SER229G, SER243C, THR109G, TYR83C, VAL85C
• D-F: ALA167D, ALA167F, ALA217D, ARG88D, ARG88F, ASN173D, ASN84D, ASN84F, ASP153D, ASP153F, ASP210D, ASP210F, ASP214D, ASP214F, ASP235D, ASP236D, ASP236F, ASP237D, ASP237F, GLN239D, GLN239F, GLN242D, GLU150D, GLU150F, GLU202F, GLY152D, GLY152F, GLY171D, GLY175D, GLY176F, GLY204D, GLY204F, GLY208D, GLY208F, GLY240D, GLY240F, HIS151D, HIS151F, HIS166F, HIS205D, HIS205F, HIS211D, HIS211F, ILE241D, ILE241F, LEU163F, LEU207D, LEU207F, LEU209D, LEU209F, LEU244D, LEU244F, LEU90D, LEU90F, LYS213D, LYS213F, LYS91D, LYS91F, MET219D, MET219F, PHE154D, PHE154F, PHE168D, PHE168F, PHE203F, PHE86D, PHE86F, PRO156D, PRO156F, PRO169D, PRO169F, PRO170D, PRO170F, PRO172D, PRO221F, PRO87D, PRO87F, SER206D, SER206F, SER212D, SER212F, SER243D, SER243F, THR89D, THR89F, TRP92F, TYR155D, TYR155F, TYR174D, TYR174F, TYR245D, TYR245F, TYR83F, VAL238D, VAL85D, VAL85F
• D-H: ARG88D, GLU112H, GLU114H, LYS115H, LYS118H, LYS91D, PHE86D, SER111H, SER243D, THR109H, THR89D, VAL85D
• E-F: ALA140F, ARG100F, ARG134F, ASN131F, ASN173F, ASN96F, ASP137F, ASP141F, ASP214E, GLY138F, GLY171F, GLY192E, GLY216E, GLY227E, HIS136F, ILE139F, ILE222E, LEU135F, LEU164E, LEU97F, LYS191E, LYS91F, LYS94F, PHE132F, PHE220E, PRO172F, PRO215E, SER161E, SER189E, SER190E, SER93F, THR133F, THR187E, THR224E, THR226E, THR89F, THR98F, TRP92F, TYR193E, TYR223E, TYR225E
• E-G: ASP126G, ASP235E, ASP236E, ASP249E, GLN239E, GLN242E, GLY240E, GLY246E, GLY248E, GLY248G, HIS230G, ILE241E, LEU244E, LEU90E, LYS115G, LYS118G, LYS119G, LYS122G, LYS228G, LYS91E, MET232G, PHE231G, PRO129E, PRO247E, SER229G, SER243E, TYR245E, VAL123G, VAL127E, VAL127G, VAL238E
• F-H: ASP126H, ASP249F, GLN239F, GLN242F, GLY227H, GLY246F, ILE241F, LEU244F, LEU90F, LYS115H, LYS118H, LYS119H, LYS122H, LYS91F, MET232H, PHE231H, PRO129F, PRO247F, SER243F, THR128F, TYR245F, VAL127H
• G-H: ALA140H, ALA217G, ARG100H, ARG134H, ASN131H, ASN173H, ASN194G, ASN96H, ASP137H, ASP141H, ASP214G, GLY138H, GLY162G, GLY192G, GLY216G, GLY227G, HIS136H, ILE139H, ILE222G, LEU135H, LEU164G, LEU97H, LYS191G, LYS213G, LYS228G, LYS91H, LYS94H, PHE132H, PHE220G, PRO172H, PRO215G, SER161G, SER189G, SER190G, SER229G, SER93H, THR133H, THR187G, THR224G, THR226G, THR98H, TRP92H, TYR193G, TYR223G, TYR225G