2FJD

adenosine-5-phosphosulfate reductase in complex with sulfite (covalent adduct)

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 332
  • Norm. En. per Res.: -6.2149
• 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-C	-86.5163	-44.6663	-315.916	-447.0986	174	14	2	14402	7	58	70
A-B	-313.4789	-317.7136	-1432.15	-2063.3425	332	55	25	51174	22	141	108
A-D	-24.6162	-70.0399	-233.903	-328.5591	88	11	6	9503	4	25	25
C-B	-24.1938	-64.6197	-237.092	-325.9054	88	9	6	9599	4	25	24
C-D	-291.6601	-312.2597	-1429.02	-2032.9398	332	64	25	50977	23	140	108

Interface residues

• A-C: ALA2229C, ALA2230C, ALA2287C, ALA229A, ALA230A, ALA2374C, ALA2387C, ALA2388C, ALA2504C, ALA2533C, ALA2546C, ALA287A, ALA388A, ALA504A, ALA533A, ALA546A, ARG2222C, ARG2224C, ARG222A, ARG224A, ARG2520C, ARG2545C, ARG2602C, ARG520A, ARG545A, ARG602A, ASN2286C, ASN2329C, ASN2377C, ASN2508C, ASN2539C, ASN286A, ASN329A, ASN377A, ASN508A, ASN539A, ASP2268C, ASP2327C, ASP2505C, ASP2506C, ASP2526C, ASP2556C, ASP2604C, ASP268A, ASP327A, ASP505A, ASP506A, ASP526A, ASP556A, ASP604A, CYS2375C, CYS375A, GLN2330C, GLN2376C, GLN2383C, GLN2516C, GLN2522C, GLN2544C, GLN330A, GLN376A, GLN383A, GLN516A, GLN522A, GLN544A, GLU2228C, GLU228A, GLU2324C, GLU2386C, GLU2527C, GLU2540C, GLU2548C, GLU2555C, GLU324A, GLU386A, GLU527A, GLU540A, GLU548A, GLU555A, GLY2227C, GLY2269C, GLY227A, GLY2289C, GLY2328C, GLY269A, GLY289A, GLY328A, ILE2325C, ILE2332C, ILE2378C, ILE2512C, ILE2524C, ILE2532C, ILE2535C, ILE325A, ILE332A, ILE378A, ILE512A, ILE524A, ILE532A, ILE535A, LEU2323C, LEU2372C, LEU2513C, LEU2543C, LEU2549C, LEU323A, LEU372A, LEU513A, LEU543A, LEU549A, LYS2006C, LYS2267C, LYS2523C, LYS2537C, LYS2541C, LYS267A, LYS523A, LYS537A, LYS541A, LYS6A, MET2326C, MET2542C, MET326A, MET542A, PHE2552C, PHE552A, PRO2005C, PRO2223C, PRO223A, PRO2331C, PRO2384C, PRO2606C, PRO331A, PRO384A, SER2225C, SER225A, SER2385C, SER385A, THR2226C, THR226A, THR2503C, THR2534C, THR2538C, THR2603C, THR503A, THR534A, THR538A, THR603A, TRP2373C, TRP2515C, TRP373A, TRP515A, TYR2003C, TYR2004C, TYR2270C, TYR2288C, TYR2333C, TYR2528C, TYR2601C, TYR2605C, TYR270A, TYR288A, TYR333A, TYR3A, TYR4A, TYR528A, TYR601A, TYR605A, VAL2002C, VAL2507C, VAL2519C, VAL2A, VAL507A, VAL519A
• A-B: ALA110A, ALA113A, ALA158A, ALA160A, ALA161A, ALA164A, ALA229A, ALA230A, ALA236A, ALA358A, ALA370A, ALA374A, ALA38A, ALA41A, ALA42A, ALA459A, ALA45A, ALA460A, ALA462A, ALA463A, ALA58A, ALA59A, ALA65A, ALA67A, ALA720B, ALA776B, ALA803B, ALA825B, ALA832B, ALA850B, ARG114A, ARG173A, ARG198A, ARG224A, ARG232A, ARG427A, ARG457A, ARG465A, ARG563A, ARG570A, ARG577A, ARG62A, ARG718B, ARG742B, ARG765B, ARG781B, ARG793B, ARG799B, ARG805B, ARG82A, ASN377A, ASN426A, ASN727B, ASN741B, ASN794B, ASP107A, ASP111A, ASP117A, ASP239A, ASP268A, ASP361A, ASP364A, ASP379A, ASP411A, ASP564A, ASP728B, ASP733B, ASP745B, ASP763B, ASP769B, ASP785B, ASP78A, ASP91A, CYS375A, CYS721B, CYS725B, CYS747B, CYS750B, CYS753B, CYS777B, GLN369A, GLN376A, GLN381A, GLN383A, GLN522A, GLN637A, GLN68A, GLN813B, GLN845B, GLU106A, GLU124A, GLU151A, GLU159A, GLU167A, GLU172A, GLU228A, GLU356A, GLU357A, GLU360A, GLU382A, GLU40A, GLU410A, GLU455A, GLU469A, GLU567A, GLU56A, GLU573A, GLU61A, GLU640A, GLU722B, GLU735B, GLU743B, GLU749B, GLU816B, GLU820B, GLU823B, GLU824B, GLU829B, GLU834B, GLU836B, GLU842B, GLU90A, GLU9A, GLY118A, GLY127A, GLY150A, GLY166A, GLY227A, GLY231A, GLY269A, GLY36A, GLY408A, GLY456A, GLY48A, GLY64A, GLY69A, GLY766B, GLY774B, GLY775B, GLY782B, GLY795B, GLY810B, GLY817B, GLY81A, GLY833B, GLY839B, HIS115A, HIS121A, HIS149A, HIS353A, HIS566A, ILE130A, ILE148A, ILE156A, ILE157A, ILE237A, ILE354A, ILE378A, ILE458A, ILE467A, ILE639A, ILE724B, ILE77A, ILE786B, ILE804B, ILE812B, ILE837B, ILE838B, LEU122A, LEU128A, LEU219A, LEU363A, LEU371A, LEU372A, LEU412A, LEU468A, LEU47A, LEU50A, LEU518A, LEU565A, LEU568A, LEU70A, LEU729B, LEU732B, LEU773B, LEU798B, LEU79A, LEU826B, LEU830B, LEU831B, LEU89A, LYS125A, LYS132A, LYS154A, LYS162A, LYS267A, LYS352A, LYS461A, LYS46A, LYS471A, LYS57A, LYS6A, LYS734B, LYS736B, LYS755B, LYS791B, LYS796B, LYS7A, LYS801B, LYS827B, LYS847B, LYS848B, LYS849B, MET163A, MET365A, MET413A, MET569A, MET730B, MET746B, MET756B, MET787B, PHE123A, PHE238A, PHE359A, PHE362A, PHE453A, PHE466A, PHE643A, PHE704B, PHE800B, PHE802B, PHE815B, PHE818B, PHE843B, PRO129A, PRO155A, PRO223A, PRO380A, PRO409A, PRO414A, PRO514A, PRO5A, PRO702B, PRO726B, PRO744B, PRO772B, PRO779B, PRO808B, PRO814B, PRO819B, PRO821B, PRO835B, PRO844B, SER152A, SER225A, SER368A, SER63A, SER642A, SER752B, SER771B, SER784B, SER811B, SER828B, SER841B, THR119A, THR218A, THR226A, THR233A, THR240A, THR366A, THR454A, THR719B, THR731B, THR783B, THR789B, THR806B, THR807B, THR80A, THR822B, THR840B, THR88A, TRP126A, TRP131A, TRP234A, TRP373A, TRP44A, TRP515A, TRP641A, TRP748B, TRP788B, TRP809B, TYR112A, TYR153A, TYR235A, TYR270A, TYR355A, TYR393A, TYR39A, TYR3A, TYR425A, TYR43A, TYR4A, TYR635A, TYR723B, TYR740B, TYR751B, TYR767B, TYR76A, TYR770B, TYR792B, TYR8A, TYR92A, VAL109A, VAL116A, VAL120A, VAL165A, VAL197A, VAL2A, VAL367A, VAL464A, VAL60A, VAL636A, VAL638A, VAL66A, VAL754B, VAL764B, VAL768B, VAL778B, VAL790B, VAL797B, VAL846B, VAL93A
• A-D: ALA2739D, ALA2761D, ALA2776D, ALA504A, ALA551A, ALA561A, ARG222A, ARG2742D, ARG2765D, ARG2793D, ARG494A, ARG520A, ARG545A, ASN2706D, ASN2741D, ASN2794D, ASN508A, ASP2733D, ASP2745D, ASP2763D, ASP2769D, ASP500A, ASP505A, ASP506A, ASP556A, CYS2710D, CYS2747D, GLN516A, GLN522A, GLU2708D, GLU2743D, GLU510A, GLU527A, GLU548A, GLU555A, GLU558A, GLY2766D, GLY2774D, GLY2775D, GLY517A, ILE2762D, ILE512A, ILE524A, LEU2732D, LEU2773D, LEU501A, LEU513A, LEU518A, LEU521A, LEU549A, LEU553A, LEU557A, LEU560A, LYS2709D, LYS2736D, LYS2738D, LYS499A, LYS523A, LYS554A, LYS559A, MET2730D, MET2737D, PHE2704D, PHE552A, PRO2702D, PRO2707D, PRO2744D, PRO2772D, PRO509A, SER2703D, SER2771D, SER502A, THR2731D, THR503A, TRP515A, TYR2740D, TYR2767D, TYR2770D, TYR4A, TYR511A, TYR528A, TYR8A, VAL2705D, VAL2764D, VAL2768D, VAL2A, VAL507A, VAL519A
• C-B: ALA2504C, ALA2551C, ALA739B, ALA761B, ALA776B, ARG2222C, ARG2494C, ARG2520C, ARG2545C, ARG742B, ARG765B, ARG793B, ASN2508C, ASN706B, ASN741B, ASN794B, ASP2500C, ASP2505C, ASP2506C, ASP2556C, ASP733B, ASP745B, ASP763B, ASP769B, CYS710B, CYS747B, GLN2516C, GLN2522C, GLU2510C, GLU2527C, GLU2548C, GLU2555C, GLU2558C, GLU708B, GLU743B, GLY2517C, GLY712B, GLY766B, GLY774B, GLY775B, ILE2512C, ILE2524C, ILE762B, LEU2501C, LEU2513C, LEU2518C, LEU2521C, LEU2549C, LEU2553C, LEU2557C, LEU2560C, LEU732B, LEU773B, LYS2499C, LYS2523C, LYS2554C, LYS2559C, LYS709B, LYS736B, LYS738B, MET730B, MET737B, PHE2552C, PHE704B, PRO2509C, PRO702B, PRO707B, PRO744B, PRO772B, SER2502C, SER703B, SER771B, THR2503C, TRP2515C, TYR2004C, TYR2008C, TYR2498C, TYR2511C, TYR2528C, TYR740B, TYR767B, TYR770B, VAL2002C, VAL2507C, VAL2519C, VAL705B, VAL764B, VAL768B
• C-D: ALA2038C, ALA2041C, ALA2042C, ALA2045C, ALA2058C, ALA2059C, ALA2065C, ALA2067C, ALA2110C, ALA2113C, ALA2158C, ALA2160C, ALA2161C, ALA2164C, ALA2229C, ALA2230C, ALA2236C, ALA2358C, ALA2370C, ALA2374C, ALA2459C, ALA2460C, ALA2462C, ALA2463C, ALA2720D, ALA2739D, ALA2776D, ALA2803D, ALA2825D, ALA2832D, ALA2850D, ARG2062C, ARG2082C, ARG2114C, ARG2173C, ARG2198C, ARG2224C, ARG2232C, ARG2427C, ARG2457C, ARG2465C, ARG2563C, ARG2570C, ARG2577C, ARG2718D, ARG2742D, ARG2765D, ARG2781D, ARG2793D, ARG2799D, ARG2805D, ASN2377C, ASN2426C, ASN2727D, ASN2741D, ASN2794D, ASP2078C, ASP2091C, ASP2107C, ASP2111C, ASP2117C, ASP2239C, ASP2268C, ASP2361C, ASP2364C, ASP2379C, ASP2411C, ASP2564C, ASP2728D, ASP2733D, ASP2745D, ASP2763D, ASP2769D, ASP2785D, CYS2375C, CYS2721D, CYS2725D, CYS2747D, CYS2750D, CYS2753D, CYS2777D, GLN2068C, GLN2369C, GLN2376C, GLN2381C, GLN2383C, GLN2522C, GLN2637C, GLN2813D, GLN2845D, GLU2009C, GLU2040C, GLU2056C, GLU2061C, GLU2090C, GLU2106C, GLU2124C, GLU2151C, GLU2159C, GLU2172C, GLU2228C, GLU2356C, GLU2357C, GLU2360C, GLU2382C, GLU2410C, GLU2415C, GLU2455C, GLU2469C, GLU2567C, GLU2573C, GLU2640C, GLU2722D, GLU2735D, GLU2743D, GLU2749D, GLU2816D, GLU2820D, GLU2823D, GLU2824D, GLU2829D, GLU2834D, GLU2836D, GLU2842D, GLY2036C, GLY2048C, GLY2064C, GLY2069C, GLY2118C, GLY2127C, GLY2150C, GLY2166C, GLY2227C, GLY2231C, GLY2269C, GLY2271C, GLY2408C, GLY2456C, GLY2766D, GLY2774D, GLY2775D, GLY2782D, GLY2795D, GLY2810D, GLY2817D, GLY2833D, GLY2839D, HIS2115C, HIS2121C, HIS2149C, HIS2353C, HIS2566C, ILE2077C, ILE2130C, ILE2148C, ILE2156C, ILE2157C, ILE2237C, ILE2354C, ILE2378C, ILE2458C, ILE2467C, ILE2639C, ILE2724D, ILE2786D, ILE2804D, ILE2812D, ILE2837D, ILE2838D, LEU2047C, LEU2050C, LEU2070C, LEU2079C, LEU2089C, LEU2122C, LEU2128C, LEU2219C, LEU2363C, LEU2371C, LEU2372C, LEU2412C, LEU2468C, LEU2518C, LEU2565C, LEU2568C, LEU2574C, LEU2729D, LEU2732D, LEU2773D, LEU2798D, LEU2826D, LEU2830D, LEU2831D, LYS2006C, LYS2007C, LYS2046C, LYS2057C, LYS2125C, LYS2132C, LYS2154C, LYS2162C, LYS2267C, LYS2352C, LYS2461C, LYS2734D, LYS2736D, LYS2738D, LYS2755D, LYS2791D, LYS2796D, LYS2801D, LYS2827D, LYS2847D, LYS2848D, LYS2849D, MET2163C, MET2365C, MET2413C, MET2569C, MET2730D, MET2746D, MET2756D, MET2787D, PHE2123C, PHE2238C, PHE2359C, PHE2362C, PHE2453C, PHE2466C, PHE2704D, PHE2800D, PHE2802D, PHE2815D, PHE2818D, PHE2843D, PRO2005C, PRO2129C, PRO2155C, PRO2223C, PRO2380C, PRO2409C, PRO2414C, PRO2514C, PRO2702D, PRO2726D, PRO2744D, PRO2772D, PRO2779D, PRO2808D, PRO2814D, PRO2819D, PRO2821D, PRO2835D, PRO2844D, SER2063C, SER2152C, SER2225C, SER2368C, SER2642C, SER2752D, SER2771D, SER2784D, SER2811D, SER2828D, SER2841D, THR2080C, THR2088C, THR2119C, THR2218C, THR2226C, THR2233C, THR2240C, THR2366C, THR2454C, THR2719D, THR2731D, THR2783D, THR2789D, THR2806D, THR2807D, THR2822D, THR2840D, TRP2044C, TRP2126C, TRP2131C, TRP2234C, TRP2373C, TRP2515C, TRP2641C, TRP2748D, TRP2788D, TRP2809D, TYR2003C, TYR2004C, TYR2008C, TYR2039C, TYR2043C, TYR2076C, TYR2092C, TYR2112C, TYR2153C, TYR2235C, TYR2270C, TYR2355C, TYR2425C, TYR2635C, TYR2723D, TYR2740D, TYR2751D, TYR2767D, TYR2770D, TYR2792D, VAL2002C, VAL2060C, VAL2066C, VAL2093C, VAL2109C, VAL2116C, VAL2120C, VAL2165C, VAL2197C, VAL2367C, VAL2464C, VAL2636C, VAL2638C, VAL2754D, VAL2764D, VAL2768D, VAL2778D, VAL2790D, VAL2797D, VAL2846D