1NLX

crystal structure of phl p 6, a major timothy grass pollen allergen co-crystallized with zinc

• Total interactions analyzed: 91
• Total true interactions: 25
• Strongest Interaction:
  • Chains: I-M
  • Int. Res.: 73
  • Norm. En. per Res.: -2.826
• 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	0.0	26.0294	-79.5855	-53.5561	48	4	3	3592	4	8	8
A-M	0.0	22.3411	-33.723	-11.3819	40	3	0	1892	0	10	8
A-N	0.0	-14.409	-178.165	-192.574	71	10	9	7303	8	30	27
B-F	0.0	1.8273	-41.9057	-40.0784	38	9	2	2430	1	10	6
B-L	0.0	0.0	-4.8931	-4.8931	16	0	0	505	0	6	3
B-N	-4.6962	24.8966	-26.5634	-6.363	38	1	0	1506	0	10	7
C-D	0.0	19.1015	-76.5448	-57.4433	47	1	2	3424	4	8	8
C-F	0.0	19.7396	-30.5927	-10.8531	40	3	0	1771	0	10	8
D-E	0.0	20.56	-32.0637	-11.5037	39	3	0	1810	0	10	8
D-F	0.0	-12.023	-179.168	-191.191	73	9	10	7387	8	30	30
E-F	0.0	18.4952	-74.9836	-56.4884	47	0	2	3389	4	8	8
E-K	0.0	21.3058	-34.8201	-13.5143	39	4	0	1815	0	10	8
E-L	0.0	-15.2356	-170.994	-186.2296	73	10	10	7279	8	30	30
F-L	-5.24	24.5394	-37.6543	-18.3549	36	2	0	1759	0	10	6
F-N	0.0	0.0	-3.5994	-3.5994	15	0	0	456	0	5	3
G-H	0.0	21.2451	-72.6486	-51.4035	46	3	2	3395	4	8	8
G-K	-6.3217	-14.907	-179.068	-200.2967	74	13	9	7392	8	30	30
G-L	0.0	25.034	-43.1591	-18.1251	42	5	0	2086	0	11	8
H-K	0.0	20.6753	-35.0215	-14.3462	38	3	0	1844	0	9	8
I-J	0.0	17.703	-76.8173	-59.1143	46	3	1	3430	4	8	8
I-M	-13.2931	-14.6544	-178.35	-206.2975	73	14	9	7356	8	30	30
I-N	0.0	21.3242	-36.1626	-14.8384	38	3	0	1873	0	9	8
J-M	-2.3436	25.1718	-41.5166	-18.6883	42	6	0	2026	0	11	8
K-L	0.0	17.1582	-77.687	-60.5288	46	4	2	3441	4	8	8
M-N	0.0	23.1547	-71.303	-48.1482	46	4	1	3427	4	8	8

Interface residues

• A-B: ALA451A, ALA453A, ALA457A, ALA651B, ALA653B, ALA657B, ASN469A, ASN473A, ASN669B, ASN673B, ASP465A, ASP476A, ASP665B, ASP676B, GLN459A, GLN659B, GLU466A, GLU666B, HIS477A, HIS677B, LEU450A, LEU460A, LEU464A, LEU650B, LEU660B, LEU664B, LYS447A, LYS456A, LYS463A, LYS483A, LYS647B, LYS656B, LYS663B, LYS683B, PRO458A, PRO462A, PRO658B, PRO662B, SER455A, SER655B, TYR468A, TYR472A, TYR668B, TYR672B, VAL454A, VAL461A, VAL654B, VAL661B
• A-M: ALA2840M, ALA2841M, ALA2851M, ALA404A, ALA499A, ALA506A, ARG2848M, ARG496A, ASN2849M, ASN2869M, ASN2873M, ASP2852M, ASP2876M, GLN409A, GLU2839M, GLU408A, GLU413A, GLU503A, GLY500A, ILE412A, ILE498A, LEU2850M, LEU495A, LYS2847M, LYS2883M, LYS410A, PHE2842M, PHE2887M, PRO502A, SER2845M, SER2846M, THR2843M, THR405A, THR406A, THR501A, TYR2835M, TYR2868M, TYR2872M, VAL2844M, VAL507A
• A-N: ALA3070N, ALA3071N, ALA3074N, ALA3075N, ALA3078N, ALA3086N, ALA3094N, ALA3099N, ALA3106N, ALA470A, ALA471A, ALA474A, ALA475A, ALA478A, ALA486A, ALA494A, ALA499A, ALA506A, ARG3096N, ARG496A, ASN3069N, ASN3073N, ASN469A, ASN473A, ASP3065N, ASP3076N, ASP465A, ASP476A, GLN3059N, GLU3066N, GLU3093N, GLU3103N, GLU466A, GLU493A, GLU503A, GLY3100N, GLY500A, HIS3077N, HIS3090N, HIS3105N, HIS477A, HIS490A, HIS505A, ILE3097N, ILE3098N, ILE497A, ILE498A, LEU3089N, LEU3095N, LEU489A, LEU495A, LYS3063N, LYS463A, PHE3091N, PHE491A, PRO3062N, PRO3102N, PRO462A, PRO502A, THR3101N, THR501A, TYR3068N, TYR3072N, TYR468A, TYR472A, VAL3067N, VAL3104N, VAL3107N, VAL467A, VAL504A, VAL507A
• B-F: ALA1427F, ALA1432F, ALA1440F, ALA1441F, ALA627B, ALA632B, ALA640B, ALA641B, ASN1428F, ASN628B, ASP1433F, ASP633B, GLU1439F, GLU639B, LYS1434F, LYS1436F, LYS1447F, LYS634B, LYS636B, LYS647B, PHE1442F, PHE638B, PHE642B, PRO1430F, PRO630B, SER1445F, SER645B, THR1425F, THR1437F, THR1443F, THR625B, THR626B, THR637B, THR643B, VAL1429F, VAL1444F, VAL629B, VAL644B
• B-L: ALA2617L, ALA2624L, ALA627B, ARG2620L, ASN2616L, ASN628B, GLN2609L, GLU2613L, GLU681B, LYS2610L, LYS634B, PRO630B, PRO631B, THR2605L, THR2606L, VAL629B
• B-N: ALA3004N, ALA3099N, ALA3106N, ALA640B, ALA641B, ALA651B, ARG3096N, ARG648B, ASN649B, ASN669B, ASN673B, ASP652B, ASP676B, GLN3009N, GLU3008N, GLU3013N, GLU3103N, GLU639B, GLY3100N, ILE3012N, ILE3098N, LEU3095N, LEU650B, LYS647B, LYS683B, PHE642B, PHE687B, PRO3102N, SER645B, SER646B, THR3005N, THR3006N, THR3101N, THR643B, TYR668B, TYR672B, VAL3107N, VAL644B
• C-D: ALA1051D, ALA1053D, ALA1057D, ALA851C, ALA853C, ALA857C, ASN1069D, ASN1073D, ASN869C, ASN873C, ASP1065D, ASP1076D, ASP865C, ASP876C, GLN1059D, GLN859C, GLU1066D, GLU866C, HIS1077D, HIS877C, LEU1050D, LEU1060D, LEU1064D, LEU850C, LEU860C, LEU864C, LYS1047D, LYS1056D, LYS1063D, LYS1083D, LYS856C, LYS863C, LYS883C, PRO1058D, PRO1062D, PRO858C, PRO862C, SER1055D, SER855C, TYR1068D, TYR1072D, TYR868C, TYR872C, VAL1054D, VAL1061D, VAL854C, VAL861C
• C-F: ALA1404F, ALA1499F, ALA1506F, ALA840C, ALA841C, ALA851C, ARG1496F, ARG848C, ASN849C, ASN869C, ASN873C, ASP852C, ASP865C, ASP876C, GLN1409F, GLU1408F, GLU1413F, GLU1503F, GLU839C, GLY1500F, ILE1412F, ILE1498F, LEU850C, LYS1410F, LYS836C, LYS847C, PHE842C, PHE887C, PRO1502F, SER845C, SER846C, THR1405F, THR1406F, THR1501F, THR843C, TYR835C, TYR868C, TYR872C, VAL1507F, VAL844C
• D-E: ALA1004D, ALA1099D, ALA1106D, ALA1240E, ALA1241E, ALA1251E, ARG1096D, ARG1248E, ASN1249E, ASN1269E, ASN1273E, ASP1252E, ASP1265E, ASP1276E, GLN1009D, GLU1008D, GLU1013D, GLU1103D, GLU1239E, GLY1100D, ILE1012D, ILE1098D, LEU1250E, LYS1010D, LYS1236E, LYS1247E, PHE1242E, PHE1287E, PRO1102D, SER1245E, SER1246E, THR1005D, THR1006D, THR1101D, THR1243E, TYR1268E, TYR1272E, VAL1107D, VAL1244E
• D-F: ALA1070D, ALA1071D, ALA1074D, ALA1075D, ALA1078D, ALA1086D, ALA1094D, ALA1099D, ALA1106D, ALA1470F, ALA1471F, ALA1474F, ALA1475F, ALA1478F, ALA1486F, ALA1494F, ALA1499F, ALA1506F, ARG1096D, ARG1496F, ASN1069D, ASN1073D, ASN1469F, ASN1473F, ASP1065D, ASP1076D, ASP1465F, ASP1476F, GLN1059D, GLN1459F, GLU1008D, GLU1066D, GLU1093D, GLU1103D, GLU1466F, GLU1493F, GLU1503F, GLY1100D, GLY1500F, HIS1077D, HIS1090D, HIS1105D, HIS1477F, HIS1490F, HIS1505F, ILE1097D, ILE1098D, ILE1497F, ILE1498F, LEU1089D, LEU1095D, LEU1489F, LEU1495F, LYS1063D, LYS1463F, PHE1091D, PHE1491F, PRO1062D, PRO1102D, PRO1462F, PRO1502F, THR1101D, THR1501F, TYR1068D, TYR1072D, TYR1468F, TYR1472F, VAL1067D, VAL1104D, VAL1107D, VAL1467F, VAL1504F, VAL1507F
• E-F: ALA1251E, ALA1253E, ALA1257E, ALA1451F, ALA1453F, ALA1457F, ASN1269E, ASN1273E, ASN1469F, ASN1473F, ASP1265E, ASP1276E, ASP1465F, ASP1476F, GLN1259E, GLN1459F, GLU1266E, GLU1466F, HIS1277E, HIS1477F, LEU1250E, LEU1260E, LEU1264E, LEU1450F, LEU1460F, LEU1464F, LYS1256E, LYS1263E, LYS1283E, LYS1447F, LYS1456F, LYS1463F, LYS1483F, PRO1258E, PRO1262E, PRO1458F, PRO1462F, SER1255E, SER1455F, TYR1268E, TYR1272E, TYR1468F, TYR1472F, VAL1254E, VAL1261E, VAL1454F, VAL1461F
• E-K: ALA1204E, ALA1299E, ALA1306E, ALA2440K, ALA2441K, ALA2451K, ARG1296E, ARG2448K, ASN2449K, ASN2469K, ASN2473K, ASP2452K, ASP2465K, ASP2476K, GLN1209E, GLU1208E, GLU1213E, GLU1303E, GLU2439K, GLY1300E, ILE1212E, ILE1298E, LEU1295E, LEU2450K, LYS1210E, LYS2447K, PHE2442K, PHE2487K, PRO1302E, SER2445K, SER2446K, THR1205E, THR1206E, THR1301E, THR2443K, TYR2468K, TYR2472K, VAL1307E, VAL2444K
• E-L: ALA1270E, ALA1271E, ALA1274E, ALA1275E, ALA1278E, ALA1286E, ALA1294E, ALA1299E, ALA1306E, ALA2670L, ALA2671L, ALA2674L, ALA2675L, ALA2678L, ALA2686L, ALA2694L, ALA2699L, ALA2706L, ARG1296E, ARG2696L, ASN1269E, ASN1273E, ASN2669L, ASN2673L, ASP1265E, ASP1276E, ASP2665L, ASP2676L, GLN1259E, GLN2659L, GLU1208E, GLU1266E, GLU1293E, GLU1303E, GLU2666L, GLU2693L, GLU2703L, GLY1300E, GLY2700L, HIS1277E, HIS1290E, HIS1305E, HIS2677L, HIS2690L, HIS2705L, ILE1297E, ILE1298E, ILE2697L, ILE2698L, LEU1289E, LEU1295E, LEU2689L, LEU2695L, LYS1263E, LYS2663L, PHE1291E, PHE2691L, PRO1262E, PRO1302E, PRO2662L, PRO2702L, THR1301E, THR2701L, TYR1268E, TYR1272E, TYR2668L, TYR2672L, VAL1267E, VAL1304E, VAL1307E, VAL2667L, VAL2704L, VAL2707L
• F-L: ALA1440F, ALA1441F, ALA1451F, ALA2604L, ALA2699L, ARG1448F, ARG2696L, ASN1449F, ASN1469F, ASN1473F, ASP1476F, GLN2609L, GLU1439F, GLU2608L, GLU2613L, GLU2703L, GLY2700L, ILE2612L, ILE2698L, LEU1450F, LYS1447F, LYS1483F, LYS2610L, PHE1442F, PHE1487F, PRO2702L, SER1445F, SER1446F, THR1443F, THR2605L, THR2606L, THR2701L, TYR1468F, TYR1472F, VAL1444F, VAL2707L
• F-N: ALA1427F, ALA3017N, ALA3024N, ARG3020N, ASN1428F, ASN3016N, GLN3009N, GLU1481F, GLU3013N, LYS1434F, LYS3010N, PRO1430F, PRO1431F, THR3006N, VAL1429F
• G-H: ALA1651G, ALA1653G, ALA1657G, ALA1851H, ALA1853H, ALA1857H, ASN1669G, ASN1673G, ASN1869H, ASN1873H, ASP1665G, ASP1676G, ASP1865H, ASP1876H, GLN1659G, GLN1859H, GLU1666G, GLU1866H, HIS1677G, HIS1877H, LEU1650G, LEU1660G, LEU1664G, LEU1850H, LEU1860H, LEU1864H, LYS1656G, LYS1663G, LYS1683G, LYS1856H, LYS1863H, LYS1883H, PRO1658G, PRO1662G, PRO1858H, PRO1862H, SER1655G, SER1855H, TYR1668G, TYR1672G, TYR1868H, TYR1872H, VAL1654G, VAL1661G, VAL1854H, VAL1861H
• G-K: ALA1670G, ALA1671G, ALA1674G, ALA1675G, ALA1678G, ALA1686G, ALA1694G, ALA1699G, ALA1706G, ALA2470K, ALA2471K, ALA2474K, ALA2475K, ALA2478K, ALA2486K, ALA2494K, ALA2499K, ALA2506K, ARG1696G, ARG2496K, ASN1669G, ASN1673G, ASN2469K, ASN2473K, ASP1665G, ASP1676G, ASP2465K, ASP2476K, GLN1659G, GLN2459K, GLU1608G, GLU1666G, GLU1693G, GLU1703G, GLU2408K, GLU2466K, GLU2493K, GLU2503K, GLY1700G, GLY2500K, HIS1677G, HIS1690G, HIS1705G, HIS2477K, HIS2490K, HIS2505K, ILE1697G, ILE1698G, ILE2497K, ILE2498K, LEU1689G, LEU1695G, LEU2489K, LEU2495K, LYS1663G, LYS2463K, PHE1691G, PHE2491K, PRO1662G, PRO1702G, PRO2462K, PRO2502K, THR1701G, THR2501K, TYR1668G, TYR1672G, TYR2468K, TYR2472K, VAL1667G, VAL1704G, VAL1707G, VAL2467K, VAL2504K, VAL2507K
• G-L: ALA1604G, ALA1699G, ALA1706G, ALA2640L, ALA2641L, ALA2651L, ARG1696G, ARG2648L, ASN2649L, ASN2669L, ASN2673L, ASP2652L, ASP2676L, GLN1609G, GLU1608G, GLU1613G, GLU1703G, GLU2639L, GLY1700G, HIS2677L, ILE1612G, ILE1698G, LEU1660G, LEU1695G, LEU2650L, LYS1610G, LYS2636L, LYS2647L, PHE2642L, PHE2687L, PRO1702G, SER2645L, SER2646L, THR1605G, THR1606G, THR1701G, THR2643L, TYR2635L, TYR2668L, TYR2672L, VAL1707G, VAL2644L
• H-K: ALA1840H, ALA1841H, ALA1851H, ALA2404K, ALA2499K, ARG1848H, ARG2496K, ASN1849H, ASN1869H, ASN1873H, ASP1852H, ASP1865H, ASP1876H, GLN2409K, GLU1839H, GLU2408K, GLU2413K, GLU2503K, GLY2500K, ILE2412K, ILE2498K, LEU1850H, LYS1847H, LYS1883H, LYS2410K, PHE1842H, PHE1887H, PRO2502K, SER1845H, SER1846H, THR1843H, THR2405K, THR2406K, THR2501K, TYR1868H, TYR1872H, VAL1844H, VAL2507K
• I-J: ALA2051I, ALA2053I, ALA2057I, ALA2251J, ALA2253J, ALA2257J, ASN2069I, ASN2073I, ASN2269J, ASN2273J, ASP2065I, ASP2076I, ASP2265J, ASP2276J, GLN2059I, GLN2259J, GLU2066I, GLU2266J, HIS2077I, HIS2277J, LEU2050I, LEU2060I, LEU2064I, LEU2250J, LEU2260J, LEU2264J, LYS2056I, LYS2063I, LYS2083I, LYS2256J, LYS2263J, LYS2283J, PRO2058I, PRO2062I, PRO2258J, PRO2262J, SER2055I, SER2255J, TYR2068I, TYR2072I, TYR2268J, TYR2272J, VAL2054I, VAL2061I, VAL2254J, VAL2261J
• I-M: ALA2070I, ALA2071I, ALA2074I, ALA2075I, ALA2078I, ALA2086I, ALA2094I, ALA2099I, ALA2106I, ALA2870M, ALA2871M, ALA2874M, ALA2875M, ALA2878M, ALA2886M, ALA2894M, ALA2899M, ALA2906M, ARG2096I, ARG2896M, ASN2069I, ASN2073I, ASN2869M, ASN2873M, ASP2065I, ASP2076I, ASP2865M, ASP2876M, GLN2059I, GLN2859M, GLU2008I, GLU2066I, GLU2093I, GLU2103I, GLU2866M, GLU2893M, GLU2903M, GLY2100I, GLY2900M, HIS2077I, HIS2090I, HIS2105I, HIS2877M, HIS2890M, HIS2905M, ILE2097I, ILE2098I, ILE2897M, ILE2898M, LEU2089I, LEU2095I, LEU2889M, LEU2895M, LYS2063I, LYS2863M, PHE2091I, PHE2891M, PRO2062I, PRO2102I, PRO2862M, PRO2902M, THR2101I, THR2901M, TYR2068I, TYR2072I, TYR2868M, TYR2872M, VAL2067I, VAL2104I, VAL2107I, VAL2867M, VAL2904M, VAL2907M
• I-N: ALA2004I, ALA2099I, ALA3040N, ALA3041N, ALA3051N, ARG2096I, ARG3048N, ASN3049N, ASN3069N, ASN3073N, ASP3052N, ASP3065N, ASP3076N, GLN2009I, GLU2008I, GLU2013I, GLU2103I, GLU3039N, GLY2100I, ILE2012I, ILE2098I, LEU3050N, LYS2010I, LYS3047N, LYS3083N, PHE3042N, PHE3087N, PRO2102I, SER3045N, SER3046N, THR2005I, THR2006I, THR2101I, THR3043N, TYR3068N, TYR3072N, VAL2107I, VAL3044N
• J-M: ALA2240J, ALA2241J, ALA2251J, ALA2804M, ALA2899M, ALA2906M, ARG2248J, ARG2896M, ASN2249J, ASN2269J, ASN2273J, ASP2252J, ASP2276J, GLN2809M, GLU2239J, GLU2808M, GLU2813M, GLU2903M, GLY2900M, HIS2277J, ILE2812M, ILE2898M, LEU2250J, LEU2895M, LYS2236J, LYS2247J, LYS2283J, LYS2810M, PHE2242J, PHE2287J, PRO2902M, SER2245J, SER2246J, THR2243J, THR2805M, THR2806M, THR2901M, TYR2235J, TYR2268J, TYR2272J, VAL2244J, VAL2907M
• K-L: ALA2451K, ALA2453K, ALA2457K, ALA2651L, ALA2653L, ALA2657L, ASN2469K, ASN2473K, ASN2669L, ASN2673L, ASP2465K, ASP2476K, ASP2665L, ASP2676L, GLN2459K, GLN2659L, GLU2466K, GLU2666L, HIS2477K, HIS2677L, LEU2450K, LEU2460K, LEU2464K, LEU2650L, LEU2660L, LEU2664L, LYS2456K, LYS2463K, LYS2483K, LYS2656L, LYS2663L, LYS2683L, PRO2458K, PRO2462K, PRO2658L, PRO2662L, SER2455K, SER2655L, TYR2468K, TYR2472K, TYR2668L, TYR2672L, VAL2454K, VAL2461K, VAL2654L, VAL2661L
• M-N: ALA2851M, ALA2853M, ALA2857M, ALA3051N, ALA3053N, ALA3057N, ASN2869M, ASN2873M, ASN3069N, ASN3073N, ASP2865M, ASP2876M, ASP3065N, ASP3076N, GLN2859M, GLN3059N, GLU2866M, GLU3066N, HIS2877M, HIS3077N, LEU2850M, LEU2860M, LEU2864M, LEU3050N, LEU3060N, LEU3064N, LYS2856M, LYS2863M, LYS2883M, LYS3056N, LYS3063N, LYS3083N, PRO2858M, PRO2862M, PRO3058N, PRO3062N, SER2855M, SER3055N, TYR2868M, TYR2872M, TYR3068N, TYR3072N, VAL2854M, VAL2861M, VAL3054N, VAL3061N