1QPQ

structure of quinolinic acid phosphoribosyltransferase from mycobacterium tuberculosis: a potential tb drug target

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 239
  • Norm. En. per Res.: -3.62
• Hub Node: A(4)

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	-78.7537	-107.4644	-678.972	-865.1902	239	54	30	28762	8	95	91
A-C	0.0	0.0	-71.8144	-71.8144	35	2	0	2826	0	4	6
A-D	0.0	16.8537	-0.4339	16.4198	22	0	0	112	0	4	16
A-E	0.0	0.0	-70.5708	-70.5708	34	2	0	2765	0	4	6
B-D	0.0	0.0	-61.8608	-61.8608	30	1	0	2472	0	3	5
B-E	0.0	17.4312	-0.7005	16.7307	22	0	0	152	0	4	16
B-F	0.0	0.0	-66.4669	-66.4669	31	0	0	2556	0	3	5
C-D	-76.7485	-110.0285	-651.173	-837.95	238	42	28	28730	8	93	94
C-E	0.0	0.0	-64.0903	-64.0903	31	1	0	2562	0	4	5
C-F	0.0	0.0	-0.0833	-0.0833	14	0	0	24	0	0	11
D-F	0.0	0.0	-67.8674	-67.8674	32	0	0	2588	0	4	5
E-F	-70.1557	-106.5161	-648.288	-824.9598	237	46	29	28628	8	95	92

Interface residues

• A-B: ALA103A, ALA10A, ALA11A, ALA13A, ALA147A, ALA14A, ALA168A, ALA169A, ALA16A, ALA177A, ALA178A, ALA179A, ALA185A, ALA188A, ALA192A, ALA193A, ALA271A, ALA33A, ALA39A, ALA43A, ALA509B, ALA510B, ALA511B, ALA513B, ALA514B, ALA516B, ALA533B, ALA539B, ALA543B, ALA603B, ALA647B, ALA668B, ALA669B, ALA677B, ALA678B, ALA679B, ALA685B, ALA688B, ALA692B, ALA693B, ALA771B, ALA9A, ARG105A, ARG139A, ARG146A, ARG162A, ARG17A, ARG187A, ARG190A, ARG24A, ARG277A, ARG48A, ARG517B, ARG524B, ARG548B, ARG598B, ARG605B, ARG639B, ARG646B, ARG662B, ARG687B, ARG690B, ARG777B, ARG98A, ASN109A, ASN174A, ASN191A, ASN223A, ASN609B, ASN674B, ASN691B, ASN723B, ASP167A, ASP173A, ASP184A, ASP195A, ASP20A, ASP22A, ASP280A, ASP284A, ASP28A, ASP520B, ASP522B, ASP528B, ASP667B, ASP673B, ASP684B, ASP695B, ASP780B, ASP784B, CYS198A, CYS698B, GLN149A, GLN649B, GLU104A, GLU199A, GLU21A, GLU49A, GLU521B, GLU549B, GLU604B, GLU699B, GLY112A, GLY116A, GLY144A, GLY164A, GLY166A, GLY180A, GLY18A, GLY26A, GLY270A, GLY282A, GLY518B, GLY526B, GLY612B, GLY616B, GLY644B, GLY664B, GLY666B, GLY680B, GLY770B, GLY782B, HIS113A, HIS175A, HIS274A, HIS613B, HIS675B, HIS774B, ILE117A, ILE15A, ILE171A, ILE281A, ILE515B, ILE617B, ILE671B, ILE781B, LEU100A, LEU101A, LEU108A, LEU110A, LEU114A, LEU142A, LEU145A, LEU148A, LEU163A, LEU165A, LEU170A, LEU186A, LEU196A, LEU19A, LEU23A, LEU279A, LEU283A, LEU32A, LEU519B, LEU523B, LEU532B, LEU600B, LEU601B, LEU608B, LEU610B, LEU614B, LEU642B, LEU645B, LEU648B, LEU663B, LEU665B, LEU670B, LEU686B, LEU696B, LEU779B, LEU783B, LYS140A, LYS150A, LYS172A, LYS640B, LYS650B, LYS672B, MET107A, MET285A, MET607B, MET785B, PRO143A, PRO194A, PRO197A, PRO27A, PRO36A, PRO527B, PRO536B, PRO643B, PRO694B, PRO697B, SER181A, SER275A, SER44A, SER544B, SER681B, SER775B, THR102A, THR106A, THR138A, THR141A, THR273A, THR30A, THR31A, THR34A, THR41A, THR530B, THR531B, THR534B, THR541B, THR597B, THR602B, THR606B, THR638B, THR641B, THR773B, THR97A, TRP506B, TRP6A, TYR25A, TYR525B, VAL111A, VAL176A, VAL182A, VAL189A, VAL276A, VAL278A, VAL29A, VAL35A, VAL529B, VAL535B, VAL558B, VAL58A, VAL676B, VAL682B, VAL689B, VAL776B, VAL778B
• A-C: ALA1050C, ALA1089C, ALA225A, ALA232A, ARG1048C, ARG235A, ARG239A, ASP1280C, ASP1284C, ASP209A, GLN228A, GLN230A, GLN234A, GLU1049C, GLU1088C, GLU206A, GLU261A, GLY1087C, GLY1282C, LEU205A, MET1285C, PRO1085C, PRO1086C, SER1044C, THR1047C, THR229A, THR231A, THR258A, THR262A, TRP227A, TYR259A, VAL1046C, VAL1084C, VAL226A, VAL233A
• A-D: ALA1677D, ALA1725D, ALA177A, ALA225A, ASN1723D, ASN223A, ASP1673D, ASP1703D, ASP173A, ASP203A, GLN1707D, GLN1728D, GLN207A, GLN228A, GLU1706D, GLU206A, SER1704D, SER204A, TRP1727D, TRP227A, VAL1676D, VAL176A
• A-E: ALA2225E, ALA2232E, ALA50A, ALA89A, ARG2235E, ARG2239E, ARG48A, ASP2209E, ASP280A, ASP284A, GLN2228E, GLN2230E, GLN2234E, GLU2206E, GLU2261E, GLU49A, GLU88A, GLY282A, GLY87A, LEU2205E, MET285A, PRO85A, PRO86A, SER44A, THR2229E, THR2231E, THR2258E, THR2262E, THR47A, TRP2227E, VAL2226E, VAL2233E, VAL46A, VAL84A
• B-D: ALA1725D, ALA1732D, ALA550B, ALA589B, ARG1735D, ARG548B, ASP780B, ASP784B, GLN1728D, GLN1730D, GLN1734D, GLU1706D, GLU1761D, GLU549B, GLU588B, GLY587B, GLY782B, LEU1705D, MET785B, PRO585B, PRO586B, SER544B, THR1729D, THR1731D, THR1758D, THR1762D, THR547B, TRP1727D, VAL1726D, VAL546B
• B-E: ALA2177E, ALA2225E, ALA677B, ALA725B, ASN2223E, ASN723B, ASP2173E, ASP2203E, ASP673B, ASP703B, ASP722B, GLN2207E, GLN2228E, GLN707B, GLU2206E, GLU706B, SER2204E, SER704B, TRP2227E, TRP727B, VAL2176E, VAL676B
• B-F: ALA2550F, ALA2589F, ALA725B, ALA732B, ARG2548F, ARG735B, ASP2780F, ASP2784F, GLN728B, GLN730B, GLN734B, GLU2549F, GLU2588F, GLU706B, GLU761B, GLY2587F, GLY2782F, LEU705B, MET2785F, PRO2585F, PRO2586F, SER2544F, THR2547F, THR729B, THR731B, THR758B, THR762B, TRP727B, TYR759B, VAL2546F, VAL726B
• C-D: ALA1009C, ALA1010C, ALA1011C, ALA1013C, ALA1014C, ALA1016C, ALA1033C, ALA1039C, ALA1043C, ALA1103C, ALA1147C, ALA1168C, ALA1169C, ALA1177C, ALA1178C, ALA1179C, ALA1185C, ALA1188C, ALA1192C, ALA1193C, ALA1271C, ALA1509D, ALA1510D, ALA1511D, ALA1513D, ALA1514D, ALA1516D, ALA1533D, ALA1539D, ALA1543D, ALA1603D, ALA1647D, ALA1668D, ALA1669D, ALA1677D, ALA1678D, ALA1679D, ALA1685D, ALA1688D, ALA1692D, ALA1693D, ALA1771D, ARG1017C, ARG1024C, ARG1048C, ARG1098C, ARG1105C, ARG1139C, ARG1146C, ARG1162C, ARG1187C, ARG1190C, ARG1277C, ARG1517D, ARG1524D, ARG1548D, ARG1598D, ARG1605D, ARG1639D, ARG1646D, ARG1662D, ARG1687D, ARG1690D, ARG1777D, ASN1109C, ASN1174C, ASN1191C, ASN1223C, ASN1609D, ASN1674D, ASN1691D, ASN1723D, ASP1020C, ASP1022C, ASP1028C, ASP1167C, ASP1173C, ASP1184C, ASP1195C, ASP1280C, ASP1284C, ASP1520D, ASP1522D, ASP1528D, ASP1667D, ASP1673D, ASP1684D, ASP1695D, ASP1780D, ASP1784D, CYS1198C, CYS1698D, GLN1149C, GLN1649D, GLU1021C, GLU1049C, GLU1104C, GLU1199C, GLU1521D, GLU1549D, GLU1604D, GLU1699D, GLY1018C, GLY1026C, GLY1112C, GLY1116C, GLY1144C, GLY1164C, GLY1166C, GLY1180C, GLY1270C, GLY1282C, GLY1518D, GLY1526D, GLY1612D, GLY1616D, GLY1644D, GLY1664D, GLY1666D, GLY1680D, GLY1770D, GLY1782D, HIS1113C, HIS1175C, HIS1274C, HIS1613D, HIS1675D, HIS1774D, ILE1015C, ILE1117C, ILE1171C, ILE1281C, ILE1515D, ILE1617D, ILE1671D, ILE1781D, LEU1019C, LEU1023C, LEU1032C, LEU1100C, LEU1101C, LEU1108C, LEU1110C, LEU1114C, LEU1142C, LEU1145C, LEU1148C, LEU1163C, LEU1165C, LEU1170C, LEU1186C, LEU1196C, LEU1279C, LEU1283C, LEU1519D, LEU1523D, LEU1532D, LEU1600D, LEU1601D, LEU1608D, LEU1610D, LEU1614D, LEU1642D, LEU1645D, LEU1648D, LEU1663D, LEU1665D, LEU1670D, LEU1686D, LEU1696D, LEU1779D, LEU1783D, LYS1140C, LYS1150C, LYS1172C, LYS1640D, LYS1650D, LYS1672D, MET1107C, MET1285C, MET1607D, MET1785D, PRO1027C, PRO1036C, PRO1143C, PRO1194C, PRO1197C, PRO1527D, PRO1536D, PRO1643D, PRO1694D, PRO1697D, SER1044C, SER1181C, SER1275C, SER1544D, SER1681D, SER1775D, THR1030C, THR1031C, THR1034C, THR1041C, THR1097C, THR1102C, THR1106C, THR1138C, THR1141C, THR1273C, THR1530D, THR1531D, THR1534D, THR1541D, THR1597D, THR1602D, THR1606D, THR1638D, THR1641D, THR1773D, TRP1006C, TRP1506D, TYR1025C, TYR1525D, VAL1029C, VAL1035C, VAL1058C, VAL1176C, VAL1182C, VAL1189C, VAL1276C, VAL1278C, VAL1529D, VAL1535D, VAL1558D, VAL1676D, VAL1682D, VAL1689D, VAL1776D, VAL1778D
• C-E: ALA1225C, ALA1232C, ALA2050E, ALA2089E, ARG1235C, ARG2048E, ASP2280E, ASP2284E, GLN1228C, GLN1230C, GLN1234C, GLU1206C, GLU1261C, GLU2049E, GLU2088E, GLY2087E, GLY2282E, LEU1205C, MET2285E, PRO2085E, PRO2086E, SER2044E, THR1229C, THR1231C, THR1258C, THR1262C, THR2047E, TRP1227C, TYR1259C, VAL1226C, VAL2046E
• C-F: ALA1177C, ALA2677F, ASN1223C, ASN2723F, ASP1203C, ASP2703F, GLN1207C, GLN2707F, GLU1206C, GLU2706F, SER1204C, SER2704F, TRP1227C, TRP2727F
• D-F: ALA1550D, ALA1589D, ALA2725F, ALA2732F, ARG1548D, ARG2735F, ASP1780D, ASP1784D, GLN2728F, GLN2730F, GLN2734F, GLU1549D, GLU1588D, GLU2706F, GLU2761F, GLY1587D, GLY1782D, LEU2705F, MET1785D, PRO1585D, PRO1586D, SER1544D, THR1547D, THR2729F, THR2731F, THR2758F, THR2762F, TRP2727F, VAL1546D, VAL1584D, VAL2726F, VAL2733F
• E-F: ALA2009E, ALA2010E, ALA2011E, ALA2013E, ALA2014E, ALA2016E, ALA2033E, ALA2039E, ALA2043E, ALA2103E, ALA2147E, ALA2168E, ALA2169E, ALA2177E, ALA2178E, ALA2179E, ALA2185E, ALA2188E, ALA2192E, ALA2193E, ALA2271E, ALA2509F, ALA2510F, ALA2511F, ALA2513F, ALA2514F, ALA2516F, ALA2533F, ALA2539F, ALA2543F, ALA2603F, ALA2647F, ALA2668F, ALA2669F, ALA2677F, ALA2678F, ALA2679F, ALA2685F, ALA2688F, ALA2692F, ALA2693F, ALA2771F, ARG2017E, ARG2024E, ARG2048E, ARG2098E, ARG2105E, ARG2139E, ARG2146E, ARG2162E, ARG2187E, ARG2190E, ARG2277E, ARG2517F, ARG2524F, ARG2548F, ARG2598F, ARG2605F, ARG2639F, ARG2646F, ARG2662F, ARG2687F, ARG2690F, ARG2777F, ASN2109E, ASN2174E, ASN2191E, ASN2223E, ASN2609F, ASN2674F, ASN2691F, ASN2723F, ASP2020E, ASP2022E, ASP2028E, ASP2167E, ASP2173E, ASP2184E, ASP2195E, ASP2222E, ASP2280E, ASP2284E, ASP2520F, ASP2522F, ASP2528F, ASP2667F, ASP2673F, ASP2684F, ASP2695F, ASP2780F, ASP2784F, CYS2198E, CYS2698F, GLN2149E, GLN2649F, GLU2021E, GLU2104E, GLU2199E, GLU2521F, GLU2549F, GLU2604F, GLU2699F, GLY2018E, GLY2026E, GLY2112E, GLY2116E, GLY2144E, GLY2164E, GLY2166E, GLY2180E, GLY2270E, GLY2282E, GLY2518F, GLY2526F, GLY2612F, GLY2616F, GLY2644F, GLY2664F, GLY2666F, GLY2680F, GLY2770F, GLY2782F, HIS2113E, HIS2175E, HIS2274E, HIS2613F, HIS2675F, HIS2774F, ILE2015E, ILE2117E, ILE2171E, ILE2281E, ILE2515F, ILE2617F, ILE2671F, ILE2781F, LEU2019E, LEU2023E, LEU2032E, LEU2100E, LEU2101E, LEU2108E, LEU2110E, LEU2114E, LEU2142E, LEU2145E, LEU2148E, LEU2163E, LEU2165E, LEU2170E, LEU2186E, LEU2196E, LEU2279E, LEU2283E, LEU2519F, LEU2523F, LEU2532F, LEU2600F, LEU2601F, LEU2608F, LEU2610F, LEU2614F, LEU2642F, LEU2645F, LEU2648F, LEU2663F, LEU2665F, LEU2670F, LEU2686F, LEU2696F, LEU2779F, LEU2783F, LYS2140E, LYS2150E, LYS2172E, LYS2640F, LYS2650F, LYS2672F, MET2107E, MET2285E, MET2607F, MET2785F, PRO2027E, PRO2036E, PRO2143E, PRO2194E, PRO2197E, PRO2527F, PRO2536F, PRO2643F, PRO2694F, PRO2697F, SER2181E, SER2275E, SER2544F, SER2681F, SER2775F, THR2030E, THR2031E, THR2034E, THR2041E, THR2097E, THR2102E, THR2106E, THR2138E, THR2141E, THR2273E, THR2530F, THR2531F, THR2534F, THR2541F, THR2597F, THR2602F, THR2606F, THR2638F, THR2641F, THR2773F, TRP2006E, TRP2506F, TYR2025E, TYR2525F, VAL2029E, VAL2035E, VAL2058E, VAL2176E, VAL2182E, VAL2189E, VAL2276E, VAL2278E, VAL2529F, VAL2535F, VAL2558F, VAL2676F, VAL2682F, VAL2689F, VAL2776F, VAL2778F