1Y4Z

the crystal structure of nitrate reductase a, narghi, in complex with the q-site inhibitor pentachlorophenol

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 506
  • Norm. En. per Res.: -5.1961
• Hub Node: A(2)

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	-484.7653	-308.0902	-1836.36	-2629.2155	506	69	22	70114	42	210	200
A-C	-85.6841	7.9648	-230.599	-308.3183	62	16	6	8423	0	20	21
B-C	-162.2299	-155.3485	-734.238	-1051.8164	208	28	10	26459	12	60	67

Interface residues

• A-B: ALA105A, ALA1122A, ALA1124A, ALA1130A, ALA1146A, ALA1148A, ALA114B, ALA1156A, ALA124B, ALA136B, ALA151A, ALA156B, ALA167B, ALA18A, ALA191B, ALA194B, ALA200B, ALA264A, ALA26B, ALA277B, ALA279A, ALA279B, ALA283B, ALA284B, ALA285A, ALA288A, ALA296A, ALA365B, ALA366B, ALA368B, ALA418B, ALA440B, ALA448B, ALA450B, ALA466B, ALA529A, ALA96A, ARG107A, ARG1112A, ARG1147A, ARG114A, ARG1153A, ARG1167A, ARG116A, ARG1180A, ARG125B, ARG127B, ARG134B, ARG152A, ARG154A, ARG204B, ARG218B, ARG250B, ARG260A, ARG266B, ARG271A, ARG282B, ARG29A, ARG33B, ARG348B, ARG36A, ARG384B, ARG38A, ARG413B, ARG417B, ARG445B, ARG455B, ARG463B, ARG467B, ARG498B, ARG4B, ARG515A, ARG520A, ARG523A, ARG535A, ARG6A, ARG774A, ARG79A, ARG81A, ARG81B, ARG8A, ARG90A, ARG94A, ASN106A, ASN1104A, ASN110B, ASN1132A, ASN1170A, ASN1238A, ASN12B, ASN143B, ASN174B, ASN189B, ASN235B, ASN245A, ASN255A, ASN26A, ASN28A, ASN28B, ASN374B, ASN42B, ASN43B, ASN451B, ASN492B, ASN528A, ASN86A, ASP105B, ASP107B, ASP1103A, ASP1131A, ASP1133A, ASP1231A, ASP1234A, ASP1239A, ASP146B, ASP147B, ASP14B, ASP153B, ASP19A, ASP207B, ASP213B, ASP215B, ASP263A, ASP276B, ASP278B, ASP283A, ASP292A, ASP30A, ASP33A, ASP367B, ASP422B, ASP454B, ASP488B, ASP500B, ASP527A, ASP5A, ASP83A, CYS16B, CYS19B, CYS217B, CYS22B, CYS244B, CYS247B, CYS259B, CYS263B, CYS291A, CYS476B, CYS484B, CYS57A, CYS779A, CYS92A, GLN109B, GLN1152A, GLN1178A, GLN1179A, GLN121B, GLN1240A, GLN1242A, GLN12A, GLN150A, GLN171B, GLN214B, GLN23A, GLN255B, GLN258A, GLN363B, GLN37A, GLN40A, GLN517A, GLN73A, GLN74A, GLN75B, GLU102B, GLU1121A, GLU1166A, GLU116B, GLU1236A, GLU133B, GLU139B, GLU145B, GLU151B, GLU15A, GLU173B, GLU205B, GLU206B, GLU242B, GLU252B, GLU261B, GLU269A, GLU281B, GLU286A, GLU32A, GLU370B, GLU37B, GLU419B, GLU453B, GLU472B, GLU524A, GLU71A, GLU735A, GLU88A, GLY1111A, GLY1113A, GLY1114A, GLY1173A, GLY117B, GLY1181A, GLY1182A, GLY1235A, GLY1237A, GLY141B, GLY149B, GLY14A, GLY150B, GLY153A, GLY155A, GLY156A, GLY18B, GLY199B, GLY208B, GLY20A, GLY22A, GLY265B, GLY274A, GLY34A, GLY369B, GLY372B, GLY375B, GLY423B, GLY477B, GLY483B, GLY486B, GLY91A, GLY95A, HIS112B, HIS20B, HIS21A, HIS265A, HIS414B, HIS41A, HIS485B, HIS533A, HIS724A, HIS87A, ILE1129A, ILE1135A, ILE1168A, ILE1183A, ILE1230A, ILE123B, ILE138B, ILE17B, ILE201B, ILE209B, ILE212B, ILE245B, ILE249A, ILE267B, ILE280B, ILE287A, ILE362B, ILE376B, ILE385B, ILE449B, ILE44A, ILE518A, ILE519A, ILE521A, ILE785A, LEU108A, LEU1105A, LEU1106A, LEU1108A, LEU1110A, LEU1119A, LEU111B, LEU1171A, LEU117A, LEU1233A, LEU129B, LEU13B, LEU148B, LEU155B, LEU180B, LEU188B, LEU211B, LEU24A, LEU25A, LEU290A, LEU293A, LEU295A, LEU339B, LEU350B, LEU359B, LEU371B, LEU377B, LEU383B, LEU410B, LEU447B, LEU493B, LEU4A, LEU728A, LEU74B, LEU775A, LEU780A, LEU84A, LYS1094A, LYS109A, LYS1125A, LYS115A, LYS119A, LYS119B, LYS1226A, LYS137B, LYS140B, LYS154B, LYS15B, LYS203B, LYS216B, LYS243B, LYS273A, LYS276A, LYS27B, LYS289A, LYS2A, LYS2B, LYS416B, LYS424B, LYS47B, LYS490B, LYS531A, LYS60A, LYS64A, LYS73B, MET1107A, MET112A, MET1158A, MET1160A, MET135B, MET168B, MET177B, MET178B, MET1B, MET409B, MET412B, MET443B, PHE104B, PHE106B, PHE152B, PHE157A, PHE172B, PHE176B, PHE17A, PHE266A, PHE267A, PHE3A, PHE41B, PHE456B, PHE478B, PHE491B, PHE494B, PHE525A, PHE773A, PHE7A, PRO103B, PRO1115A, PRO1155A, PRO115B, PRO1172A, PRO122B, PRO126B, PRO142B, PRO181B, PRO190B, PRO249B, PRO256B, PRO257A, PRO262A, PRO282A, PRO297A, PRO357B, PRO358B, PRO361B, PRO378B, PRO48B, PRO76B, PRO82A, PRO85A, PRO89A, PRO93A, SER104A, SER1102A, SER1120A, SER1151A, SER1174A, SER118B, SER120B, SER147A, SER170B, SER198B, SER1A, SER23B, SER241B, SER246A, SER247A, SER260B, SER285B, SER32B, SER360B, SER364B, SER382B, SER461B, SER487B, SER514A, SER516A, SER536A, SER776A, SER777A, SER97A, SER99A, THR1109A, THR113B, THR1145A, THR16A, THR175B, THR21B, THR257B, THR25B, THR261A, THR262B, THR268A, THR275A, THR277A, THR27A, THR281A, THR31B, THR349B, THR420B, THR46B, THR479B, THR489B, THR532A, THR69A, THR72A, THR734A, THR75A, THR80A, TRP100A, TRP1095A, TRP1118A, TRP1134A, TRP1232A, TRP144B, TRP294A, TRP30B, TRP31A, TRP39A, TRP40B, TRP59A, TRP66B, TRP70A, TYR101A, TYR101B, TYR108B, TYR110A, TYR1162A, TYR169B, TYR179B, TYR202B, TYR244A, TYR248A, TYR248B, TYR269B, TYR272A, TYR275B, TYR284A, TYR35A, TYR38B, TYR415B, TYR444B, TYR446B, TYR452B, TYR62A, TYR781A, TYR792A, TYR98A, TYR9A, VAL1116A, VAL1149A, VAL1150A, VAL1154A, VAL1169A, VAL158A, VAL193B, VAL210B, VAL24B, VAL256A, VAL258B, VAL264B, VAL270A, VAL278A, VAL29B, VAL356B, VAL36B, VAL421B, VAL44B
• A-C: ALA18A, ALA223C, ARG216C, ARG222C, ARG224C, ARG27C, ARG29A, ARG36A, ARG6A, ARG8A, ASN26A, ASN28A, ASP19A, ASP29C, ASP30A, ASP5A, GLN12A, GLN219C, GLN23A, GLN32C, GLU15A, GLU212C, GLU32A, GLY14A, GLY20A, GLY22A, GLY31C, HIS21A, HIS225C, LEU21C, LEU220C, LEU24A, LEU25A, LEU26C, LEU4A, LYS13A, LYS217C, LYS2A, PHE17A, PHE3A, PHE7A, PRO210C, SER1A, SER208C, SER24C, THR16A, THR215C, THR27A, TRP207C, TRP25C, TRP31A, TRP35C, TYR213C, TYR218C, TYR28C, TYR30C, TYR33C, TYR35A, TYR9A, VAL209C, VAL211C, VAL221C
• B-C: ALA120C, ALA191B, ALA194B, ALA200B, ALA223C, ALA277B, ALA284B, ALA37C, ALA38C, ALA39B, ALA466B, ALA51C, ALA82B, ALA90B, ARG111C, ARG117C, ARG119C, ARG202C, ARG204B, ARG216C, ARG218B, ARG221B, ARG222C, ARG224C, ARG27C, ARG33B, ARG348B, ARG36C, ARG45C, ARG463B, ARG467B, ARG498B, ARG4B, ARG77B, ARG81B, ASN189B, ASN235B, ASN492B, ASN495B, ASN49C, ASN53C, ASN80B, ASN91B, ASP207B, ASP213B, ASP215B, ASP29C, ASP315B, ASP44C, ASP482B, ASP488B, ASP98B, ASP99B, CYS187B, CYS192B, CYS196B, CYS217B, CYS484B, GLN214B, GLN219C, GLN32C, GLN41C, GLN75B, GLU102B, GLU133B, GLU205B, GLU206B, GLU212C, GLU242B, GLU252B, GLU281B, GLU34B, GLU37B, GLU464B, GLU468B, GLY132B, GLY199B, GLY208B, GLY219B, GLY239B, GLY316B, GLY31C, GLY35B, GLY47C, GLY481B, GLY483B, GLY486B, GLY58C, GLY79B, GLY86B, GLY96B, HIS205C, HIS225C, HIS462B, HIS485B, HIS56C, HIS93B, ILE130B, ILE201B, ILE204C, ILE206C, ILE209B, ILE212B, ILE224B, ILE22C, ILE280B, ILE317B, ILE57C, ILE59C, ILE88B, ILE97B, LEU108C, LEU129B, LEU188B, LEU211B, LEU214C, LEU220C, LEU26C, LEU350B, LEU43C, LEU465B, LEU493B, LEU50C, LEU54C, LEU60C, LEU74B, LEU84B, LEU85B, LEU94B, LYS140B, LYS203B, LYS216B, LYS217C, LYS237B, LYS240B, LYS46C, LYS61B, LYS69B, LYS73B, LYS87B, MET135B, MET222B, MET42C, MET48C, MET78B, MET83B, PHE234B, PHE491B, PHE494B, PHE55C, PHE89B, PRO103B, PRO116C, PRO190B, PRO197B, PRO210C, PRO318B, PRO76B, PRO92B, PRO95B, SER115C, SER128B, SER198B, SER208C, SER238B, SER241B, SER39C, SER40C, SER460B, SER461B, SER487B, SER496B, SER52C, SER5B, THR121C, THR122C, THR123C, THR131B, THR195B, THR215C, THR349B, THR34C, TRP207C, TRP220B, TRP236B, TRP25C, TRP35C, TRP66B, TYR100B, TYR101B, TYR202B, TYR213C, TYR218C, TYR233B, TYR275B, TYR28C, TYR30C, TYR33C, TYR38B, TYR62B, VAL118C, VAL193B, VAL209C, VAL210B, VAL211C, VAL221C, VAL321B, VAL36B