1TI6

crystal structure of pyrogallol-phloroglucinol transhydroxylase from pelobacter acidigallici complexed with inhibitor 1,2,4,5-tetrahydroxy-benzene

• Total interactions analyzed: 66
• Total true interactions: 13
• Strongest Interaction:
  • Chains: I-J
  • Int. Res.: 233
  • Norm. En. per Res.: -4.0323
• Hub Node: E(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	-136.1036	-134.7505	-656.767	-927.6211	235	31	5	24990	10	81	78
B-H	-9.5561	0.0	-7.3323	-16.8884	12	5	0	441	4	6	10
C-D	-138.5218	-127.9693	-643.106	-909.5971	230	32	5	24907	9	82	77
E-F	-118.0009	-131.0214	-673.354	-922.3763	233	33	5	25027	11	81	76
E-G	0.0	-16.1823	-2.4796	-18.662	10	0	0	144	1	12	9
E-H	0.0	-10.6659	-2.8178	-13.4837	7	0	0	167	1	4	5
E-J	0.0	-2.3681	-0.1228	-2.491	6	0	0	43	0	4	5
F-G	0.0	-9.8404	-2.7088	-12.5492	8	0	0	188	1	4	5
F-H	-21.0443	-35.8583	-113.064	-169.9666	81	2	2	5623	3	32	23
F-I	0.0	-1.3477	-0.6251	-1.9728	6	0	0	110	0	7	4
G-H	-125.0191	-136.7821	-669.058	-930.8592	232	29	5	24837	11	81	76
I-J	-133.3734	-133.9079	-672.246	-939.5272	233	30	5	24901	13	82	78
K-L	-120.6841	-131.2256			42

Interface residues

• A-B: ALA11B, ALA139B, ALA146B, ALA201B, ALA256A, ALA260A, ALA329A, ALA334A, ALA336A, ALA60A, ALA64A, ARG144B, ARG193B, ARG234A, ARG235A, ARG257A, ARG27A, ARG333A, ARG337A, ARG41B, ARG44B, ARG50B, ARG53B, ARG55A, ARG58B, ARG64B, ARG6A, ARG740A, ARG761A, ARG773A, ASN148B, ASN17B, ASN18B, ASN190B, ASN230B, ASN232A, ASN253A, ASN30B, ASN47B, ASN569A, ASN59B, ASN62B, ASN751A, ASN755A, ASN775A, ASN786A, ASP135B, ASP15B, ASP208B, ASP218A, ASP240A, ASP244A, ASP249A, ASP25B, ASP261A, ASP268B, ASP32A, ASP60B, ASP73A, ASP759A, ASP9B, CYS129B, CYS13B, CYS145B, CYS149B, CYS16B, CYS19B, CYS209B, CYS23B, CYS318A, CYS330A, CYS808A, GLN14B, GLN206B, GLN236A, GLN338A, GLN40B, GLN804A, GLN810A, GLU210A, GLU211B, GLU220A, GLU230A, GLU234B, GLU26B, GLU28B, GLU319A, GLU31B, GLU322A, GLU331A, GLU3A, GLU49B, GLU52B, GLU763A, GLU807A, GLY13A, GLY150B, GLY202B, GLY207B, GLY228A, GLY22B, GLY233B, GLY326A, GLY42B, GLY54B, GLY65A, GLY749A, HIS131B, HIS147B, HIS251A, HIS254A, HIS27B, HIS43B, HIS760A, ILE203B, ILE212A, ILE233A, ILE248A, ILE25A, ILE26A, ILE332A, ILE48B, ILE59A, ILE61B, ILE70A, ILE757A, ILE771A, ILE777A, LEU132B, LEU204B, LEU258A, LEU29B, LEU335A, LEU74A, LEU809A, LYS12B, LYS21A, LYS236B, LYS239A, LYS24A, LYS262A, LYS267A, LYS273B, LYS341A, LYS342A, LYS56A, LYS67A, LYS750A, LYS758A, LYS768A, MET142B, MET211A, MET21B, MET24B, MET252A, MET28A, MET31A, MET39B, MET46B, MET69A, MET754A, PHE152B, PHE17A, PHE194B, PHE20B, PHE210B, PHE229A, PHE231B, PHE232B, PHE245A, PHE247A, PHE264A, PHE271B, PHE33A, PHE66A, PHE741A, PRO140B, PRO143B, PRO219A, PRO250A, PRO266A, PRO30A, PRO328A, PRO33B, PRO53A, PRO54A, PRO57B, PRO61A, PRO65B, PRO811A, SER137B, SER151B, SER231A, SER265A, SER325A, SER38B, SER58A, SER68A, SER72A, SER752A, SER776A, THR221A, THR255A, THR29A, THR55B, THR57A, THR63A, THR66B, THR806A, THR813A, TRP138B, TRP237A, TRP263A, TRP32B, TRP339A, TYR115B, TYR198B, TYR19A, TYR56B, TYR62A, TYR63B, TYR71A, TYR753A, TYR756A, VAL10B, VAL153B, VAL16A, VAL205B, VAL213A, VAL246A, VAL259A, VAL327A, VAL4A, VAL762A, VAL805A
• B-H: ALA213B, ALA213H, ALA227B, ALA227H, GLU228B, GLU228H, GLY212B, GLY212H, LYS214B, LYS214H, SER226H, VAL215H
• C-D: ALA11D, ALA139D, ALA146D, ALA201D, ALA256C, ALA260C, ALA329C, ALA334C, ALA336C, ALA60C, ALA64C, ARG144D, ARG193D, ARG234C, ARG235C, ARG257C, ARG27C, ARG333C, ARG337C, ARG41D, ARG44D, ARG50D, ARG53D, ARG55C, ARG58D, ARG64D, ARG6C, ARG740C, ARG761C, ARG773C, ASN148D, ASN17D, ASN18D, ASN230D, ASN232C, ASN253C, ASN30D, ASN47D, ASN569C, ASN59D, ASN62D, ASN751C, ASN755C, ASN775C, ASN786C, ASP135D, ASP15D, ASP208D, ASP218C, ASP240C, ASP244C, ASP249C, ASP25D, ASP261C, ASP268D, ASP32C, ASP60D, ASP73C, ASP759C, ASP9D, CYS129D, CYS13D, CYS145D, CYS149D, CYS16D, CYS19D, CYS209D, CYS23D, CYS318C, CYS330C, CYS808C, GLN14D, GLN206D, GLN236C, GLN338C, GLN40D, GLN804C, GLN810C, GLU210C, GLU211D, GLU220C, GLU230C, GLU234D, GLU26D, GLU28D, GLU319C, GLU31D, GLU322C, GLU331C, GLU3C, GLU49D, GLU52D, GLU763C, GLU807C, GLY13C, GLY150D, GLY202D, GLY207D, GLY228C, GLY22D, GLY233D, GLY326C, GLY42D, GLY54D, GLY65C, HIS131D, HIS147D, HIS251C, HIS254C, HIS27D, HIS43D, HIS760C, ILE203D, ILE212C, ILE233C, ILE248C, ILE25C, ILE26C, ILE332C, ILE48D, ILE59C, ILE61D, ILE70C, ILE757C, ILE771C, ILE777C, LEU132D, LEU204D, LEU258C, LEU29D, LEU335C, LEU74C, LEU809C, LYS12D, LYS21C, LYS236D, LYS239C, LYS24C, LYS262C, LYS267C, LYS273D, LYS341C, LYS342C, LYS56C, LYS67C, LYS750C, LYS758C, LYS768C, MET142D, MET211C, MET21D, MET24D, MET252C, MET28C, MET31C, MET39D, MET46D, MET69C, MET754C, PHE152D, PHE17C, PHE194D, PHE20D, PHE210D, PHE229C, PHE231D, PHE232D, PHE245C, PHE247C, PHE264C, PHE271D, PHE66C, PHE741C, PRO140D, PRO219C, PRO250C, PRO266C, PRO30C, PRO328C, PRO33D, PRO53C, PRO54C, PRO57D, PRO61C, PRO65D, PRO811C, SER137D, SER151D, SER231C, SER265C, SER325C, SER38D, SER58C, SER68C, SER72C, SER752C, SER776C, THR221C, THR255C, THR29C, THR55D, THR57C, THR63C, THR66D, THR806C, TRP138D, TRP237C, TRP263C, TRP32D, TRP339C, TYR115D, TYR198D, TYR19C, TYR56D, TYR62C, TYR63D, TYR71C, TYR753C, TYR756C, VAL10D, VAL153D, VAL16C, VAL205D, VAL213C, VAL246C, VAL259C, VAL327C, VAL4C, VAL762C, VAL805C
• E-F: ALA11F, ALA139F, ALA146F, ALA201F, ALA256E, ALA260E, ALA329E, ALA334E, ALA336E, ALA60E, ALA64E, ARG144F, ARG193F, ARG234E, ARG235E, ARG257E, ARG27E, ARG333E, ARG337E, ARG41F, ARG44F, ARG50F, ARG53F, ARG55E, ARG58F, ARG64F, ARG6E, ARG740E, ARG761E, ARG773E, ASN148F, ASN17F, ASN18F, ASN230F, ASN232E, ASN253E, ASN30F, ASN47F, ASN569E, ASN59F, ASN62F, ASN751E, ASN755E, ASN775E, ASN786E, ASP135F, ASP15F, ASP208F, ASP218E, ASP240E, ASP244E, ASP249E, ASP25F, ASP261E, ASP268F, ASP32E, ASP60F, ASP73E, ASP759E, ASP9F, CYS129F, CYS13F, CYS145F, CYS149F, CYS16F, CYS19F, CYS209F, CYS23F, CYS318E, CYS330E, CYS808E, GLN14F, GLN206F, GLN236E, GLN338E, GLN40F, GLN804E, GLN810E, GLU210E, GLU211F, GLU220E, GLU230E, GLU234F, GLU26F, GLU28F, GLU319E, GLU31F, GLU322E, GLU331E, GLU49F, GLU52F, GLU763E, GLU807E, GLY13E, GLY150F, GLY202F, GLY207F, GLY228E, GLY22F, GLY233F, GLY326E, GLY42F, GLY54F, GLY65E, GLY749E, HIS131F, HIS147F, HIS251E, HIS254E, HIS27F, HIS43F, HIS760E, ILE203F, ILE212E, ILE233E, ILE248E, ILE25E, ILE26E, ILE332E, ILE48F, ILE59E, ILE61F, ILE70E, ILE757E, ILE771E, ILE777E, LEU132F, LEU204F, LEU258E, LEU29F, LEU335E, LEU74E, LEU809E, LYS12F, LYS21E, LYS236F, LYS239E, LYS24E, LYS262E, LYS267E, LYS273F, LYS341E, LYS342E, LYS56E, LYS67E, LYS750E, LYS758E, LYS768E, MET142F, MET211E, MET21F, MET24F, MET252E, MET28E, MET31E, MET39F, MET46F, MET69E, MET754E, PHE152F, PHE17E, PHE194F, PHE20F, PHE210F, PHE229E, PHE231F, PHE232F, PHE245E, PHE247E, PHE264E, PHE271F, PHE33E, PHE66E, PHE741E, PRO140F, PRO219E, PRO250E, PRO266E, PRO30E, PRO328E, PRO33F, PRO53E, PRO54E, PRO57F, PRO61E, PRO65F, PRO811E, SER137F, SER151F, SER231E, SER265E, SER325E, SER38F, SER58E, SER68E, SER72E, SER752E, SER776E, THR221E, THR255E, THR29E, THR344E, THR55F, THR57E, THR63E, THR66F, THR806E, THR813E, TRP138F, TRP237E, TRP263E, TRP32F, TRP339E, TYR115F, TYR198F, TYR19E, TYR56F, TYR62E, TYR63F, TYR71E, TYR753E, TYR756E, VAL10F, VAL153F, VAL16E, VAL205F, VAL213E, VAL246E, VAL259E, VAL327E, VAL4E, VAL762E, VAL805E
• E-G: ASP765E, ASP765G, ASP788G, ASP868E, GLY766E, GLY766G, LYS785G, LYS866E, LYS866G, VAL764E
• E-H: ALA781E, GLU118H, GLU780E, ILE777E, LEU106H, LYS103H, TRP116H
• E-J: ARG47E, ASP252J, GLY253J, GLY48E, LYS254J, LYS49E
• F-G: ALA781G, GLU104F, GLU118F, GLU780G, ILE777G, LEU106F, LYS103F, TRP116F
• F-H: ALA74F, ALA74H, ALA78F, ALA78H, ASN242F, ASN242H, ASN73F, ASN73H, ASP107F, ASP107H, ASP241F, ASP241H, ASP258F, ASP258H, ASP263F, ASP263H, ASP264F, ASP264H, ASP268F, ASP268H, CYS109F, CYS109H, CYS71H, CYS76F, CYS76H, GLU179F, GLU179H, GLU244F, GLU244H, GLY112F, GLY112H, GLY181F, GLY181H, GLY243F, GLY243H, ILE262F, ILE262H, LEU106F, LEU106H, LEU180F, LEU180H, LEU269F, LEU269H, LYS177F, LYS177H, LYS183F, LYS183H, LYS265F, LYS265H, LYS79F, LYS79H, PRO110F, PRO110H, PRO178F, PRO178H, PRO75F, PRO75H, THR108F, THR108H, THR182F, THR182H, THR259F, THR259H, THR55F, THR55H, TYR111F, TYR111H, TYR245F, TYR245H, TYR256F, TYR256H, VAL199F, VAL199H, VAL247F, VAL247H, VAL260F, VAL260H, VAL261F, VAL261H, VAL267F, VAL267H
• F-I: ARG47I, ASP252F, GLY253F, GLY48I, LYS254F, LYS49I
• G-H: ALA11H, ALA139H, ALA146H, ALA201H, ALA256G, ALA260G, ALA329G, ALA334G, ALA336G, ALA60G, ALA64G, ARG144H, ARG193H, ARG234G, ARG235G, ARG257G, ARG27G, ARG333G, ARG337G, ARG41H, ARG44H, ARG50H, ARG53H, ARG55G, ARG58H, ARG64H, ARG6G, ARG740G, ARG761G, ARG773G, ASN148H, ASN17H, ASN18H, ASN230H, ASN232G, ASN253G, ASN30H, ASN47H, ASN569G, ASN59H, ASN62H, ASN751G, ASN755G, ASN775G, ASN786G, ASP135H, ASP15H, ASP208H, ASP218G, ASP240G, ASP244G, ASP249G, ASP25H, ASP261G, ASP268H, ASP32G, ASP60H, ASP73G, ASP759G, ASP9H, CYS129H, CYS13H, CYS145H, CYS149H, CYS16H, CYS19H, CYS209H, CYS23H, CYS318G, CYS330G, CYS808G, GLN14H, GLN206H, GLN236G, GLN338G, GLN40H, GLN804G, GLN810G, GLU210G, GLU211H, GLU220G, GLU230G, GLU234H, GLU26H, GLU28H, GLU319G, GLU31H, GLU322G, GLU331G, GLU49H, GLU52H, GLU763G, GLU807G, GLY13G, GLY150H, GLY202H, GLY207H, GLY228G, GLY22H, GLY233H, GLY326G, GLY42H, GLY54H, GLY65G, GLY749G, HIS131H, HIS147H, HIS251G, HIS254G, HIS27H, HIS43H, HIS760G, ILE203H, ILE212G, ILE233G, ILE248G, ILE25G, ILE26G, ILE332G, ILE48H, ILE59G, ILE61H, ILE70G, ILE757G, ILE771G, ILE777G, LEU132H, LEU204H, LEU258G, LEU29H, LEU335G, LEU74G, LEU809G, LYS12H, LYS21G, LYS236H, LYS239G, LYS24G, LYS262G, LYS267G, LYS273H, LYS341G, LYS342G, LYS56G, LYS67G, LYS750G, LYS758G, LYS768G, MET142H, MET211G, MET21H, MET24H, MET252G, MET28G, MET31G, MET39H, MET46H, MET69G, MET754G, PHE152H, PHE17G, PHE194H, PHE20H, PHE210H, PHE229G, PHE231H, PHE232H, PHE245G, PHE247G, PHE264G, PHE271H, PHE66G, PHE741G, PRO140H, PRO219G, PRO250G, PRO266G, PRO30G, PRO328G, PRO33H, PRO53G, PRO54G, PRO57H, PRO61G, PRO65H, PRO811G, SER137H, SER151H, SER231G, SER265G, SER325G, SER38H, SER58G, SER68G, SER72G, SER752G, SER776G, THR200H, THR221G, THR255G, THR29G, THR55H, THR57G, THR63G, THR66H, THR806G, THR813G, TRP138H, TRP237G, TRP263G, TRP32H, TRP339G, TYR115H, TYR198H, TYR19G, TYR56H, TYR62G, TYR63H, TYR71G, TYR753G, TYR756G, VAL10H, VAL153H, VAL16G, VAL205H, VAL213G, VAL246G, VAL259G, VAL327G, VAL4G, VAL762G, VAL805G
• I-J: ALA11J, ALA139J, ALA146J, ALA201J, ALA256I, ALA260I, ALA329I, ALA334I, ALA336I, ALA60I, ALA64I, ARG144J, ARG193J, ARG234I, ARG235I, ARG257I, ARG27I, ARG333I, ARG337I, ARG41J, ARG44J, ARG50J, ARG53J, ARG55I, ARG58J, ARG64J, ARG6I, ARG740I, ARG761I, ARG773I, ASN148J, ASN17J, ASN18J, ASN230J, ASN232I, ASN253I, ASN30J, ASN47J, ASN569I, ASN59J, ASN62J, ASN751I, ASN755I, ASN775I, ASN786I, ASP135J, ASP15J, ASP208J, ASP218I, ASP240I, ASP244I, ASP249I, ASP25J, ASP261I, ASP268J, ASP32I, ASP60J, ASP73I, ASP759I, ASP9J, CYS129J, CYS13J, CYS145J, CYS149J, CYS16J, CYS19J, CYS209J, CYS23J, CYS318I, CYS330I, CYS808I, GLN14J, GLN206J, GLN236I, GLN338I, GLN40J, GLN804I, GLN810I, GLU210I, GLU211J, GLU220I, GLU230I, GLU234J, GLU26J, GLU28J, GLU319I, GLU31J, GLU322I, GLU331I, GLU49J, GLU52J, GLU763I, GLU807I, GLY13I, GLY150J, GLY202J, GLY207J, GLY228I, GLY22J, GLY233J, GLY326I, GLY42J, GLY54J, GLY65I, HIS131J, HIS147J, HIS251I, HIS254I, HIS27J, HIS43J, HIS760I, ILE203J, ILE212I, ILE233I, ILE248I, ILE25I, ILE26I, ILE332I, ILE48J, ILE59I, ILE61J, ILE70I, ILE757I, ILE771I, ILE777I, LEU132J, LEU204J, LEU258I, LEU29J, LEU335I, LEU74I, LEU809I, LYS12J, LYS21I, LYS236J, LYS239I, LYS24I, LYS262I, LYS267I, LYS273J, LYS341I, LYS342I, LYS56I, LYS67I, LYS750I, LYS758I, LYS768I, MET142J, MET211I, MET21J, MET24J, MET252I, MET28I, MET31I, MET39J, MET46J, MET69I, MET754I, PHE152J, PHE17I, PHE194J, PHE20J, PHE210J, PHE229I, PHE231J, PHE232J, PHE245I, PHE247I, PHE264I, PHE271J, PHE33I, PHE66I, PHE741I, PRO140J, PRO219I, PRO250I, PRO266I, PRO30I, PRO328I, PRO33J, PRO53I, PRO54I, PRO57J, PRO61I, PRO65J, PRO811I, SER137J, SER151J, SER231I, SER265I, SER325I, SER38J, SER58I, SER68I, SER72I, SER752I, SER776I, THR200J, THR221I, THR255I, THR29I, THR55J, THR57I, THR63I, THR66J, THR806I, THR813I, TRP138J, TRP237I, TRP263I, TRP32J, TRP339I, TYR115J, TYR198J, TYR19I, TYR56J, TYR62I, TYR63J, TYR71I, TYR753I, TYR756I, TYR817I, VAL10J, VAL153J, VAL16I, VAL205J, VAL213I, VAL246I, VAL259I, VAL327I, VAL4I, VAL762I, VAL805I
• K-L: ARG144L, ARG257K, ARG27K, ARG333K, ARG337K, ARG44L, ARG50L, ARG58L, ARG740K, ASN18L, ASN30L, ASN47L, ASP15L, ASP208L, ASP25L, ASP261K, ASP268L, ASP32K, ASP759K, GLU211L, GLU234L, GLU26L, GLU28L, GLU331K, GLU49L, GLU52L, GLU807K, HIS147L, HIS254K, HIS27L, ILE26K, ILE48L, ILE59K, LEU29L, LYS236L, LYS24K, LYS262K, LYS56K, LYS67K, LYS758K, MET28K, TYR56L