1V1J

crystal structure of type ii dehydroquintae dehydratase from streptomyces coelicolor in complex with 3-fluoro

• Total interactions analyzed: 66
• Total true interactions: 30
• Strongest Interaction:
  • Chains: F-H
  • Int. Res.: 87
  • Norm. En. per Res.: -3.687
• Hub Node: A(5)

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	-18.1601	-44.9725	-162.714	-225.8466	65	9	4	6801	4	17	18
A-C	-19.7476	-37.9047	-157.252	-214.9043	64	8	4	6682	4	17	18
A-D	-81.7043	-1.0354	-215.653	-298.3927	87	7	4	8188	0	16	36
A-F	0.0	0.0	-0.0008	-0.0008	2	0	0	2	0	3	1
A-G	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	3	1
B-C	-22.8529	-39.9462	-163.454	-226.2531	64	8	4	6787	4	17	18
B-G	-92.5251	-0.6451	-225.883	-319.0531	89	8	4	8487	0	16	36
B-I	0.0	0.0	-0.0008	-0.0008	2	0	0	2	0	3	1
B-J	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	3	1
C-D	0.0	0.0	-0.0008	-0.0008	2	0	0	2	0	3	1
C-J	-88.1191	-0.9884	-222.292	-311.3994	88	7	4	8488	0	16	36
C-L	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	3	1
D-E	-15.0771	-38.8725	-161.796	-215.7456	65	8	4	6756	4	17	18
D-F	-18.9596	-39.257	-160.632	-218.8485	65	7	4	6818	4	17	18
D-L	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	3	1
E-F	-17.2135	-45.4437	-162.874	-225.5312	65	8	4	6824	4	17	18
E-H	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	3	1
E-K	0.0	0.0	-0.0008	-0.0008	2	0	0	2	0	3	1
E-L	-91.3783	9.2056	-234.75	-316.9227	88	9	4	8640	0	16	36
F-G	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	3	1
F-H	-97.3343	10.3977	-233.83	-320.7667	87	8	4	8640	0	16	36
G-H	-16.6216	-46.9406	-163.46	-227.0222	65	8	4	6845	4	17	18
G-I	-17.2301	-44.8971	-161.949	-224.0762	65	8	4	6814	4	17	18
H-I	-17.1777	-44.7475	-163.227	-225.1522	65	7	4	6829	4	17	18
H-K	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	3	1
I-J	0.0	0.0	-0.0008	-0.0008	2	0	0	2	0	3	1
I-K	-94.4648	10.2182	-232.804	-317.0506	88	11	4	8687	0	16	36
J-K	-14.3831	-37.4514	-158.341	-210.1755	64	8	4	6721	4	17	18
J-L	-16.3474	-38.8178	-158.256	-213.4212	64	8	4	6749	4	17	18
K-L	-16.514	-38.8814	-162.283	-217.6783	64	8	4	6806	4	17	18

Interface residues

• A-B: ALA81A, ALA82A, ALA89B, ALA93B, ARG113A, ARG117A, ARG23A, ARG70B, ASN16A, ASN18A, ASN57A, ASN95B, ASP64B, ASP92B, ASP98B, CYS97B, GLN124B, GLN22A, GLN24A, GLN55A, GLU114A, GLU59A, GLU59B, GLU61A, GLU61B, GLU68B, GLY14A, GLY60A, GLY60B, HIS119B, HIS58A, HIS58B, HIS67B, HIS85A, HIS85B, ILE27A, ILE66B, ILE90B, LEU17A, LEU19A, LEU20A, LEU62B, LEU71B, LEU91B, LEU94B, PHE116A, PRO115A, PRO15A, PRO25A, PRO80A, SER56A, SER56B, SER84A, SER87A, SER87B, THR86A, THR86B, THR96B, TRP65B, TYR121B, TYR28A, TYR83A, TYR83B, VAL63B, VAL88B
• A-C: ALA81C, ALA82C, ALA89A, ALA93A, ARG113C, ARG117C, ARG23C, ARG70A, ASN16C, ASN18C, ASN57C, ASN95A, ASP64A, ASP92A, ASP98A, CYS97A, GLN124A, GLN22C, GLN24C, GLN55C, GLU114C, GLU59A, GLU59C, GLU61A, GLU61C, GLU68A, GLY14C, GLY60A, GLY60C, HIS119A, HIS58A, HIS58C, HIS67A, HIS85A, HIS85C, ILE27C, ILE66A, ILE90A, LEU17C, LEU19C, LEU62A, LEU71A, LEU91A, LEU94A, PHE116C, PRO115C, PRO15C, PRO25C, PRO80C, SER56A, SER56C, SER84C, SER87A, SER87C, THR86A, THR86C, THR96A, TRP65A, TYR121A, TYR28C, TYR83A, TYR83C, VAL63A, VAL88A
• A-D: ALA126A, ALA126D, ALA131A, ALA131D, ALA146A, ALA146D, ALA147A, ALA147D, ARG113A, ARG113D, ARG125A, ARG125D, ARG144A, ARG144D, ASN109A, ASN109D, ASN95A, ASN95D, ASP127A, ASP127D, CYS133A, CYS133D, GLN112A, GLN112D, GLN124A, GLN124D, GLN136A, GLN136D, GLU104A, GLU104D, GLU143A, GLU143D, GLY128A, GLY128D, GLY132A, GLY132D, GLY134A, GLY134D, GLY137A, GLY137D, GLY141A, GLY141D, HIS106A, HIS106D, HIS111A, HIS111D, HIS118A, HIS118D, HIS119A, HIS119D, HIS47A, HIS47D, ILE107A, ILE107D, ILE110A, ILE110D, ILE145A, ILE145D, LEU148A, LEU148D, LEU91A, LEU91D, PHE140A, PHE140D, SER108A, SER108D, SER120A, SER120D, SER123A, SER123D, TYR121A, VAL102A, VAL102D, VAL103A, VAL103D, VAL122A, VAL122D, VAL129A, VAL129D, VAL130A, VAL130D, VAL135A, VAL135D, VAL139A, VAL139D, VAL142A, VAL142D
• A-F: PRO115A, PRO115F
• A-G: PRO115A, PRO115G
• B-C: ALA81B, ALA82B, ALA89C, ALA93C, ARG113B, ARG117B, ARG23B, ARG70C, ASN16B, ASN18B, ASN57B, ASN95C, ASP64C, ASP92C, ASP98C, CYS97C, GLN124C, GLN22B, GLN24B, GLN55B, GLU114B, GLU59B, GLU59C, GLU61B, GLU61C, GLU68C, GLY14B, GLY60B, GLY60C, HIS119C, HIS58B, HIS58C, HIS67C, HIS85B, HIS85C, ILE27B, ILE66C, ILE90C, LEU17B, LEU19B, LEU62C, LEU71C, LEU91C, LEU94C, PHE116B, PRO115B, PRO15B, PRO25B, PRO80B, SER56B, SER56C, SER84B, SER87B, SER87C, THR86B, THR86C, THR96C, TRP65C, TYR121C, TYR28B, TYR83B, TYR83C, VAL63C, VAL88C
• B-G: ALA126B, ALA126G, ALA131B, ALA131G, ALA146B, ALA146G, ALA147B, ALA147G, ARG113B, ARG113G, ARG125B, ARG125G, ARG144B, ARG144G, ASN109B, ASN109G, ASN95B, ASN95G, ASP127B, ASP127G, CYS133B, CYS133G, GLN112B, GLN112G, GLN124B, GLN124G, GLN136B, GLN136G, GLU104B, GLU104G, GLU143B, GLU143G, GLY128B, GLY128G, GLY132B, GLY132G, GLY134B, GLY134G, GLY137B, GLY137G, GLY141B, GLY141G, HIS106B, HIS106G, HIS111B, HIS111G, HIS118B, HIS118G, HIS119B, HIS119G, HIS47B, HIS47G, ILE107B, ILE107G, ILE110B, ILE110G, ILE145B, ILE145G, LEU148B, LEU148G, LEU39G, LEU91B, LEU91G, PHE140B, PHE140G, SER108B, SER108G, SER120B, SER120G, SER123B, SER123G, TYR121B, TYR121G, VAL102B, VAL102G, VAL103B, VAL103G, VAL122B, VAL122G, VAL129B, VAL129G, VAL130B, VAL130G, VAL135B, VAL135G, VAL139B, VAL139G, VAL142B, VAL142G
• B-I: PRO115B, PRO115I
• B-J: PRO115B, PRO115J
• C-D: PRO115C, PRO115D
• C-J: ALA126C, ALA126J, ALA131C, ALA131J, ALA146C, ALA146J, ALA147C, ALA147J, ARG113C, ARG113J, ARG125C, ARG125J, ARG144C, ARG144J, ASN109C, ASN109J, ASN95C, ASN95J, ASP127C, ASP127J, CYS133C, CYS133J, GLN112C, GLN112J, GLN124C, GLN124J, GLN136C, GLN136J, GLU104C, GLU104J, GLU143C, GLU143J, GLY128C, GLY128J, GLY132C, GLY132J, GLY134C, GLY134J, GLY137C, GLY137J, GLY141C, GLY141J, HIS106C, HIS106J, HIS111C, HIS111J, HIS118C, HIS118J, HIS119C, HIS119J, HIS47C, HIS47J, ILE107C, ILE107J, ILE110C, ILE110J, ILE145C, ILE145J, LEU148C, LEU148J, LEU91C, LEU91J, PHE140C, PHE140J, SER108C, SER108J, SER120C, SER120J, SER123C, SER123J, TYR121C, TYR121J, VAL102C, VAL102J, VAL103C, VAL103J, VAL122C, VAL122J, VAL129C, VAL129J, VAL130C, VAL130J, VAL135C, VAL135J, VAL139C, VAL139J, VAL142C, VAL142J
• C-L: PRO115C, PRO115L
• D-E: ALA81D, ALA82D, ALA89E, ALA93E, ARG113D, ARG117D, ARG23D, ARG70E, ASN16D, ASN18D, ASN57D, ASN95E, ASP64E, ASP92E, ASP98E, CYS97E, GLN124E, GLN22D, GLN24D, GLN55D, GLU114D, GLU59D, GLU59E, GLU61D, GLU61E, GLU68E, GLY14D, GLY60D, GLY60E, HIS119E, HIS58D, HIS58E, HIS67E, HIS85D, HIS85E, ILE27D, ILE66E, ILE90E, LEU17D, LEU19D, LEU20D, LEU62E, LEU71E, LEU91E, LEU94E, PHE116D, PRO115D, PRO15D, PRO25D, PRO80D, SER56D, SER56E, SER84D, SER87D, SER87E, THR86D, THR86E, THR96E, TRP65E, TYR121E, TYR28D, TYR83D, TYR83E, VAL63E, VAL88E
• D-F: ALA81F, ALA82F, ALA89D, ALA93D, ARG113F, ARG117F, ARG23F, ARG70D, ASN16F, ASN18F, ASN57F, ASN95D, ASP64D, ASP92D, ASP98D, CYS97D, GLN124D, GLN22F, GLN24F, GLN55F, GLU114F, GLU59D, GLU59F, GLU61D, GLU61F, GLU68D, GLY14F, GLY60D, GLY60F, HIS119D, HIS58D, HIS58F, HIS67D, HIS85D, HIS85F, ILE27F, ILE66D, ILE90D, LEU17F, LEU19F, LEU20F, LEU62D, LEU71D, LEU91D, LEU94D, PHE116F, PRO115F, PRO15F, PRO25F, PRO80F, SER56D, SER56F, SER84F, SER87D, SER87F, THR86D, THR86F, THR96D, TRP65D, TYR121D, TYR28F, TYR83D, TYR83F, VAL63D, VAL88D
• D-L: PRO115D, PRO115L
• E-F: ALA81E, ALA82E, ALA89F, ALA93F, ARG113E, ARG117E, ARG23E, ARG70F, ASN16E, ASN18E, ASN57E, ASN95F, ASP64F, ASP92F, ASP98F, CYS97F, GLN124F, GLN22E, GLN24E, GLN55E, GLU114E, GLU59E, GLU59F, GLU61E, GLU61F, GLU68F, GLY14E, GLY60E, GLY60F, HIS119F, HIS58E, HIS58F, HIS67F, HIS85E, HIS85F, ILE27E, ILE66F, ILE90F, LEU17E, LEU19E, LEU20E, LEU62F, LEU71F, LEU91F, LEU94F, PHE116E, PRO115E, PRO15E, PRO25E, PRO80E, SER56E, SER56F, SER84E, SER87E, SER87F, THR86E, THR86F, THR96F, TRP65F, TYR121F, TYR28E, TYR83E, TYR83F, VAL63F, VAL88F
• E-H: PRO115E, PRO115H
• E-K: PRO115E, PRO115K
• E-L: ALA126E, ALA126L, ALA131E, ALA131L, ALA146E, ALA146L, ALA147E, ALA147L, ARG113E, ARG113L, ARG125E, ARG125L, ARG144E, ARG144L, ASN109E, ASN109L, ASN95E, ASN95L, ASP127E, ASP127L, CYS133E, CYS133L, GLN112E, GLN112L, GLN124E, GLN124L, GLN136E, GLN136L, GLU104E, GLU104L, GLU143E, GLU143L, GLY128E, GLY128L, GLY132E, GLY132L, GLY134E, GLY134L, GLY137E, GLY137L, GLY141E, GLY141L, HIS106E, HIS106L, HIS111E, HIS111L, HIS118E, HIS118L, HIS119E, HIS119L, HIS47E, HIS47L, ILE107E, ILE107L, ILE110E, ILE110L, ILE145E, ILE145L, LEU148E, LEU148L, LEU91E, LEU91L, PHE140E, PHE140L, SER108E, SER108L, SER120E, SER120L, SER123E, SER123L, TYR121E, TYR121L, VAL102E, VAL102L, VAL103E, VAL103L, VAL122E, VAL122L, VAL129E, VAL129L, VAL130E, VAL130L, VAL135E, VAL135L, VAL139E, VAL139L, VAL142E, VAL142L
• F-G: PRO115F, PRO115G
• F-H: ALA126F, ALA126H, ALA131F, ALA131H, ALA146F, ALA146H, ALA147F, ALA147H, ARG113F, ARG113H, ARG125F, ARG125H, ARG144F, ARG144H, ASN109F, ASN109H, ASN95F, ASN95H, ASP127F, ASP127H, CYS133F, CYS133H, GLN112F, GLN112H, GLN124F, GLN124H, GLN136F, GLN136H, GLU104F, GLU104H, GLU143F, GLU143H, GLY128F, GLY128H, GLY132F, GLY132H, GLY134F, GLY134H, GLY137F, GLY137H, GLY141F, GLY141H, HIS106F, HIS106H, HIS111F, HIS111H, HIS118F, HIS118H, HIS119F, HIS119H, HIS47F, HIS47H, ILE107F, ILE107H, ILE110F, ILE110H, ILE145F, ILE145H, LEU148F, LEU148H, LEU91F, LEU91H, PHE140F, PHE140H, SER108F, SER108H, SER120F, SER120H, SER123F, SER123H, TYR121F, VAL102F, VAL102H, VAL103F, VAL103H, VAL122F, VAL122H, VAL129F, VAL129H, VAL130F, VAL130H, VAL135F, VAL135H, VAL139F, VAL139H, VAL142F, VAL142H
• G-H: ALA81G, ALA82G, ALA89H, ALA93H, ARG113G, ARG117G, ARG23G, ARG70H, ASN16G, ASN18G, ASN57G, ASN95H, ASP64H, ASP92H, ASP98H, CYS97H, GLN124H, GLN22G, GLN24G, GLN55G, GLU114G, GLU59G, GLU59H, GLU61G, GLU61H, GLU68H, GLY14G, GLY60G, GLY60H, HIS119H, HIS58G, HIS58H, HIS67H, HIS85G, HIS85H, ILE27G, ILE66H, ILE90H, LEU17G, LEU19G, LEU20G, LEU62H, LEU71H, LEU91H, LEU94H, PHE116G, PRO115G, PRO15G, PRO25G, PRO80G, SER56G, SER56H, SER84G, SER87G, SER87H, THR86G, THR86H, THR96H, TRP65H, TYR121H, TYR28G, TYR83G, TYR83H, VAL63H, VAL88H
• G-I: ALA81I, ALA82I, ALA89G, ALA93G, ARG113I, ARG117I, ARG23I, ARG70G, ASN16I, ASN18I, ASN57I, ASN95G, ASP64G, ASP92G, ASP98G, CYS97G, GLN124G, GLN22I, GLN24I, GLN55I, GLU114I, GLU59G, GLU59I, GLU61G, GLU61I, GLU68G, GLY14I, GLY60G, GLY60I, HIS119G, HIS58G, HIS58I, HIS67G, HIS85G, HIS85I, ILE27I, ILE66G, ILE90G, LEU17I, LEU19I, LEU20I, LEU62G, LEU71G, LEU91G, LEU94G, PHE116I, PRO115I, PRO15I, PRO25I, PRO80I, SER56G, SER56I, SER84I, SER87G, SER87I, THR86G, THR86I, THR96G, TRP65G, TYR121G, TYR28I, TYR83G, TYR83I, VAL63G, VAL88G
• H-I: ALA81H, ALA82H, ALA89I, ALA93I, ARG113H, ARG117H, ARG23H, ARG70I, ASN16H, ASN18H, ASN57H, ASN95I, ASP64I, ASP92I, ASP98I, CYS97I, GLN124I, GLN22H, GLN24H, GLN55H, GLU114H, GLU59H, GLU59I, GLU61H, GLU61I, GLU68I, GLY14H, GLY60H, GLY60I, HIS119I, HIS58H, HIS58I, HIS67I, HIS85H, HIS85I, ILE27H, ILE66I, ILE90I, LEU17H, LEU19H, LEU20H, LEU62I, LEU71I, LEU91I, LEU94I, PHE116H, PRO115H, PRO15H, PRO25H, PRO80H, SER56H, SER56I, SER84H, SER87H, SER87I, THR86H, THR86I, THR96I, TRP65I, TYR121I, TYR28H, TYR83H, TYR83I, VAL63I, VAL88I
• H-K: PRO115H, PRO115K
• I-J: PRO115I, PRO115J
• I-K: ALA126I, ALA126K, ALA131I, ALA131K, ALA146I, ALA146K, ALA147I, ALA147K, ARG113I, ARG113K, ARG125I, ARG125K, ARG144I, ARG144K, ASN109I, ASN109K, ASN95I, ASN95K, ASP127I, ASP127K, CYS133I, CYS133K, GLN112I, GLN112K, GLN124I, GLN124K, GLN136I, GLN136K, GLU104I, GLU104K, GLU143I, GLU143K, GLY128I, GLY128K, GLY132I, GLY132K, GLY134I, GLY134K, GLY137I, GLY137K, GLY141I, GLY141K, HIS106I, HIS106K, HIS111I, HIS111K, HIS118I, HIS118K, HIS119I, HIS119K, HIS47I, HIS47K, ILE107I, ILE107K, ILE110I, ILE110K, ILE145I, ILE145K, LEU148I, LEU148K, LEU91I, LEU91K, PHE140I, PHE140K, SER108I, SER108K, SER120I, SER120K, SER123I, SER123K, TYR121I, TYR121K, VAL102I, VAL102K, VAL103I, VAL103K, VAL122I, VAL122K, VAL129I, VAL129K, VAL130I, VAL130K, VAL135I, VAL135K, VAL139I, VAL139K, VAL142I, VAL142K
• J-K: ALA81J, ALA82J, ALA89K, ALA93K, ARG113J, ARG117J, ARG23J, ARG70K, ASN16J, ASN18J, ASN57J, ASN95K, ASP64K, ASP92K, ASP98K, CYS97K, GLN124K, GLN22J, GLN24J, GLN55J, GLU114J, GLU59J, GLU59K, GLU61J, GLU61K, GLU68K, GLY14J, GLY60J, GLY60K, HIS119K, HIS58J, HIS58K, HIS67K, HIS85J, HIS85K, ILE27J, ILE66K, ILE90K, LEU17J, LEU19J, LEU62K, LEU71K, LEU91K, LEU94K, PHE116J, PRO115J, PRO15J, PRO25J, PRO80J, SER56J, SER56K, SER84J, SER87J, SER87K, THR86J, THR86K, THR96K, TRP65K, TYR121K, TYR28J, TYR83J, TYR83K, VAL63K, VAL88K
• J-L: ALA81L, ALA82L, ALA89J, ALA93J, ARG113L, ARG117L, ARG23L, ARG70J, ASN16L, ASN18L, ASN57L, ASN95J, ASP64J, ASP92J, ASP98J, CYS97J, GLN124J, GLN22L, GLN24L, GLN55L, GLU114L, GLU59J, GLU59L, GLU61J, GLU61L, GLU68J, GLY14L, GLY60J, GLY60L, HIS119J, HIS58J, HIS58L, HIS67J, HIS85J, HIS85L, ILE27L, ILE66J, ILE90J, LEU17L, LEU19L, LEU62J, LEU71J, LEU91J, LEU94J, PHE116L, PRO115L, PRO15L, PRO25L, PRO80L, SER56J, SER56L, SER84L, SER87J, SER87L, THR86J, THR86L, THR96J, TRP65J, TYR121J, TYR28L, TYR83J, TYR83L, VAL63J, VAL88J
• K-L: ALA81K, ALA82K, ALA89L, ALA93L, ARG113K, ARG117K, ARG23K, ARG70L, ASN16K, ASN18K, ASN57K, ASN95L, ASP64L, ASP92L, ASP98L, CYS97L, GLN124L, GLN22K, GLN24K, GLN55K, GLU114K, GLU59K, GLU59L, GLU61K, GLU61L, GLU68L, GLY14K, GLY60K, GLY60L, HIS119L, HIS58K, HIS58L, HIS67L, HIS85K, HIS85L, ILE27K, ILE66L, ILE90L, LEU17K, LEU19K, LEU62L, LEU71L, LEU91L, LEU94L, PHE116K, PRO115K, PRO15K, PRO25K, PRO80K, SER56K, SER56L, SER84K, SER87K, SER87L, THR86K, THR86L, THR96L, TRP65L, TYR121L, TYR28K, TYR83K, TYR83L, VAL63L, VAL88L