3Q6C

x-ray crystal structure of duf2500 (pf10694) from klebsiella pneumoniae, northeast structural genomics consortium target kpr96

• Total interactions analyzed: 120
• Total true interactions: 28
• Strongest Interaction:
  • Chains: K-N
  • Int. Res.: 51
  • Norm. En. per Res.: -4.5168
• Hub Node: A(6)

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-C	-29.4047	8.2979	-72.3337	-93.4405	42	4	1	3208	0	14	12
A-D	-5.3537	13.4909	-106.072	-97.9348	49	8	4	4526	1	12	12
A-F	0.0	0.0	-6.2675	-6.2675	12	0	0	243	0	5	4
A-H	-54.8485	-9.0699	-129.25	-193.1683	51	15	2	5494	1	32	36
A-K	0.0	0.0	-28.0841	-28.0841	39	4	0	1726	0	1	2
A-P	0.0	0.0	-0.0016	-0.0016	2	0	0	1	0	0	1
B-E	-60.9534	-8.3243	-145.376	-214.6537	51	9	3	5579	0	29	36
C-F	-49.7541	-9.535	-134.026	-193.3151	51	12	3	5585	0	29	33
C-I	0.0	0.0	-0.0639	-0.0639	5	0	0	38	0	0	2
C-K	-3.1863	-1.7688	-83.8287	-88.7838	42	2	4	3523	2	6	10
D-G	-71.5102	-4.0378	-128.936	-204.484	51	14	2	5182	0	32	32
D-K	0.0	-2.9941	-25.2934	-28.2875	27	3	0	1328	0	8	9
D-O	-26.8847	-2.9701	-83.3631	-113.2179	40	5	1	3396	0	14	15
D-P	0.0	-6.2969	-41.8302	-48.1271	23	5	0	1675	0	6	7
E-I	0.0	-8.1804	-53.2975	-61.4779	41	5	1	2886	1	4	11
G-J	0.0	3.3336	-31.5737	-28.2401	28	1	0	1652	0	7	7
G-K	0.0	-2.1023	-0.0024	-2.1047	2	0	0	2	0	3	2
G-O	0.0	0.0	-44.0476	-44.0476	51	4	2	2728	0	10	16
G-P	0.0	0.0	-0.0238	-0.0238	7	0	0	21	0	2	3
I-J	-69.4865	-7.0934	-139.634	-216.2139	51	11	2	5415	0	27	34
I-K	-30.8765	1.1	-123.442	-153.2185	39	17	1	4485	0	18	23
I-N	-8.8163	0.0	-49.0021	-57.8184	44	1	2	2762	0	13	19
J-K	0.0	-17.8803	-52.3392	-70.2195	29	3	0	1979	1	9	7
J-M	0.0	-2.2171	-70.6026	-72.8197	42	3	3	3332	1	5	10
J-N	-21.823	-3.9278	-43.5747	-69.3255	29	3	1	1865	0	14	10
K-N	-74.5994	-10.252	-145.503	-230.3544	51	20	2	5788	0	32	33
L-M	-63.1247	-12.7015	-132.113	-207.9392	52	14	3	5745	1	30	37
O-P	-67.1323	-5.9492	-124.857	-197.9385	50	9	2	5144	0	26	28

Interface residues

• A-C: ALA114C, ALA91C, ALA96C, ARG102C, ARG42A, ASP101C, ASP118A, ASP118C, ASP90C, GLN40A, GLN93C, GLU79A, GLY100C, GLY103A, GLY103C, GLY109A, HIS95C, LEU105A, LEU38A, LEU39A, LEU89C, LEU97C, LYS108A, LYS41A, LYS48C, PHE112C, PHE115C, PRO117A, PRO117C, PRO119A, PRO119C, PRO78A, PRO92C, SER98C, THR116A, THR116C, TYR107A, TYR94C, VAL113C, VAL43A, VAL85A, VAL99C
• A-D: ALA111A, ALA114A, ALA114D, ALA91A, ALA96A, ARG102D, ARG42D, ARG71A, ARG88A, ASN80D, ASP118D, ASP90A, GLN40D, GLN93A, GLN93D, GLU50A, GLU69A, GLU79D, GLY103D, GLY109A, HIS95A, ILE53A, LEU105D, LEU38A, LEU38D, LEU39D, LEU89A, LEU97A, LYS108A, LYS41D, PHE112A, PHE112D, PHE115A, PHE115D, PHE87A, PRO117D, PRO119D, PRO92A, SER106A, SER106D, THR110A, THR116D, TYR107A, TYR107D, TYR72A, TYR94A, VAL113A, VAL113D, VAL43D
• A-F: ALA91F, GLU50F, GLU79A, GLU84A, GLY82A, HIS95F, LEU83A, LYS41A, PRO78A, PRO92F, TYR72F, TYR94F
• A-H: ALA74A, ALA74H, ARG102A, ARG49A, ARG49H, ARG71A, ARG71H, ARG77A, ARG77H, ASN47A, ASN47H, ASP101A, ASP101H, GLU50A, GLU50H, GLU69A, GLU69H, GLU73A, GLU73H, GLU84A, GLU84H, GLY100A, GLY100H, HIS95A, HIS95H, ILE44A, ILE44H, ILE53A, ILE53H, LEU97A, LEU97H, LYS48A, LYS48H, LYS51A, LYS51H, SER46A, SER46H, SER75A, SER75H, SER98A, SER98H, TYR72A, TYR72H, TYR94A, TYR94H, VAL45A, VAL45H, VAL52A, VAL52H, VAL99A, VAL99H
• A-K: ALA114A, ALA114K, ALA96A, ALA96K, ARG42A, ASP101K, ASP118A, ASP118K, GLN40A, GLN40K, GLN93A, GLN93K, HIS95K, LEU105A, LEU38A, LEU38K, LEU39A, LEU39K, LEU97A, LEU97K, LYS108A, PHE112A, PHE112K, PHE115A, PHE115K, PRO117A, PRO117K, PRO119A, PRO119K, PRO92A, PRO92K, SER106A, SER106K, SER98K, THR116A, THR116K, TYR107A, VAL113A, VAL113K
• A-P: ASN80P, GLU69A
• B-E: ALA74B, ALA74E, ARG102B, ARG49B, ARG49E, ARG71B, ARG71E, ARG77B, ARG77E, ASN47B, ASN47E, ASP101B, ASP101E, GLU50B, GLU50E, GLU69B, GLU69E, GLU73B, GLU73E, GLU84B, GLU84E, GLY100B, GLY100E, HIS95B, HIS95E, ILE44B, ILE44E, ILE53B, ILE53E, LEU97B, LEU97E, LYS48B, LYS48E, LYS51B, LYS51E, SER46B, SER46E, SER75B, SER75E, SER98B, SER98E, TYR72B, TYR72E, TYR94B, TYR94E, VAL45B, VAL45E, VAL52B, VAL52E, VAL99B, VAL99E
• C-F: ALA74C, ALA74F, ARG49C, ARG49F, ARG71C, ARG71F, ARG77C, ARG77F, ASN47C, ASN47F, ASP101C, ASP101F, GLU50C, GLU50F, GLU69C, GLU69F, GLU73C, GLU73F, GLU84C, GLU84F, GLY100C, GLY100F, HIS95C, HIS95F, ILE44C, ILE44F, ILE53C, ILE53F, LEU97C, LEU97F, LYS48C, LYS48F, LYS51C, LYS51F, SER46C, SER46F, SER75C, SER75F, SER98C, SER98F, TYR72C, TYR72F, TYR94C, TYR94F, VAL45C, VAL45F, VAL52C, VAL52F, VAL86C, VAL99C, VAL99F
• C-I: ARG56I, ARG57I, GLN40C, LEU38C, LEU39C
• C-K: ALA111K, ALA114C, ALA114K, ALA91K, ALA96K, ARG102C, ARG42C, ARG88K, ASP118C, ASP90K, GLN40C, GLN93K, GLU79C, GLY103C, GLY109K, HIS95K, LEU105C, LEU38C, LEU38K, LEU39C, LEU39K, LEU89K, LEU97K, LYS108C, LYS108K, PHE112K, PHE115C, PHE115K, PHE87K, PRO117C, PRO119C, PRO92K, SER106C, SER106K, THR110K, THR116C, TYR107C, TYR107K, TYR72K, TYR94K, VAL113C, VAL113K
• D-G: ALA74D, ALA74G, ARG102G, ARG49D, ARG49G, ARG71D, ARG71G, ARG77D, ARG77G, ASN47D, ASN47G, ASP101D, ASP101G, GLU50D, GLU50G, GLU69D, GLU69G, GLU73D, GLU73G, GLU84D, GLU84G, GLY100D, GLY100G, HIS95D, HIS95G, ILE44D, ILE44G, ILE53D, ILE53G, LEU97D, LEU97G, LYS48D, LYS48G, LYS51D, LYS51G, SER46D, SER46G, SER75D, SER75G, SER98D, SER98G, TYR72D, TYR72G, TYR94D, TYR94G, VAL45D, VAL45G, VAL52D, VAL52G, VAL99D, VAL99G
• D-K: ALA91D, ALA96D, ARG102K, ARG42K, ASP101D, ASP118D, ASP118K, ASP90D, GLN40K, GLN93D, GLU79K, HIS95D, LEU38K, LEU39K, LEU97D, LYS41K, LYS48D, PHE115D, PRO117D, PRO119D, PRO119K, PRO78K, PRO92D, SER98D, THR116D, TYR94D, VAL43K
• D-O: ALA111D, ALA74D, ARG49D, ARG49O, ARG56O, ARG71D, ARG71O, ARG88D, ARG88O, ASN47D, ASN54O, ASP55O, GLU69O, GLU73D, GLU73O, GLU84D, GLY109D, GLY82D, ILE53D, ILE53O, LEU105D, LEU39D, LEU83D, LYS108D, LYS41D, LYS51D, LYS51O, PHE112D, PHE76D, PHE87D, PRO78D, SER75D, THR110D, THR110O, TYR107D, VAL52D, VAL52O, VAL85D, VAL86D, VAL86O
• D-P: ARG77D, ARG77P, ASN80D, ASN80P, GLU79D, GLU79P, GLU84D, GLU84P, GLY81D, GLY81P, GLY82D, GLY82P, ILE44D, ILE44P, LEU83D, LEU83P, PHE76D, PRO78D, PRO78P, SER46D, SER46P, VAL43D, VAL85D
• E-I: ALA111I, ALA114E, ALA114I, ALA91I, ALA96I, ARG102E, ARG42E, ARG88I, ASP118E, ASP90I, GLN40E, GLN93I, GLU79E, GLY103E, GLY109I, HIS95I, LEU38E, LEU38I, LEU39E, LEU89I, LEU97I, LYS108E, LYS108I, PHE112I, PHE115E, PHE115I, PHE87I, PRO117E, PRO117I, PRO119E, PRO92I, SER106E, SER106I, THR110I, THR116E, THR116I, TYR107E, TYR107I, TYR94I, VAL113E, VAL113I
• G-J: ALA91G, ALA96G, ARG102J, ARG42J, ASP101G, ASP118G, ASP118J, ASP90G, GLN40J, GLN93G, HIS95G, LEU105J, LEU38J, LEU39J, LEU97G, LYS41J, LYS48G, PHE115G, PRO117G, PRO119G, PRO119J, PRO78J, PRO92G, SER98G, THR116G, TYR107J, TYR94G, VAL43J
• G-K: GLU79K, HIS95G
• G-O: ALA111G, ALA111O, ARG49G, ARG49O, ARG77G, ARG77O, ARG88G, ARG88O, ASN47G, ASN80G, ASN80O, GLN40O, GLU73G, GLU73O, GLU84G, GLU84O, GLY109G, GLY109O, GLY81G, GLY81O, GLY82G, GLY82O, LEU105O, LEU38O, LEU39G, LEU39O, LEU83G, LEU83O, LYS108G, LYS108O, LYS41G, LYS41O, LYS51G, LYS51O, PHE76G, PHE76O, PHE87G, PHE87O, PRO78G, PRO78O, SER46G, SER75G, SER75O, THR110G, THR110O, TYR107G, TYR107O, VAL85G, VAL85O, VAL86G, VAL86O
• G-P: ARG49G, ARG49P, ARG71G, GLU84P, ILE53G, LYS51G, VAL86P
• I-J: ALA74I, ALA74J, ARG49I, ARG49J, ARG71I, ARG71J, ARG77I, ARG77J, ASN47I, ASN47J, ASN54I, ASP101I, ASP101J, GLU50I, GLU50J, GLU69I, GLU69J, GLU73I, GLU73J, GLU84I, GLU84J, GLY100I, GLY100J, HIS95I, HIS95J, ILE44I, ILE44J, ILE53I, ILE53J, LEU97I, LEU97J, LYS48I, LYS48J, LYS51I, LYS51J, SER46I, SER46J, SER75I, SER75J, SER98I, SER98J, TYR72I, TYR72J, TYR94I, TYR94J, VAL45I, VAL45J, VAL52I, VAL52J, VAL99I, VAL99J
• I-K: ALA111K, ALA74K, ARG49I, ARG49K, ARG56I, ARG57I, ARG71I, ARG71K, ARG88I, ARG88K, ASN47K, ASN54I, ASP55I, GLU73I, GLU73K, GLU84K, GLY109K, GLY82K, ILE53I, LEU105K, LEU39K, LEU83K, LEU89K, LYS108K, LYS41K, LYS51I, LYS51K, PHE112K, PHE76K, PHE87K, PRO78K, SER58I, SER75K, THR110K, TYR107K, TYR72K, VAL52I, VAL85K, VAL86K
• I-N: ALA111I, ALA111N, ARG49I, ARG49N, ARG77I, ARG77N, ARG88I, ASN80I, GLU73I, GLU73N, GLU84I, GLU84N, GLY109I, GLY109N, GLY82N, LEU105I, LEU105N, LEU39I, LEU39N, LEU83I, LEU83N, LYS108I, LYS108N, LYS41I, LYS41N, LYS51I, LYS51N, PHE76I, PHE76N, PHE87I, PHE87N, PRO78I, PRO78N, SER46I, SER75I, SER75N, THR110I, THR110N, TYR107I, TYR107N, VAL85I, VAL85N, VAL86I, VAL86N
• J-K: ARG102K, ARG42J, ARG42K, ARG77J, ARG77K, ASN47J, GLU79K, GLU84J, GLU84K, GLY82J, GLY82K, ILE44J, ILE44K, LEU83J, LEU83K, PHE76J, PHE76K, PRO78J, PRO78K, SER46J, SER46K, SER75J, SER75K, VAL43J, VAL43K, VAL85J, VAL85K, VAL86J, VAL86K
• J-M: ALA111J, ALA114J, ALA114M, ALA91J, ALA96J, ARG102M, ARG42M, ARG88J, ASN80M, ASP118M, ASP90J, GLN40M, GLN93J, GLU69J, GLY103M, GLY109J, HIS95J, LEU105M, LEU38J, LEU38M, LEU39M, LEU89J, LEU97J, LYS108J, LYS108M, PHE112J, PHE115J, PHE115M, PHE87J, PRO117M, PRO119M, PRO92J, SER106J, SER106M, THR110J, THR116J, THR116M, TYR107J, TYR107M, TYR94J, VAL113J, VAL113M
• J-N: ALA111J, ARG49J, ARG49N, ARG71J, ARG71N, ARG77J, ARG88J, ARG88N, ASN47J, ASN54N, ASP55N, GLU73J, GLU84J, GLY109J, ILE53N, LEU83J, LYS51J, LYS51N, PHE76J, PHE87J, PRO78J, SER46J, SER75J, THR110J, THR110N, TYR107J, VAL52N, VAL85J, VAL86J
• K-N: ALA74K, ALA74N, ARG49K, ARG49N, ARG71K, ARG71N, ARG77K, ARG77N, ASN47K, ASN47N, ASN54N, ASP101K, ASP101N, GLU50K, GLU50N, GLU69K, GLU69N, GLU73K, GLU73N, GLU84K, GLU84N, GLY100K, GLY100N, HIS95K, HIS95N, ILE44K, ILE44N, ILE53K, ILE53N, LEU97K, LEU97N, LYS48K, LYS48N, LYS51K, LYS51N, SER46K, SER46N, SER75K, SER75N, SER98K, SER98N, TYR72K, TYR72N, TYR94K, TYR94N, VAL45K, VAL45N, VAL52K, VAL52N, VAL99K, VAL99N
• L-M: ALA74L, ALA74M, ARG102M, ARG49L, ARG49M, ARG71L, ARG71M, ARG77L, ARG77M, ASN47L, ASN47M, ASP101L, ASP101M, GLU50L, GLU50M, GLU69L, GLU69M, GLU73L, GLU73M, GLU84L, GLU84M, GLY100L, GLY100M, HIS95L, HIS95M, ILE44L, ILE44M, ILE53L, ILE53M, LEU97L, LEU97M, LYS48L, LYS48M, LYS51L, LYS51M, PHE76L, SER46L, SER46M, SER75L, SER75M, SER98L, SER98M, TYR72L, TYR72M, TYR94L, TYR94M, VAL45L, VAL45M, VAL52L, VAL52M, VAL99L, VAL99M
• O-P: ALA74O, ALA74P, ARG49O, ARG49P, ARG71O, ARG71P, ARG77O, ARG77P, ASN47O, ASN47P, ASN54O, ASP101O, ASP101P, GLU50O, GLU50P, GLU69O, GLU73O, GLU73P, GLU84O, GLY100O, GLY100P, HIS95O, HIS95P, ILE44O, ILE44P, ILE53O, LEU97O, LEU97P, LYS48O, LYS48P, LYS51O, LYS51P, PHE76O, SER46O, SER46P, SER75O, SER75P, SER98O, SER98P, TYR72O, TYR72P, TYR94O, TYR94P, VAL45O, VAL45P, VAL52O, VAL52P, VAL86O, VAL99O, VAL99P