3FKB

structure of ndpk h122g and tenofovir-diphosphate

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 81
  • Norm. En. per Res.: -3.9912
• 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	-54.5242	-38.695	-209.366	-302.5851	81	7	2	8251	2	18	19
A-C	-42.3791	-34.8128	-219.467	-296.6589	78	7	2	8476	3	19	19
A-D	-61.5263	0.396	-194.953	-256.0833	100	8	9	8513	0	20	18
A-F	0.0	0.0	-0.2914	-0.2914	9	0	0	105	0	2	1
B-C	-62.6566	-46.078	-214.553	-323.2875	81	6	2	8351	3	20	19
B-D	0.0	0.0	-0.3462	-0.3462	8	0	0	119	0	2	1
B-E	-63.0765	0.5273	-189.493	-252.0422	102	9	9	8308	0	19	18
C-E	0.0	0.0	-0.2897	-0.2897	6	0	0	70	0	2	1
C-F	-63.4285	0.2106	-188.951	-252.169	97	10	9	8203	0	18	16
D-E	-47.8051	-25.0659	-208.32	-281.191	77	6	2	8187	0	18	18
D-F	-53.657	-23.4065	-209.134	-286.1975	77	6	3	8292	0	18	18
E-F	-45.5623	-21.3011	-212.235	-279.0983	78	5	2	8340	0	18	18

Interface residues

• A-B: ALA102A, ALA104A, ALA104B, ALA21A, ALA30B, ALA89B, ALA91B, ARG109A, ARG109B, ARG118A, ARG22A, ARG31A, ARG31B, ARG92B, ASN119A, ASN150B, ASN152B, ASN7B, ASN99A, ASP111A, ASP111B, ASP115A, ASP18A, GLU155B, GLU27A, GLU33B, GLU83B, GLU9B, GLY106A, GLY106B, GLY110A, GLY110B, GLY113A, GLY117A, GLY19A, GLY23A, GLY36B, GLY67A, GLY84B, GLY86B, GLY96B, ILE108A, ILE108B, ILE120A, ILE95B, LEU101A, LEU153B, LEU24A, LEU68A, LEU93B, LYS16A, LYS34B, LYS35B, LYS85B, MET94B, PHE112A, PHE37B, PHE64A, PHE71A, PRO100A, PRO105A, PRO105B, PRO149B, PRO151B, PRO17A, SER103A, SER103B, SER107A, SER107B, SER74A, SER90B, TYR154B, TYR32B, VAL114A, VAL116A, VAL20A, VAL38B, VAL6B, VAL87B, VAL88B, VAL97A
• A-C: ALA102C, ALA104A, ALA104C, ALA21C, ALA30A, ALA89A, ALA91A, ARG109A, ARG109C, ARG118C, ARG22C, ARG31A, ARG31C, ARG92A, ASN119C, ASN150A, ASN152A, ASN7A, ASN99C, ASP111A, ASP111C, ASP115C, ASP18C, GLU155A, GLU27C, GLU33A, GLU83A, GLU9A, GLY106A, GLY106C, GLY110A, GLY110C, GLY113C, GLY117C, GLY19C, GLY23C, GLY36A, GLY67C, GLY84A, GLY86A, GLY96A, ILE108A, ILE108C, ILE120C, ILE95A, LEU101C, LEU153A, LEU24C, LEU68C, LEU93A, LYS34A, LYS35A, LYS85A, MET94A, PHE112C, PHE37A, PHE64C, PHE71C, PRO100C, PRO105A, PRO105C, PRO149A, PRO151A, PRO17C, SER103A, SER103C, SER107A, SER107C, SER90A, TYR154A, TYR32A, VAL114C, VAL116C, VAL20C, VAL38A, VAL87A, VAL88A, VAL97C
• A-D: ALA21A, ALA21D, ALA30A, ALA30D, ALA79A, ALA79D, ARG10D, ARG22A, ARG22D, ARG31A, ARG31D, ASN150A, ASN150D, GLN44A, GLN44D, GLU141A, GLU141D, GLU142A, GLU142D, GLU146A, GLU146D, GLU27A, GLU27D, GLU33A, GLU33D, GLY19A, GLY19D, GLY23A, GLY23D, GLY26A, GLY26D, GLY36A, GLY41A, GLY41D, GLY75A, GLY75D, ILE28A, ILE28D, ILE29A, ILE29D, LEU143A, LEU143D, LEU144A, LEU144D, LEU24A, LEU24D, LEU39A, LEU39D, LEU42A, LEU42D, LEU45A, LEU45D, LYS139A, LYS139D, LYS148A, LYS148D, LYS34A, LYS34D, LYS43A, LYS43D, MET80A, MET80D, PHE138A, PHE138D, PHE37A, PHE37D, PHE82A, PHE82D, PRO149A, PRO17D, PRO47A, PRO47D, PRO76A, PRO76D, SER74A, SER74D, THR145A, THR145D, TYR32A, TYR32D, VAL147A, VAL147D, VAL15A, VAL15D, VAL20A, VAL20D, VAL25A, VAL25D, VAL38A, VAL38D, VAL40A, VAL40D, VAL46A, VAL46D, VAL77A, VAL77D, VAL78A, VAL78D, VAL81A, VAL81D
• A-F: ASN150A, ASN150F, ASN152A, ASN152F, LYS148A, LYS34A, LYS34F, PRO151A, PRO151F
• B-C: ALA102B, ALA104B, ALA104C, ALA21B, ALA30C, ALA89C, ALA91C, ARG109B, ARG109C, ARG118B, ARG22B, ARG31B, ARG31C, ARG92C, ASN119B, ASN150C, ASN152C, ASN7C, ASN99B, ASP111B, ASP111C, ASP115B, ASP18B, GLU155C, GLU27B, GLU33C, GLU83C, GLU9C, GLY106B, GLY106C, GLY110B, GLY110C, GLY113B, GLY117B, GLY19B, GLY23B, GLY36C, GLY67B, GLY84C, GLY86C, GLY96C, ILE108B, ILE108C, ILE120B, ILE95C, LEU101B, LEU153C, LEU24B, LEU68B, LEU93C, LYS16B, LYS34C, LYS35C, LYS85C, MET94C, PHE112B, PHE37C, PHE64B, PHE71B, PRO100B, PRO105B, PRO105C, PRO149C, PRO151C, PRO17B, SER103B, SER103C, SER107B, SER107C, SER70B, SER90C, TYR154C, TYR32C, VAL114B, VAL116B, VAL20B, VAL38C, VAL6C, VAL87C, VAL88C, VAL97B
• B-D: ASN150B, ASN150D, ASN152D, LYS148B, LYS34B, LYS34D, PRO151B, PRO151D
• B-E: ALA21B, ALA21E, ALA30B, ALA30E, ALA79B, ALA79E, ARG10B, ARG10E, ARG22B, ARG22E, ARG31B, ARG31E, ASN150B, ASN150E, GLN44B, GLN44E, GLU141B, GLU141E, GLU142B, GLU142E, GLU146B, GLU146E, GLU27B, GLU27E, GLU33B, GLU33E, GLY19B, GLY19E, GLY23B, GLY23E, GLY26B, GLY26E, GLY36B, GLY36E, GLY41B, GLY41E, GLY75B, GLY75E, ILE28B, ILE28E, ILE29B, ILE29E, LEU143B, LEU143E, LEU144B, LEU144E, LEU24B, LEU24E, LEU39B, LEU39E, LEU42B, LEU42E, LEU45B, LEU45E, LYS139B, LYS139E, LYS148B, LYS34B, LYS34E, LYS43B, LYS43E, MET80B, MET80E, PHE112B, PHE138B, PHE138E, PHE37B, PHE37E, PHE82B, PHE82E, PRO149B, PRO151B, PRO47B, PRO47E, PRO76B, PRO76E, SER74B, SER74E, THR145B, THR145E, TYR32B, TYR32E, VAL147B, VAL147E, VAL15B, VAL15E, VAL20B, VAL20E, VAL25B, VAL25E, VAL38B, VAL38E, VAL40B, VAL40E, VAL46B, VAL46E, VAL77B, VAL77E, VAL78B, VAL78E, VAL81B, VAL81E
• C-E: ASN150C, ASN150E, ASN152C, ASN152E, LYS34C, LYS34E
• C-F: ALA21C, ALA21F, ALA30C, ALA30F, ALA79C, ALA79F, ARG10C, ARG10F, ARG22C, ARG22F, ARG31C, ARG31F, ASN150C, ASN150F, GLN44C, GLN44F, GLU141C, GLU141F, GLU142C, GLU142F, GLU146C, GLU146F, GLU27C, GLU27F, GLU33C, GLU33F, GLY19C, GLY19F, GLY23C, GLY23F, GLY26C, GLY26F, GLY36C, GLY36F, GLY41C, GLY41F, GLY75C, GLY75F, ILE28C, ILE28F, ILE29C, ILE29F, LEU143C, LEU143F, LEU144C, LEU144F, LEU24C, LEU24F, LEU39C, LEU39F, LEU42C, LEU42F, LEU45C, LEU45F, LYS139C, LYS34C, LYS34F, LYS43C, LYS43F, MET80C, MET80F, PHE138C, PHE138F, PHE37C, PHE37F, PHE82C, PHE82F, PRO149C, PRO47C, PRO47F, PRO76C, PRO76F, SER74C, THR145C, THR145F, TYR32C, TYR32F, VAL147C, VAL147F, VAL15C, VAL15F, VAL20C, VAL20F, VAL25C, VAL25F, VAL38C, VAL38F, VAL40C, VAL40F, VAL46C, VAL46F, VAL77C, VAL77F, VAL78C, VAL78F, VAL81C, VAL81F
• D-E: ALA102E, ALA104D, ALA104E, ALA21E, ALA30D, ALA89D, ALA91D, ARG109D, ARG109E, ARG118E, ARG22E, ARG31D, ARG31E, ARG92D, ASN119E, ASN150D, ASN152D, ASN7D, ASN99E, ASP111D, ASP111E, ASP115E, ASP18E, GLU155D, GLU27E, GLU33D, GLU83D, GLU9D, GLY106D, GLY106E, GLY110D, GLY110E, GLY113E, GLY117E, GLY19E, GLY23E, GLY36D, GLY67E, GLY84D, GLY86D, GLY96D, ILE108D, ILE108E, ILE120E, ILE95D, LEU101E, LEU153D, LEU24E, LEU68E, LEU93D, LYS34D, LYS35D, LYS85D, MET94D, PHE112E, PHE37D, PHE64E, PHE71E, PRO100E, PRO105D, PRO105E, PRO151D, PRO17E, SER103D, SER103E, SER107D, SER107E, SER90D, TYR154D, TYR32D, VAL114E, VAL116E, VAL20E, VAL38D, VAL87D, VAL88D, VAL97E
• D-F: ALA102D, ALA104D, ALA104F, ALA21D, ALA30F, ALA89F, ALA91F, ARG109D, ARG109F, ARG118D, ARG22D, ARG31D, ARG31F, ARG92F, ASN119D, ASN150F, ASN152F, ASN7F, ASN99D, ASP111D, ASP111F, ASP115D, ASP18D, GLU155F, GLU27D, GLU33F, GLU83F, GLU9F, GLY106D, GLY106F, GLY110D, GLY110F, GLY113D, GLY117D, GLY19D, GLY23D, GLY36F, GLY67D, GLY84F, GLY86F, GLY96F, ILE108D, ILE108F, ILE120D, ILE95F, LEU101D, LEU153F, LEU24D, LEU68D, LEU93F, LYS34F, LYS35F, LYS85F, MET94F, PHE112D, PHE37F, PHE64D, PHE71D, PRO100D, PRO105D, PRO105F, PRO151F, PRO17D, SER103D, SER103F, SER107D, SER107F, SER90F, TYR154F, TYR32F, VAL114D, VAL116D, VAL20D, VAL38F, VAL87F, VAL88F, VAL97D
• E-F: ALA102F, ALA104E, ALA104F, ALA21F, ALA30E, ALA89E, ALA91E, ARG109E, ARG109F, ARG118F, ARG22F, ARG31E, ARG31F, ARG92E, ASN119F, ASN150E, ASN152E, ASN7E, ASN99F, ASP111E, ASP111F, ASP115F, ASP18F, GLU155E, GLU27F, GLU33E, GLU83E, GLU9E, GLY106E, GLY106F, GLY110E, GLY110F, GLY113F, GLY117F, GLY19F, GLY23F, GLY36E, GLY67F, GLY84E, GLY86E, GLY96E, ILE108E, ILE108F, ILE120F, ILE95E, LEU101F, LEU153E, LEU24F, LEU68F, LEU93E, LYS34E, LYS35E, LYS85E, MET94E, PHE112F, PHE37E, PHE64F, PHE71F, PRO100F, PRO105E, PRO105F, PRO151E, PRO17F, SER103E, SER103F, SER107E, SER107F, SER70F, SER90E, TYR154E, TYR32E, VAL114F, VAL116F, VAL20F, VAL38E, VAL87E, VAL88E, VAL97F