3KOQ

crystal structure of a nitroreductase family protein (cd3355) from clostridium difficile 630 at 1.58 a resolution

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 257
  • Norm. En. per Res.: -4.7107
• Hub Node: B(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	-250.5897	38.103	-998.161	-1210.6476	257	28	33	38150	11	70	84
B-C	0.0	-3.3703	-53.0687	-56.439	29	1	0	2060	0	15	18
B-D	-15.023	10.193	-69.2518	-74.0818	39	2	1	2651	0	11	13
C-D	-263.0739	40.8402	-964.143	-1186.3766	254	33	32	36891	9	70	84

Interface residues

• A-B: ALA107A, ALA107B, ALA33A, ALA33B, ALA36A, ALA36B, ALA62A, ALA62B, ALA63A, ALA63B, ALA71A, ALA71B, ALA7A, ALA7B, ARG10A, ARG10B, ARG126A, ARG126B, ARG14A, ARG14B, ARG155A, ARG155B, ARG160A, ARG160B, ARG34A, ARG34B, ARG42A, ARG42B, ARG46A, ARG46B, ARG84A, ARG84B, ASN121A, ASN121B, ASN134A, ASN134B, ASN139A, ASN139B, ASN2A, ASN2B, ASN41A, ASN41B, ASN64B, ASP101A, ASP101B, ASP123A, ASP123B, ASP31A, ASP31B, ASP77B, ASP87A, ASP87B, ASP93A, ASP93B, ASP95A, ASP95B, CYS118A, CYS118B, CYS75A, CYS75B, GLN106A, GLN106B, GLN43A, GLN43B, GLN45A, GLN45B, GLN51A, GLN51B, GLN90A, GLN90B, GLU109A, GLU109B, GLU128A, GLU128B, GLU136A, GLU136B, GLU154A, GLU154B, GLU157A, GLU157B, GLU165A, GLU165B, GLU170A, GLU170B, GLU27A, GLU27B, GLU52A, GLU52B, GLU54A, GLU54B, GLU5A, GLU5B, GLY0A, GLY39A, GLY39B, GLY40A, GLY40B, GLY55A, GLY55B, GLY76B, GLY88A, GLY88B, HIS102A, HIS102B, HIS156A, HIS156B, ILE124A, ILE124B, ILE125A, ILE125B, ILE138A, ILE138B, ILE140A, ILE140B, ILE166A, ILE166B, ILE35A, ILE35B, ILE48A, ILE48B, ILE50A, ILE50B, ILE56A, ILE56B, ILE72A, ILE72B, ILE94A, ILE94B, ILE98A, ILE98B, LEU105A, LEU105B, LEU110A, LEU110B, LEU131A, LEU131B, LEU135A, LEU135B, LEU163A, LEU163B, LEU172A, LEU172B, LEU26A, LEU26B, LEU30A, LEU30B, LEU47A, LEU47B, LEU59A, LEU6A, LEU6B, LEU70A, LEU70B, LEU73A, LEU73B, LEU91A, LEU91B, LYS158A, LYS158B, LYS23A, LYS23B, LYS28A, LYS28B, LYS53A, LYS53B, LYS58A, LYS58B, LYS61B, LYS80A, LYS80B, LYS89A, LYS89B, LYS8A, LYS8B, LYS9A, LYS9B, PHE120A, PHE120B, PHE129A, PHE129B, PHE3A, PHE3B, PHE86A, PHE86B, PRO122A, PRO122B, PRO132A, PRO132B, PRO137A, PRO137B, PRO153A, PRO153B, PRO162A, PRO162B, PRO37A, PRO37B, PRO44A, PRO44B, PRO85A, PRO85B, SER114B, SER12A, SER12B, SER130A, SER130B, SER164A, SER164B, SER168A, SER168B, SER97A, SER97B, THR100A, THR100B, THR108A, THR108B, THR159A, THR159B, THR171A, THR171B, THR38A, THR38B, THR83A, THR83B, THR92A, THR92B, THR96A, THR96B, TRP116A, TRP116B, TRP82A, TRP82B, TYR119A, TYR119B, TYR11A, TYR11B, TYR169A, TYR169B, VAL115A, VAL115B, VAL117A, VAL117B, VAL161A, VAL161B, VAL167A, VAL167B, VAL29A, VAL29B, VAL32A, VAL32B, VAL49A, VAL49B, VAL4A, VAL4B, VAL74A, VAL74B, VAL99A, VAL99B
• B-C: ARG155B, ARG19B, ARG42C, ARG84C, ASN41C, ASP79C, ASP95C, GLU146B, GLU151B, GLU154B, GLY111B, GLY39C, GLY40C, ILE149B, ILE94C, LEU91C, LYS148B, LYS80C, LYS9B, PHE86C, PRO150B, PRO153B, PRO85C, SER152B, THR38C, THR83C, TRP82C, TYR11B, VAL81C
• B-D: ALA113B, ALA62D, ALA63D, ARG14D, ARG19B, ASN121D, ASN15B, ASN15D, ASN64D, ASP18B, ASP67B, ASP67D, CYS118D, CYS13B, GLN17B, GLU146B, GLU165D, GLY111B, ILE124D, ILE149B, ILE65D, LYS148B, LYS158B, LYS61D, PHE120D, PRO150B, PRO162D, SER12D, SER147B, SER60D, TRP116D, TYR119D, TYR11B, TYR145B, TYR16B, TYR66D, VAL115D, VAL117D, VAL161D
• C-D: ALA107C, ALA107D, ALA33C, ALA33D, ALA36C, ALA36D, ALA62C, ALA63C, ALA63D, ALA71C, ALA71D, ALA7C, ALA7D, ARG10C, ARG10D, ARG126C, ARG126D, ARG14C, ARG14D, ARG155C, ARG155D, ARG160C, ARG160D, ARG34C, ARG34D, ARG42C, ARG42D, ARG46C, ARG46D, ARG84C, ARG84D, ASN121C, ASN121D, ASN134C, ASN134D, ASN139C, ASN139D, ASN2C, ASN2D, ASN41C, ASN41D, ASN64C, ASP101C, ASP101D, ASP123C, ASP123D, ASP31C, ASP31D, ASP77C, ASP87C, ASP87D, ASP93C, ASP93D, ASP95C, ASP95D, CYS118C, CYS118D, CYS75C, CYS75D, GLN106C, GLN106D, GLN43C, GLN43D, GLN45C, GLN45D, GLN51C, GLN51D, GLN90C, GLN90D, GLU109C, GLU109D, GLU128C, GLU128D, GLU136C, GLU136D, GLU154C, GLU154D, GLU157C, GLU157D, GLU165C, GLU165D, GLU170C, GLU170D, GLU27C, GLU27D, GLU52C, GLU52D, GLU54C, GLU54D, GLU5C, GLU5D, GLY39C, GLY39D, GLY40C, GLY40D, GLY55C, GLY55D, GLY88C, GLY88D, HIS102C, HIS102D, HIS156C, HIS156D, ILE124C, ILE124D, ILE125C, ILE125D, ILE138C, ILE138D, ILE140C, ILE140D, ILE166C, ILE166D, ILE35C, ILE35D, ILE48C, ILE48D, ILE50C, ILE50D, ILE56C, ILE56D, ILE72C, ILE72D, ILE94C, ILE94D, ILE98C, ILE98D, LEU105C, LEU105D, LEU110C, LEU110D, LEU131C, LEU131D, LEU135C, LEU135D, LEU163C, LEU163D, LEU172C, LEU172D, LEU26C, LEU26D, LEU30C, LEU30D, LEU47C, LEU47D, LEU59D, LEU6C, LEU6D, LEU70C, LEU70D, LEU73C, LEU73D, LEU91C, LEU91D, LYS158C, LYS158D, LYS23C, LYS23D, LYS28C, LYS28D, LYS53C, LYS53D, LYS58C, LYS58D, LYS61C, LYS80C, LYS80D, LYS89C, LYS89D, LYS8C, LYS8D, LYS9C, LYS9D, PHE120C, PHE120D, PHE129C, PHE129D, PHE3C, PHE3D, PHE86C, PHE86D, PRO122C, PRO122D, PRO132C, PRO132D, PRO137C, PRO137D, PRO153C, PRO153D, PRO162C, PRO162D, PRO37C, PRO37D, PRO44C, PRO44D, PRO85C, PRO85D, SER114C, SER12C, SER12D, SER130C, SER130D, SER164C, SER164D, SER168C, SER168D, SER97C, SER97D, THR100C, THR100D, THR108C, THR108D, THR159C, THR159D, THR171C, THR171D, THR38C, THR38D, THR83C, THR83D, THR92C, THR92D, THR96C, THR96D, TRP116C, TRP116D, TRP82C, TRP82D, TYR119C, TYR119D, TYR11C, TYR11D, TYR169C, TYR169D, VAL115C, VAL115D, VAL117C, VAL117D, VAL161C, VAL161D, VAL167C, VAL167D, VAL29C, VAL29D, VAL32C, VAL32D, VAL49C, VAL49D, VAL4C, VAL4D, VAL74C, VAL74D, VAL99C, VAL99D