3FIE

crystal structure of clostridium botulinum neurotoxin serotype f catalytic domain with an inhibitor (inh1)

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 153
  • Norm. En. per Res.: -5.4679
• Hub Node: A(3)

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	-3.7815	-10.4319	-18.205	-32.4184	53	0	0	1329	1	17	16
A-C	-148.1445	-127.1405	-561.298	-836.583	153	37	10	20316	9	55	41
A-D	0.0	0.0	-13.8722	-13.8722	13	1	0	590	0	1	5
B-D	-121.1517	-106.8569	-515.454	-743.4626	151	35	8	18832	7	58	43

Interface residues

• A-B: ALA103A, ALA357A, ARG41B, ASN101B, ASN15B, ASN276A, ASN339A, ASN342A, ASN358A, ASN366A, ASN400A, ASN401A, ASN6B, ASN9B, ASP12B, ASP17B, ASP355A, ASP382B, ASP383B, ASP384B, GLN109B, GLN273A, GLU105B, GLU284A, GLU315B, GLU343A, GLU390B, GLY272A, GLY395B, ILE354A, ILE5B, LEU381B, LYS283A, LYS346A, LYS359A, LYS361A, LYS411B, LYS93B, LYS96B, PHE8B, PRO102A, PRO102B, PRO13B, PRO2B, SER100B, SER280A, SER389B, SER7B, THR18B, THR387B, VAL388B, VAL3B, VAL4B
• A-C: ALA114A, ALA232A, ALA307A, ALA37C, ARG133A, ARG171A, ARG240A, ARG263A, ARG30C, ARG31C, ARG41A, ARG47C, ARG56C, ASN138A, ASN152A, ASN15A, ASN165A, ASN184A, ASN191A, ASN25C, ASN29C, ASN314A, ASN42A, ASN49C, ASN50A, ASP161A, ASP16A, ASP175A, ASP17A, ASP181A, ASP312A, ASP318A, ASP40C, ASP44C, ASP51C, ASP55A, ASP57C, ASP58A, GLN109A, GLN23A, GLN321A, GLN33C, GLN34C, GLN36C, GLN38C, GLU110A, GLU164A, GLU228A, GLU265A, GLU266A, GLU27A, GLU28A, GLU310A, GLU315A, GLU343A, GLU38A, GLU41C, GLU55C, GLY159A, GLY177A, GLY178A, GLY235A, GLY53A, HIS129A, HIS227A, HIS231A, HIS234A, ILE139A, ILE149A, ILE150A, ILE190A, ILE192A, ILE19A, ILE230A, ILE24A, ILE344A, ILE45C, ILE52A, LEU118A, LEU151A, LEU173A, LEU20A, LEU26C, LEU32C, LEU54C, LYS115A, LYS140A, LYS146A, LYS172A, LYS245A, LYS29A, LYS317A, LYS31A, LYS323A, LYS347A, LYS52C, MET174A, MET22A, MET46C, PHE128A, PHE320A, PRO130A, PRO160A, PRO169A, PRO25A, PRO308A, PRO309A, SER112A, SER136A, SER141A, SER147A, SER148A, SER166A, SER167A, SER176A, SER28C, THR132A, THR134A, THR135A, THR18A, THR194A, THR243A, THR269A, THR27C, THR35C, THR51A, THR54A, TRP322A, TRP44A, TYR113A, TYR168A, TYR180A, TYR237A, TYR244A, TYR26A, TYR311A, TYR316A, TYR319A, TYR33A, TYR368A, VAL106A, VAL131A, VAL137A, VAL145A, VAL170A, VAL179A, VAL193A, VAL39C, VAL42C, VAL43C, VAL48C, VAL50C, VAL53C
• A-D: ALA398A, ARG30D, ARG31D, ARG402A, ASN29D, ASN396A, ASN400A, ASN401A, GLU215A, LEU32D, LYS361A, SER28D, VAL399A
• B-D: ALA114B, ALA232B, ALA307B, ALA37D, ARG133B, ARG171B, ARG240B, ARG263B, ARG30D, ARG31D, ARG41B, ARG56D, ASN138B, ASN15B, ASN165B, ASN184B, ASN191B, ASN25D, ASN29D, ASN314B, ASN42B, ASN49D, ASN50B, ASP161B, ASP16B, ASP175B, ASP17B, ASP181B, ASP312B, ASP318B, ASP40D, ASP44D, ASP51D, ASP55B, ASP57D, ASP58B, GLN109B, GLN23B, GLN321B, GLN33D, GLN34D, GLN36D, GLN38D, GLU110B, GLU164B, GLU228B, GLU265B, GLU266B, GLU27B, GLU28B, GLU310B, GLU315B, GLU38B, GLU41D, GLU55D, GLY159B, GLY177B, GLY178B, GLY235B, GLY53B, HIS129B, HIS227B, HIS231B, HIS234B, ILE139B, ILE149B, ILE150B, ILE190B, ILE192B, ILE230B, ILE24B, ILE45D, ILE52B, LEU118B, LEU151B, LEU173B, LEU20B, LEU26D, LEU32D, LEU54D, LYS115B, LYS140B, LYS146B, LYS172B, LYS245B, LYS29B, LYS317B, LYS31B, LYS323B, LYS340B, LYS347B, LYS52D, MET174B, MET22B, MET46D, PHE320B, PRO130B, PRO160B, PRO169B, PRO25B, PRO2B, PRO308B, PRO309B, SER112B, SER136B, SER141B, SER147B, SER148B, SER166B, SER167B, SER176B, SER28D, SER30B, THR132B, THR134B, THR135B, THR18B, THR194B, THR243B, THR269B, THR27D, THR35D, THR51B, THR54B, TRP322B, TRP44B, TYR113B, TYR168B, TYR180B, TYR21B, TYR237B, TYR244B, TYR26B, TYR311B, TYR316B, TYR319B, TYR33B, TYR368B, TYR73B, VAL131B, VAL137B, VAL145B, VAL170B, VAL179B, VAL193B, VAL39D, VAL42D, VAL43D, VAL48D, VAL50D, VAL53D