3JS3

crystal structure of type i 3-dehydroquinate dehydratase (arod) from clostridium difficile with covalent reaction intermediate

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 101
  • Norm. En. per Res.: -3.0251
• 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	-19.4249	-56.0603	-230.049	-305.5342	101	9	11	11340	8	21	21
A-C	0.0	-9.248	-0.752	-10.0	8	0	0	83	0	2	3
A-D	-3.2172	0.808	592.582	590.1728	75	13	0	4047	3	40	51
B-C	-10.8983	-14.2193	554.361	529.2434	80	12	0	4628	3	41	50
B-D	0.0	0.0	-0.1119	-0.1119	2	0	0	7	0	2	1
C-D	-17.8036	-54.6375	-223.464	-295.9052	101	11	12	11125	8	21	22

Interface residues

• A-B: ALA188A, ALA188B, ARG214A, ARG214B, ASN178A, ASN178B, ASN190A, ASN190B, ASN244A, ASN244B, ASN248B, ASP181A, ASP181B, CYS216A, CYS216B, GLN177A, GLN177B, GLN237A, GLN237B, GLU179A, GLU179B, GLU187A, GLU187B, GLU191A, GLU191B, GLU218A, GLU218B, GLU242A, GLU242B, GLY208A, GLY208B, GLY210A, GLY210B, GLY217A, GLY217B, GLY221A, GLY221B, GLY236A, GLY236B, ILE212A, ILE212B, ILE219A, ILE219B, ILE238A, ILE238B, LEU183A, LEU183B, LEU185A, LEU185B, LEU186A, LEU186B, LEU215A, LEU215B, LEU243A, LEU243B, LEU247A, LEU247B, LEU249A, LEU249B, LEU250A, LEU250B, LYS152A, LYS152B, LYS180A, LYS180B, LYS194A, LYS194B, LYS241A, LYS241B, LYS252A, LYS252B, MET209A, MET209B, PHE193A, PHE193B, PHE220A, PHE220B, PRO176A, PRO176B, SER205A, SER205B, SER207A, SER207B, SER213A, SER213B, SER239A, SER239B, SER245A, SER245B, SER253A, SER253B, THR189A, THR189B, VAL182A, VAL182B, VAL184A, VAL184B, VAL211A, VAL211B, VAL246A, VAL246B
• A-C: GLU242A, GLU242C, LYS241A, LYS241C, LYS252A, LYS252C, SER245A, SER245C
• A-D: ALA41A, ALA41D, ARG16A, ARG16D, ARG70A, ARG70D, ASN244A, ASN244D, ASN248A, ASN248D, ASN9A, ASN9D, ASP40A, ASP40D, ASP44A, ASP44D, ASP75A, ASP75D, CYS42A, CYS42D, GLN6A, GLN6D, GLU14A, GLU14D, GLU242D, GLU37A, GLU37D, GLY15A, GLY15D, HIS251A, HIS251D, HIS74A, HIS74D, ILE10A, ILE10D, ILE12A, ILE19A, ILE19D, ILE46D, ILE73A, ILE73D, ILE76A, ILE76D, LEU247A, LEU247D, LEU249A, LEU249D, LEU38A, LEU38D, LEU43A, LEU43D, LYS18A, LYS18D, LYS241A, LYS241D, LYS252A, LYS252D, LYS36A, LYS36D, LYS39A, LYS39D, LYS4A, LYS8A, LYS8D, PHE240A, PHE240D, PRO17D, PRO77D, SER239D, SER245A, SER245D, SER71D, THR11A, THR11D, TYR72D
• B-C: ALA228B, ALA229B, ALA41B, ALA41C, ARG16B, ARG16C, ARG70B, ASN244B, ASN244C, ASN248B, ASN248C, ASN9B, ASN9C, ASP40B, ASP40C, ASP44B, ASP44C, ASP75B, ASP75C, CYS42B, CYS42C, GLN6B, GLN6C, GLU14B, GLU14C, GLU242B, GLU37B, GLU37C, GLY15B, GLY15C, HIS251B, HIS251C, HIS74B, HIS74C, ILE10B, ILE10C, ILE12C, ILE19B, ILE19C, ILE46B, ILE73B, ILE73C, ILE76B, ILE76C, LEU247B, LEU247C, LEU249B, LEU249C, LEU38B, LEU38C, LEU43B, LEU43C, LYS18B, LYS18C, LYS230B, LYS230C, LYS241B, LYS241C, LYS252B, LYS252C, LYS36B, LYS36C, LYS39B, LYS39C, LYS4C, LYS8B, LYS8C, PHE240B, PHE240C, PRO17B, PRO77B, PRO77C, SER239B, SER245B, SER245C, SER71B, THR11B, THR11C, TYR72B, VAL7C
• B-D: GLU242B, GLU242D
• C-D: ALA188C, ALA188D, ARG214C, ARG214D, ASN178C, ASN178D, ASN190C, ASN190D, ASN244D, ASN248C, ASP181C, ASP181D, CYS216C, CYS216D, GLN177C, GLN177D, GLN237C, GLN237D, GLU179C, GLU179D, GLU187C, GLU187D, GLU191C, GLU191D, GLU218C, GLU218D, GLU242C, GLU242D, GLY208C, GLY208D, GLY210C, GLY210D, GLY217C, GLY217D, GLY221C, GLY221D, GLY236C, GLY236D, ILE212C, ILE212D, ILE219C, ILE219D, ILE238C, ILE238D, LEU183C, LEU183D, LEU185C, LEU185D, LEU186C, LEU186D, LEU215C, LEU215D, LEU243C, LEU243D, LEU247C, LEU247D, LEU249C, LEU249D, LEU250C, LEU250D, LYS152C, LYS152D, LYS180C, LYS180D, LYS194C, LYS194D, LYS241C, LYS241D, LYS252C, LYS252D, MET209C, MET209D, PHE193C, PHE193D, PHE220C, PHE220D, PHE240D, PRO176C, PRO176D, SER205C, SER205D, SER207C, SER207D, SER213C, SER213D, SER239C, SER239D, SER245C, SER245D, SER253C, SER253D, THR189C, THR189D, VAL182C, VAL182D, VAL184C, VAL184D, VAL211C, VAL211D, VAL246C, VAL246D