3PGJ

2.49 angstrom resolution crystal structure of shikimate 5- dehydrogenase (aroe) from vibrio cholerae o1 biovar eltor str. n16961 in complex with shikimate

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 62
  • Norm. En. per Res.: -2.5609
• Hub Node: A(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	-43.9469	-13.737	-101.093	-158.777	62	8	0	5133	1	15	14
A-D	-37.0419	11.8395	502.034	476.8316	106	16	5	8776	0	4	9
B-C	-33.51	4.2441	510.181	480.9151	100	17	4	8132	0	6	10

Interface residues

• A-B: ALA116A, ALA202B, ALA250A, ARG211B, ARG257A, ARG260A, ARG29A, ARG60A, ARG82A, ASP186B, ASP204B, CYS235B, GLN112A, GLN118A, GLN145A, GLN146A, GLN180B, GLN183B, GLN232B, GLN265A, GLN30A, GLN32A, GLN33A, GLU108A, GLU179B, GLU251A, GLY234B, GLY258A, GLY262A, HIS233B, ILE203B, ILE207B, ILE266A, LEU115A, LEU181B, LEU255A, LEU259A, LEU95A, LYS122A, LYS174B, LYS182B, LYS264A, LYS93A, MET254A, PHE178B, PHE208B, PHE253A, PHE27A, PRO205B, PRO261A, SER184B, SER209B, SER210B, SER212B, THR125B, THR263A, THR31A, TRP229B, TRP256A, TYR185B, VAL111A, VAL206B
• A-D: ALA28A, ALA28D, ALA39A, ALA39D, ALA50A, ALA50D, ALA51D, ALA56D, ALA9A, ALA9D, ARG29A, ARG29D, ASN13A, ASN13D, ASN16A, ASN16D, ASN273A, ASN273D, ASP6D, CYS41A, CYS41D, CYS62D, GLN265A, GLN30D, GLN32A, GLN32D, GLN33A, GLN33D, GLN40A, GLN40D, GLN57A, GLN57D, GLN7A, GLN7D, GLU269A, GLU269D, GLU49D, GLY12A, GLY12D, GLY276A, GLY46D, GLY58D, GLY59D, HIS17A, HIS17D, HIS24A, HIS24D, HIS53A, HIS53D, ILE15A, ILE15D, ILE23A, ILE23D, ILE266A, ILE36A, ILE36D, ILE5A, ILE5D, LEU26A, LEU26D, LEU270A, LEU270D, LEU274A, LYS19A, LYS19D, LYS272A, LYS52D, MET35A, MET35D, PHE11A, PHE11D, PHE22A, PHE22D, PHE27A, PHE47D, PHE54A, PHE54D, PHE55D, PHE68D, PRO14A, PRO14D, PRO21A, PRO21D, PRO43A, PRO43D, SER18A, SER18D, SER20A, SER20D, SER34A, SER34D, THR25A, THR25D, THR38A, THR38D, THR48D, TYR219A, TYR37A, TYR37D, TYR8D, VAL10A, VAL10D, VAL42A, VAL42D, VAL44A, VAL44D
• B-C: ALA28B, ALA28C, ALA39B, ALA39C, ALA50B, ALA50C, ALA51C, ALA56C, ALA9B, ALA9C, ARG29B, ARG29C, ASN13B, ASN13C, ASN16C, ASN273B, ASN273C, ASP45C, ASP6C, CYS41B, CYS41C, GLN265B, GLN30B, GLN32B, GLN32C, GLN33B, GLN33C, GLN40B, GLN40C, GLN57B, GLN57C, GLN7B, GLN7C, GLU269B, GLU275B, GLU49C, GLY12B, GLY12C, GLY220B, GLY46C, GLY58C, GLY59C, HIS17B, HIS17C, HIS24B, HIS24C, HIS53B, HIS53C, ILE15C, ILE23B, ILE23C, ILE266B, ILE36B, ILE36C, ILE5B, ILE5C, LEU242B, LEU26B, LEU26C, LEU270B, LEU270C, LEU274B, LYS19B, LYS19C, LYS221B, LYS272B, MET35B, MET35C, PHE11B, PHE11C, PHE22B, PHE22C, PHE27B, PHE54B, PHE54C, PHE68C, PRO14C, PRO21B, PRO21C, PRO43B, PRO43C, SER18B, SER18C, SER20B, SER20C, SER34B, SER34C, THR25B, THR25C, THR38B, THR38C, TYR219B, TYR37B, TYR37C, TYR8C, VAL10B, VAL10C, VAL42B, VAL42C, VAL44C