3HPY

crystal structure analysis of the 2,3-dioxygenase lapb from pseudomonas in the complex with 4-methylcatechol

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 188
  • Norm. En. per Res.: -4.8212
• 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	-16.8861	-54.8263	-128.657	-200.3694	57	4	0	4179	4	12	9
A-C	-14.2335	-20.0638	-109.879	-144.1763	55	2	0	3894	4	14	23
A-D	-193.0498	-136.4425	-576.902	-906.3943	188	47	5	21770	16	59	71
B-C	-196.5007	-94.4232	-578.283	-869.2068	188	44	4	21789	17	59	72
B-D	-10.8935	-17.6678	-125.419	-153.9803	54	4	0	4074	4	14	25
C-D	-38.3534	-57.6462	-251.028	-347.0276	90	12	0	8670	4	12	16

Interface residues

• A-B: ARG229A, ARG229B, ARG247A, ARG247B, ARG252A, ARG252B, ASN288A, ASN288B, ASP232A, ASP232B, CYS254A, CYS254B, GLN226A, GLN226B, GLU225A, GLU225B, GLU238A, GLU238B, GLY231A, GLY231B, GLY244A, GLY244B, GLY249A, GLY249B, GLY253A, GLY253B, GLY271A, GLY271B, HIS248A, HIS248B, ILE243A, ILE243B, ILE256A, ILE256B, LEU228A, LEU228B, MET236A, MET236B, MET270A, MET270B, PRO245A, PRO245B, SER223A, SER223B, SER235A, SER235B, THR246A, THR246B, THR255A, THR255B, TRP224A, TRP224B, TRP284B, VAL227A, VAL227B, VAL241A, VAL241B
• A-C: ALA137A, ALA137C, ALA141A, ALA141C, ALA230A, ALA230C, ARG143A, ARG143C, ARG229A, ARG229C, ASN140A, ASN140C, ASP232A, ASP232C, GLN142A, GLN226A, GLN226C, GLU144A, GLU144C, GLU222A, GLU222C, GLU225A, GLU225C, GLY146A, GLY146C, GLY231A, GLY231C, HIS145A, HIS145C, ILE131A, ILE131C, ILE147A, ILE147C, ILE233A, ILE233C, LEU228A, LEU228C, MET234A, MET234C, MET236A, MET236C, MET270A, MET270C, PRO138A, PRO138C, SER223A, SER223C, SER235A, SER235C, TRP139A, TRP139C, TRP224A, TRP224C, VAL227A, VAL227C
• A-D: ALA122A, ALA122D, ALA137A, ALA137D, ALA2A, ALA2D, ARG143A, ARG143D, ARG180A, ARG180D, ARG247A, ARG247D, ARG252A, ARG252D, ARG51A, ARG51D, ARG8A, ARG8D, ASN129A, ASN129D, ASN135A, ASN135D, ASN140A, ASN140D, ASN288A, ASN288D, ASP153A, ASP153D, ASP202A, ASP202D, ASP278A, ASP278D, ASP287A, ASP287D, ASP49A, ASP49D, ASP52A, ASP52D, ASP75A, ASP75D, CYS126A, CYS126D, CYS196A, CYS196D, CYS254D, GLN151A, GLN151D, GLN291D, GLU123A, GLU123D, GLU133A, GLU133D, GLU179A, GLU179D, GLU222A, GLU222D, GLU225A, GLU225D, GLU280A, GLU280D, GLU50A, GLU50D, GLY128A, GLY174A, GLY174D, GLY249A, GLY249D, GLY253A, GLY253D, GLY271A, GLY271D, GLY272A, GLY272D, GLY292D, GLY5A, GLY5D, HIS198A, HIS198D, HIS201D, HIS248A, HIS248D, HIS274A, HIS274D, ILE131A, ILE131D, ILE150A, ILE150D, LEU152A, LEU173A, LEU173D, LEU177A, LEU177D, LEU182A, LEU182D, LEU220A, LEU220D, LEU221A, LEU221D, LEU282A, LEU282D, LEU74A, LEU74D, LEU7A, LEU7D, LEU82A, LEU82D, LYS124A, LYS124D, LYS199A, LYS199D, LYS46A, LYS72A, LYS72D, MET270A, MET270D, MET3A, MET3D, PHE169A, PHE169D, PHE175A, PHE175D, PHE289A, PHE289D, PRO136A, PRO136D, PRO138A, PRO138D, PRO275A, PRO275D, PRO277A, PRO277D, PRO281A, PRO281D, PRO296D, PRO9A, PRO9D, SER132A, SER132D, SER195A, SER195D, SER197A, SER197D, SER223A, SER223D, SER283A, SER283D, THR251A, THR251D, THR285A, THR285D, THR4A, THR4D, THR78A, THR78D, TRP139A, TRP139D, TRP224A, TRP224D, TRP284A, TRP284D, TRP48A, TRP48D, TYR121D, TYR176A, TYR176D, TYR273A, TYR273D, TYR276A, TYR276D, TYR279A, TYR279D, TYR286A, TYR286D, TYR295D, VAL134A, VAL134D, VAL178A, VAL178D, VAL181A, VAL181D, VAL200A, VAL200D, VAL250A, VAL250D, VAL6A, VAL6D, VAL73A, VAL73D
• B-C: ALA122B, ALA122C, ALA137B, ALA137C, ALA2B, ALA2C, ARG143B, ARG143C, ARG180B, ARG180C, ARG247B, ARG247C, ARG252B, ARG252C, ARG51B, ARG51C, ARG8B, ARG8C, ASN129B, ASN129C, ASN135B, ASN135C, ASN140B, ASN140C, ASN288B, ASN288C, ASP153B, ASP153C, ASP202B, ASP202C, ASP278B, ASP278C, ASP287B, ASP287C, ASP49B, ASP49C, ASP52B, ASP52C, ASP75B, ASP75C, CYS126B, CYS126C, CYS196B, CYS196C, CYS254C, GLN151B, GLN151C, GLN291C, GLU123B, GLU123C, GLU133B, GLU133C, GLU179B, GLU179C, GLU222B, GLU222C, GLU225B, GLU225C, GLU280B, GLU280C, GLU50B, GLU50C, GLY128B, GLY128C, GLY174B, GLY174C, GLY249B, GLY249C, GLY253B, GLY253C, GLY271B, GLY271C, GLY272B, GLY272C, GLY292C, GLY5B, GLY5C, HIS198B, HIS198C, HIS248B, HIS248C, HIS274B, HIS274C, ILE131B, ILE131C, ILE150B, ILE150C, LEU152B, LEU152C, LEU173B, LEU173C, LEU177B, LEU177C, LEU182B, LEU182C, LEU220B, LEU220C, LEU221B, LEU221C, LEU282B, LEU282C, LEU74B, LEU74C, LEU7B, LEU7C, LEU82B, LEU82C, LYS124B, LYS124C, LYS199B, LYS199C, LYS46B, LYS72B, LYS72C, MET270B, MET270C, MET3B, MET3C, PHE169B, PHE175B, PHE175C, PHE289B, PHE289C, PRO136B, PRO136C, PRO138B, PRO138C, PRO275B, PRO275C, PRO277B, PRO277C, PRO281B, PRO281C, PRO296C, PRO9B, PRO9C, SER132B, SER132C, SER195B, SER195C, SER197B, SER197C, SER223B, SER223C, SER283B, SER283C, THR251B, THR251C, THR285B, THR285C, THR4B, THR4C, THR78B, THR78C, TRP139B, TRP139C, TRP224B, TRP224C, TRP284B, TRP284C, TRP48B, TRP48C, TYR121B, TYR176B, TYR176C, TYR273B, TYR273C, TYR276B, TYR276C, TYR279B, TYR279C, TYR286B, TYR286C, TYR295C, VAL134B, VAL134C, VAL178B, VAL178C, VAL181B, VAL181C, VAL200B, VAL200C, VAL250B, VAL250C, VAL6B, VAL6C, VAL73B, VAL73C
• B-D: ALA137B, ALA137D, ALA141B, ALA141D, ALA230B, ALA230D, ARG143B, ARG143D, ARG229B, ARG229D, ASN140B, ASN140D, ASP232B, ASP232D, GLN226B, GLN226D, GLU144B, GLU144D, GLU222B, GLU222D, GLU225B, GLU225D, GLY146B, GLY146D, GLY231B, GLY231D, HIS145B, HIS145D, ILE131B, ILE131D, ILE147B, ILE147D, ILE233B, ILE233D, LEU228B, LEU228D, MET234B, MET234D, MET236B, MET236D, MET270B, MET270D, PRO138B, PRO138D, SER223B, SER223D, SER235B, SER235D, TRP139B, TRP139D, TRP224B, TRP224D, VAL227B, VAL227D
• C-D: ALA230C, ALA230D, ALA258C, ALA258D, ALA290C, ALA290D, ARG229C, ARG229D, ARG247C, ARG247D, ARG252C, ARG252D, ASN237C, ASN237D, ASN240C, ASN240D, ASN288C, ASN288D, ASP232C, ASP232D, ASP242C, ASP242D, ASP294C, ASP294D, CYS254C, CYS254D, GLN226C, GLN226D, GLN291C, GLN291D, GLN297C, GLN297D, GLU225C, GLU225D, GLU238C, GLU238D, GLY231C, GLY231D, GLY244C, GLY244D, GLY249C, GLY249D, GLY253C, GLY253D, GLY271C, GLY271D, GLY292C, HIS248C, HIS248D, ILE233C, ILE233D, ILE243C, ILE243D, ILE256C, ILE256D, LEU228C, LEU228D, MET234C, MET234D, MET236C, MET236D, MET270C, MET270D, PRO245C, PRO245D, PRO296C, PRO296D, SER223C, SER223D, SER235C, SER235D, THR246C, THR246D, THR255C, THR255D, TRP224C, TRP224D, TRP259C, TRP284C, TRP284D, TYR257C, TYR257D, TYR295C, TYR295D, VAL227C, VAL227D, VAL239C, VAL239D, VAL241C, VAL241D