3N9R

class ii fructose-1,6-bisphosphate aldolase from helicobacter pylori in complex with n-(4-hydroxybutyl)-phosphoglycolohydroxamic acid, a competitive inhibitor

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: A-e
  • Int. Res.: 159
  • Norm. En. per Res.: -4.1737
• Hub Node: A(6)

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-K	0.0	8.8951	-9.723	-0.8279	26	0	0	800	0	11	16
A-P	-9.7675	-17.35	-96.2789	-123.3965	69	5	0	3888	2	39	48
A-U	-2.8389	-7.6294	-9.4647	-19.933	18	0	0	555	0	11	16
A-Z	0.0	5.4441	-32.0054	-26.5613	30	1	0	1502	0	10	14
A-e	-68.6316	-16.4352	-578.555	-663.6218	159	20	14	21853	6	44	47
A-j	-25.0169	-0.9722	-22.5865	-48.5756	21	2	0	927	0	9	10
B-K	-6.4187	-18.4064	-91.61	-116.4351	70	10	0	3806	1	39	48
B-Z	-5.6647	-6.5414	-7.492	-19.6981	17	0	0	492	0	11	16
B-e	0.0	2.079	-4.636	-2.557	13	0	0	402	0	4	4
K-Z	-8.4189	-3.5449	-46.6929	-58.6567	29	1	0	2024	0	18	17
K-e	0.0	7.9387	-28.9819	-21.0432	25	2	0	1175	0	9	12
P-U	-9.8297	-4.2946	-48.2955	-62.4198	31	3	0	2115	0	18	17
P-e	-7.9419	0.5312	-6.5173	-13.928	17	3	0	527	0	11	16
P-j	0.0	5.8509	-30.0168	-24.1659	27	0	0	1514	0	10	14
U-Z	-8.6155	0.0	-4.7492	-13.3646	19	1	0	392	0	9	11
e-j	-8.8602	0.0	-4.4141	-13.2743	20	1	0	400	0	8	11

Interface residues

• A-K: ALA124A, ALA127A, ASN126A, ASN6K, ASP170K, GLU15K, GLU7K, GLU88A, GLU91A, GLY128A, HIS125A, ILE307K, LEU10K, LYS119A, LYS11K, LYS122A, LYS14K, LYS4K, LYS92A, LYS95A, MET123A, MET1K, PHE87A, SER130K, VAL129A, VAL94A
• A-P: ALA105A, ALA109A, ALA152A, ALA182A, ARG137A, ARG201P, ASN113A, ASN204P, ASP104A, ASP192P, ASP229A, GLN197P, GLN242P, GLU111A, GLU112A, GLU161P, GLU188P, GLU194P, GLU198P, GLU239P, GLU243P, GLU50A, GLU88A, GLY181A, GLY232A, GLY247P, GLY248P, GLY84A, HIS107A, HIS108A, HIS13P, HIS180A, HIS83A, ILE141P, ILE249P, LEU116A, LEU138A, LEU191P, LEU196P, LEU202P, LEU230A, LYS119A, LYS158P, LYS165P, LYS184A, LYS186A, LYS190P, LYS200P, LYS231A, LYS234P, LYS246P, MET139A, PHE110A, PHE183A, PHE193P, PHE238P, PHE240P, PHE87A, PRO189P, PRO237P, SER106A, SER179A, SER233A, SER244P, SER89A, THR85A, THR86A, VAL153A, VAL245P
• A-U: ALA152A, ARG195A, ARG201A, ARG280U, ASN156A, ASP273U, GLN276U, GLU159A, GLU161A, GLU198A, GLU272U, LEU202A, LYS158A, LYS274U, LYS281U, PHE277U, PRO157A, SER275U
• A-Z: ARG71Z, ASN38Z, ASN41Z, CYS69Z, GLN162A, GLN168A, GLU166A, GLU39Z, GLU70Z, GLU7Z, HIS125A, HIS74Z, ILE307Z, ILE75Z, LEU114A, LEU2Z, LYS119A, LYS122A, LYS165A, LYS66Z, MET1Z, PHE163A, PRO73Z, SER118A, SER167A, TYR72Z, VAL121A, VAL164A, VAL169A, VAL3Z
• A-e: ALA182A, ALA182e, ALA226A, ALA226e, ALA261A, ALA261e, ALA264A, ALA264e, ALA270A, ALA270e, ALA286A, ALA286e, ALA52A, ALA52e, ALA61A, ALA61e, ARG259A, ARG259e, ARG267A, ARG267e, ARG280A, ARG280e, ARG71A, ARG71e, ASN23A, ASN26A, ASN26e, ASN271A, ASN271e, ASN31A, ASN31e, ASP229A, ASP229e, ASP255A, ASP255e, ASP257A, ASP257e, ASP273A, ASP273e, ASP278A, ASP278e, ASP59A, ASP59e, CYS69A, CYS69e, GLN276A, GLN276e, GLN287A, GLN287e, GLU272A, GLU272e, GLU28A, GLU28e, GLU35e, GLU50A, GLU50e, GLU70A, GLU70e, GLY181A, GLY181e, GLY227A, GLY227e, GLY228A, GLY228e, GLY51A, GLY51e, GLY57A, GLY57e, GLY63A, GLY63e, ILE215A, ILE215e, ILE260A, ILE260e, ILE263A, ILE263e, ILE53A, ILE53e, ILE58A, ILE58e, ILE67A, ILE67e, LEU224A, LEU224e, LEU230A, LEU230e, LEU258A, LEU258e, LEU279A, LEU279e, LEU290A, LEU290e, LEU30A, LEU30e, LYS231A, LYS231e, LYS268A, LYS268e, LYS274A, LYS274e, LYS281A, LYS281e, LYS54A, LYS54e, LYS66A, LYS66e, MET29A, MET29e, MET56A, MET56e, MET60A, MET60e, MET64A, MET64e, MET68A, MET68e, PHE183A, PHE183e, PHE24A, PHE24e, PHE262A, PHE262e, PHE277A, PHE277e, PHE27A, PHE27e, PHE282A, PHE282e, PHE283A, PHE283e, PRO285A, PRO285e, SER213e, SER233A, SER233e, SER275A, SER275e, SER284A, SER284e, SER49A, SER49e, THR256A, THR256e, TYR223A, TYR223e, TYR55A, TYR55e, TYR72A, TYR72e, VAL25A, VAL25e, VAL266A, VAL266e, VAL269A, VAL269e, VAL62A, VAL62e, VAL65A, VAL65e
• A-j: ALA127j, ALA226A, ALA270A, ARG267A, ASN126j, ASN271A, ASP225A, ASP273A, GLU272A, GLY227A, HIS125j, LEU224A, LYS122j, LYS231A, LYS268A, LYS274A, LYS66j, LYS95j, MET123j, SER275A, VAL269A
• B-K: ALA105B, ALA109B, ALA152B, ALA182B, ARG137B, ARG201K, ASN113B, ASN204K, ASP104B, ASP192K, ASP229B, GLN197K, GLN242K, GLU111B, GLU112B, GLU161K, GLU188K, GLU194K, GLU198K, GLU239K, GLU243K, GLU50B, GLU88B, GLY136B, GLY181B, GLY232B, GLY247K, GLY248K, GLY84B, HIS107B, HIS108B, HIS13K, HIS180B, HIS83B, ILE141K, ILE249K, LEU116B, LEU138B, LEU191K, LEU196K, LEU202K, LEU230B, LYS119B, LYS158K, LYS184B, LYS186B, LYS190K, LYS200K, LYS231B, LYS234K, LYS246K, LYS54B, MET139B, PHE110B, PHE183B, PHE193K, PHE238K, PHE240K, PHE87B, PRO189K, PRO237K, SER106B, SER179B, SER233B, SER244K, SER89B, THR85B, THR86B, VAL153B, VAL245K
• B-Z: ALA152B, ARG195B, ARG201B, ARG280Z, ASN156B, ASP273Z, GLN276Z, GLU161B, GLU198B, GLU272Z, LEU202B, LYS158B, LYS274Z, LYS281Z, PHE277Z, PRO157B, SER275Z
• B-e: ALA127e, ALA226B, ALA270B, ASN126e, ASN271B, ASP225B, ASP273B, GLU272B, GLY227B, LEU224B, LYS122e, LYS274B, LYS95e
• K-Z: ALA304K, ALA304Z, ALA36Z, ASN292Z, ASN305K, ASN305Z, ASN38K, ASN38Z, ASN41K, ASN41Z, GLU296Z, GLU35Z, GLU39K, GLU39Z, GLU40K, GLU40Z, GLY37K, HIS74K, ILE307K, ILE75K, LYS291Z, LYS295K, LYS295Z, LYS299K, LYS299Z, LYS306K, PRO73K, PRO76K, TYR72K
• K-e: ARG71e, ASN38e, ASN41e, CYS69e, GLN162K, GLN168K, GLU166K, GLU70e, HIS125K, HIS74e, ILE307e, ILE75e, LEU114K, LEU2e, LYS119K, LYS122K, LYS165K, LYS66e, MET1e, PRO73e, SER118K, SER167K, TYR72e, VAL121K, VAL3e
• P-U: ALA304P, ALA304U, ALA36P, ALA36U, ASN292U, ASN305P, ASN305U, ASN38P, ASN38U, ASN41P, ASN41U, GLU296U, GLU35U, GLU39P, GLU39U, GLU40P, GLU40U, GLY37P, HIS74P, HIS74U, ILE307P, ILE75P, LYS291U, LYS295P, LYS295U, LYS299P, LYS299U, LYS306P, PRO73P, PRO76P, TYR72P
• P-e: ALA152P, ARG195P, ARG201P, ARG280e, ASN156P, ASP273e, GLN276e, GLU161P, GLU198P, GLU272e, LEU202P, LYS158P, LYS274e, LYS281e, PHE277e, PRO157P, SER275e
• P-j: ARG71j, ASN38j, ASN41j, CYS69j, GLN162P, GLN168P, GLU166P, GLU39j, GLU70j, HIS125P, HIS74j, ILE307j, ILE75j, LEU114P, LEU2j, LYS119P, LYS122P, LYS165P, LYS66j, MET1j, PRO73j, SER118P, SER167P, TYR72j, VAL121P, VAL164P, VAL3j
• U-Z: ALA124Z, ALA127Z, ALA226U, ALA270U, ARG267U, ASN126Z, ASN271U, ASP229U, GLN168Z, GLU272U, GLY128Z, GLY227U, GLY228U, HIS125Z, LEU224U, LYS122Z, LYS231U, LYS274U, LYS4Z
• e-j: ALA124j, ALA127j, ALA226e, ALA270e, ARG267e, ASN126j, ASN271e, ASP229e, GLN168j, GLU272e, GLY128j, GLY227e, GLY228e, HIS125j, LEU224e, LEU230e, LYS122j, LYS274e, LYS4j, VAL129j