1RQC

crystals of peptide deformylase from plasmodium falciparum with ten subunits per asymmetric unit reveal critical characteristics of the active site for drug design

• Total interactions analyzed: 45
• Total true interactions: 12
• Strongest Interaction:
  • Chains: F-G
  • Int. Res.: 69
  • Norm. En. per Res.: -2.9797
• Hub Node: A(4)

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	-8.5833	-25.9151	-97.4004	-131.8988	49	3	6	5365	3	6	11
A-D	-36.7661	-44.2291	-131.347	-212.3422	82	12	5	7163	2	42	48
A-E	0.0	-3.0801	-16.9016	-19.9817	24	2	0	1071	0	10	15
A-H	0.0	2.2021	-0.0287	2.1734	7	0	0	8	0	3	4
B-C	-39.706	-34.7596	-158.263	-232.7285	82	10	5	8017	2	43	51
B-E	0.0	13.2293	-1.208	12.0213	13	0	0	238	0	12	10
D-E	-32.2721	-33.727	-115.415	-181.414	71	13	3	6188	2	37	40
F-G	-37.622	-37.6985	-130.277	-205.5975	69	8	3	6408	2	37	44
F-H	-12.8273	-25.2769	-98.8217	-136.9259	47	3	6	5402	3	6	12
H-I	-33.8894	-43.3506	-125.118	-202.358	79	9	3	6647	3	39	43
H-J	0.0	0.0	-0.0664	-0.0664	9	0	0	58	0	5	3
I-J	-16.2324	-68.3747	-77.3277	-161.9347	69	12	3	5352	3	32	37

Interface residues

• A-B: GLN145A, GLN145B, GLU144A, GLU144B, GLY181A, GLY181B, HIS184A, HIS184B, ILE142A, ILE142B, ILE171A, ILE171B, ILE174A, ILE174B, ILE187A, ILE187B, LEU147A, LEU147B, LEU185A, LEU185B, LEU188A, LEU188B, LYS183A, LYS183B, LYS186A, LYS186B, LYS189A, LYS189B, PRO169A, PRO169B, SER141A, SER141B, SER146A, SER146B, SER173A, SER173B, SER175A, SER175B, TYR176A, TYR177A, TYR177B, TYR182A, TYR182B, VAL143A, VAL143B, VAL148A, VAL148B, VAL172A, VAL172B
• A-D: ALA233A, ARG194D, ARG221A, ARG229A, ARG76A, ASN225A, ASP210A, ASP216A, ASP216D, ASP230A, CYS156D, GLN214A, GLU127D, GLU154D, GLU163D, GLU167D, GLU226A, GLU238A, GLU241A, GLY105D, GLY107D, GLY155D, GLY161D, GLY164D, GLY190D, HIS192D, HIS235A, HIS242A, HIS243A, ILE106D, ILE153D, ILE162D, ILE171D, ILE187D, ILE191D, ILE195D, ILE209A, ILE228A, LEU147D, LEU150D, LEU152D, LEU157D, LEU188D, LEU207A, LEU224A, LEU227A, LEU240A, LYS104D, LYS149D, LYS151D, LYS165D, LYS189D, LYS211A, LYS217A, LYS218A, LYS219A, LYS219D, LYS223A, LYS223D, LYS232A, PHE159A, PHE208D, PRO160D, PRO222A, PRO239A, PRO71A, PRO73A, SER103D, SER146D, SER170D, SER193D, SER236A, THR206A, THR213A, TYR126D, TYR231A, TYR70A, VAL148D, VAL166D, VAL215A, VAL215D, VAL220A
• A-E: ARG129E, ARG168A, ARG78A, ASN204A, GLN145A, GLU102E, GLU127E, GLU131E, GLU144A, GLU167A, ILE142A, LEU125E, LEU147A, LYS104E, LYS128E, LYS130E, LYS149A, LYS211A, PRO169A, SER146A, THR206A, TYR126E, VAL143A, VAL148A
• A-H: ARG91H, ASN180H, ASP86A, ASP87A, ASP87H, TYR182A, TYR182H
• B-C: ALA124C, ALA233B, ARG194C, ARG221B, ARG229B, ARG76B, ASN225B, ASP210B, ASP216B, ASP230B, CYS156C, GLN145C, GLN214B, GLU102C, GLU127C, GLU154C, GLU163C, GLU167C, GLU226B, GLU237B, GLU238B, GLU241B, GLY105C, GLY107C, GLY155C, GLY161C, GLY164C, GLY190C, HIS192C, HIS198C, HIS242B, HIS243B, ILE106C, ILE153C, ILE162C, ILE171C, ILE187C, ILE191C, ILE195C, ILE209B, ILE228B, LEU125C, LEU147C, LEU150C, LEU152C, LEU157C, LEU224B, LEU227B, LEU240B, LYS104C, LYS149C, LYS151C, LYS165C, LYS189C, LYS217B, LYS218B, LYS219B, LYS219C, LYS223B, LYS223C, LYS232B, PHE159B, PHE159C, PHE208C, PRO160C, PRO169C, PRO222B, PRO239B, PRO71B, SER103C, SER146C, SER170C, SER193C, SER236B, TYR101C, TYR126C, TYR231B, TYR70B, VAL148C, VAL166C, VAL215B, VAL220B
• B-E: ARG129E, ARG78B, ASN139B, ASP87E, GLU131E, GLU132E, GLU81B, LYS130E, LYS183B, LYS90E, SER141B, THR83B, TYR177B
• D-E: ALA233D, ARG194E, ARG221D, ARG229D, ARG76D, ASN225D, ASP210D, ASP216D, ASP216E, ASP230D, CYS156E, GLN214D, GLU127E, GLU154E, GLU163E, GLU167E, GLU226D, GLU237D, GLU238D, GLY105E, GLY155E, GLY161E, GLY164E, GLY190E, HIS192E, HIS235D, ILE106E, ILE153E, ILE162E, ILE171E, ILE191E, ILE195E, ILE209D, ILE228D, LEU147E, LEU150E, LEU152E, LEU157E, LEU224D, LEU227D, LYS104E, LYS149E, LYS151E, LYS165E, LYS189E, LYS217D, LYS218D, LYS219D, LYS219E, LYS223D, LYS223E, LYS232D, PHE159D, PHE159E, PHE208E, PRO160E, PRO222D, PRO71D, SER103E, SER146E, SER170E, SER193E, SER236D, TYR126E, TYR231D, TYR70D, VAL148E, VAL166E, VAL215D, VAL220D, VAL220E
• F-G: ALA124G, ALA233F, ARG194G, ARG221F, ARG229F, ARG76F, ASN225F, ASP210F, ASP216F, ASP230F, CYS156G, GLN214F, GLU127G, GLU154G, GLU163G, GLU167G, GLU226F, GLU237F, GLY105G, GLY107G, GLY155G, GLY161G, GLY164G, GLY190G, HIS192G, HIS198G, ILE106G, ILE153G, ILE162G, ILE171G, ILE191G, ILE195G, ILE209F, ILE228F, LEU125G, LEU150G, LEU152G, LEU157G, LEU224F, LEU227F, LYS104G, LYS149G, LYS151G, LYS165G, LYS189G, LYS217F, LYS218F, LYS219F, LYS219G, LYS223F, LYS223G, LYS232F, PHE159F, PHE159G, PHE208G, PRO160G, PRO222F, PRO71F, SER103G, SER170G, SER193G, SER236F, TYR126G, TYR231F, TYR70F, VAL148G, VAL166G, VAL215F, VAL220F
• F-H: GLN145F, GLN145H, GLU144F, GLU144H, GLY181H, HIS184F, HIS184H, ILE142F, ILE142H, ILE171F, ILE171H, ILE174F, ILE174H, ILE187F, ILE187H, LEU147F, LEU147H, LEU185F, LEU185H, LEU188F, LEU188H, LYS183F, LYS183H, LYS186F, LYS186H, LYS189F, LYS189H, PRO169F, PRO169H, SER141F, SER141H, SER146F, SER146H, SER173F, SER173H, SER175F, SER175H, TYR177F, TYR177H, TYR182F, TYR182H, VAL143F, VAL143H, VAL148F, VAL148H, VAL172F, VAL172H
• H-I: ALA124I, ALA233H, ARG194I, ARG221H, ARG229H, ARG76H, ASN225H, ASP210H, ASP216H, ASP216I, ASP230H, ASP72H, CYS156I, GLN214H, GLU127I, GLU154I, GLU163I, GLU167I, GLU226H, GLU237H, GLU238H, GLY105I, GLY107I, GLY155I, GLY161I, GLY164I, GLY190I, HIS192I, HIS235H, ILE106I, ILE153I, ILE162I, ILE171I, ILE191I, ILE195I, ILE209H, ILE228H, LEU125I, LEU147I, LEU150I, LEU152I, LEU157I, LEU207H, LEU224H, LEU227H, LYS104I, LYS149I, LYS151I, LYS165I, LYS189I, LYS217H, LYS218H, LYS219H, LYS219I, LYS223H, LYS223I, LYS232H, PHE159H, PHE159I, PHE208I, PRO160I, PRO222H, PRO71H, PRO73H, SER103I, SER146I, SER170I, SER193I, SER236H, THR213H, TYR101I, TYR126I, TYR231H, TYR70H, VAL148I, VAL166I, VAL215H, VAL215I, VAL220H
• H-J: ARG78H, ASN204H, GLN145H, GLU127J, LEU147H, LYS104J, LYS128J, LYS130J, LYS149H
• I-J: ALA233I, ARG194J, ARG221I, ARG229I, ARG76I, ASN225I, ASP210I, ASP216I, ASP216J, ASP230I, CYS156J, GLN214I, GLU127J, GLU154J, GLU163J, GLU167J, GLU226I, GLY105J, GLY155J, GLY161J, GLY164J, GLY190J, HIS192J, HIS235I, ILE106J, ILE153J, ILE162J, ILE191J, ILE195J, ILE209I, ILE228I, LEU150J, LEU152J, LEU157J, LEU207I, LEU224I, LEU227I, LYS104J, LYS149J, LYS151J, LYS165J, LYS189J, LYS217I, LYS218I, LYS219I, LYS219J, LYS223I, LYS223J, LYS232I, PHE159I, PHE159J, PHE208J, PRO160J, PRO222I, PRO222J, PRO71I, SER103J, SER170J, SER193J, SER236I, TYR126J, TYR231I, TYR70I, VAL148J, VAL166J, VAL215I, VAL215J, VAL220I, VAL220J