3G17

structure of putative 2-dehydropantoate 2-reductase from staphylococcus aureus

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 73
  • Norm. En. per Res.: -2.8882
• 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	-23.9796	-19.3819	-200.423	-243.7845	99	2	0	8449	2	26	24
A-E	0.0	-14.6111	-255.931	-270.5421	102	6	7	10936	0	20	25
A-G	-5.0014	-8.1599	-86.4795	-99.6408	57	1	1	3669	0	27	20
A-H	0.0	0.0	-0.0071	-0.0071	2	0	0	6	0	3	3
B-F	0.0	-9.9696	-223.985	-233.9546	100	6	7	10217	0	20	24
B-G	0.0	0.0	-0.0081	-0.0081	3	0	0	10	0	3	3
B-H	0.0	-14.2311	-83.5326	-97.7637	50	1	1	3498	3	25	21
C-F	-8.4147	-0.1598	-77.7711	-86.3456	52	4	1	3574	0	24	19
C-G	0.0	0.691	-34.8098	-34.1188	30	0	0	1551	0	9	9
C-H	0.0	-9.2467	-237.0	-246.2467	102	13	7	10722	0	20	25
D-E	0.0	-6.706	-81.2042	-87.9102	49	0	1	3534	0	25	20
D-G	0.0	-13.4142	-249.981	-263.3952	103	7	7	10774	0	23	31
D-H	0.0	-19.3806	-39.7217	-59.1024	31	0	0	1770	1	10	10
G-H	-3.5899	-23.2039	-184.048	-210.8418	73	7	0	6402	5	33	49

Interface residues

• A-B: ALA46A, ALA46B, ALA48A, ALA48B, ARG130A, ARG130B, ARG143A, ARG143B, ARG146A, ARG146B, ASP131A, ASP131B, ASP147A, ASP147B, ASP151A, ASP151B, ASP155A, ASP155B, ASP234A, ASP234B, ASP50A, ASP50B, GLN133A, GLN133B, GLN150A, GLN150B, GLN153A, GLN153B, GLN22A, GLN22B, GLN230A, GLN230B, GLN23A, GLN23B, GLN49A, GLN49B, GLU20A, GLU20B, GLU235A, GLU235B, GLY231A, GLY231B, HIS128A, HIS128B, HIS45A, HIS45B, ILE154A, ILE154B, ILE156A, ILE156B, ILE228A, ILE228B, LEU134A, LEU134B, LEU148A, LEU148B, LEU158A, LEU158B, LEU21A, LEU21B, LEU25A, LEU25B, MET236A, MET236B, PHE129A, PHE129B, PRO233A, PRO233B, PRO26A, PRO26B, PRO44A, PRO44B, PRO47A, PRO47B, SER118B, SER152A, SER152B, SER24A, SER24B, THR227A, THR227B, THR42A, THR42B, TYR132A, TYR132B, TYR19A, TYR19B, TYR232A, TYR232B, TYR40A, TYR40B, TYR41A, TYR41B, VAL149A, VAL149B, VAL157A, VAL157B, VAL43A, VAL43B
• A-E: ALA181A, ALA181E, ALA188A, ALA188E, ALA282A, ALA282E, ARG184A, ARG184E, ARG196A, ARG196E, ARG208A, ARG264A, ARG264E, ARG281A, ARG281E, ASN177A, ASN177E, ASN192A, ASN192E, ASN286A, ASN286E, ASP205A, ASP205E, ASP269A, ASP269E, ASP274A, ASP274E, CYS199A, CYS199E, GLN185A, GLN185E, GLN201A, GLN201E, GLN284A, GLN284E, GLN285A, GLN285E, GLU194A, GLU194E, GLU253A, GLU253E, GLU287A, GLU287E, GLY175A, GLY175E, GLY183A, GLY183E, HIS191A, HIS191E, HIS289E, HIS290E, ILE179A, ILE179E, ILE189A, ILE189E, ILE195A, ILE195E, ILE197A, ILE197E, ILE244A, ILE244E, ILE276A, ILE276E, LEU182A, LEU182E, LEU198A, LEU198E, LEU202A, LEU202E, LEU273A, LEU273E, LEU280A, LEU280E, MET190A, MET190E, PHE279A, PHE279E, PRO193A, PRO193E, PRO271A, PRO271E, SER178A, SER178E, SER278A, SER278E, THR180A, THR180E, THR186A, THR186E, THR270A, THR270E, THR275A, THR275E, TYR241E, TYR260A, TYR260E, TYR272A, TYR272E, TYR277A, TYR277E, TYR283A, TYR283E
• A-G: ALA35A, ALA35G, ALA46G, ALA48A, ALA48G, ASN61A, ASP124A, ASP124G, ASP50A, ASP50G, ASP58A, GLN120G, GLN247G, GLN248G, GLN49G, GLU57A, GLY123G, GLY55A, HIS246G, HIS27A, HIS291G, HIS292G, HIS34A, HIS34G, HIS45G, ILE38A, ILE38G, ILE51A, ILE51G, LYS121G, LYS122G, LYS36A, LYS36G, LYS54A, PRO26A, PRO44G, PRO47A, PRO47G, THR127G, THR29A, THR37A, THR37G, THR39A, THR39G, THR60A, TYR40G, TYR41A, TYR41G, TYR56A, VAL125G, VAL126G, VAL43G, VAL52A, VAL52G, VAL53A, VAL53G, VAL59A
• A-H: HIS34H, PRO47A
• B-F: ALA181B, ALA181F, ALA188B, ALA188F, ALA282B, ALA282F, ARG184B, ARG184F, ARG196B, ARG196F, ARG264F, ARG281B, ARG281F, ASN177B, ASN177F, ASN192B, ASN192F, ASN286B, ASN286F, ASP205B, ASP205F, ASP269B, ASP269F, ASP274B, ASP274F, CYS199B, CYS199F, GLN185B, GLN185F, GLN201B, GLN201F, GLN247B, GLN284B, GLN284F, GLN285B, GLN285F, GLU194B, GLU194F, GLU253F, GLU287B, GLU287F, GLY175B, GLY175F, GLY183B, GLY183F, HIS191B, HIS191F, HIS289F, HIS290F, ILE179B, ILE179F, ILE189B, ILE189F, ILE195B, ILE195F, ILE197B, ILE197F, ILE244B, ILE244F, ILE276B, ILE276F, LEU182B, LEU182F, LEU198B, LEU198F, LEU202B, LEU202F, LEU273B, LEU273F, LEU280B, LEU280F, MET190B, MET190F, PHE279B, PHE279F, PRO193B, PRO193F, PRO271B, PRO271F, SER178B, SER178F, SER278B, SER278F, THR180B, THR180F, THR186B, THR186F, THR270B, THR270F, THR275B, THR275F, TYR241F, TYR260B, TYR260F, TYR272B, TYR272F, TYR277B, TYR277F, TYR283B, TYR283F
• B-G: ARG33G, HIS34G, PRO47B
• B-H: ALA35B, ALA35H, ALA46H, ALA48B, ALA48H, ASN61B, ASP124H, ASP50B, ASP50H, ASP58B, GLN248H, GLN49H, GLU57B, GLY123H, GLY55B, HIS246H, HIS27B, HIS292H, HIS34B, HIS34H, HIS45H, ILE38B, ILE38H, ILE51B, ILE51H, LYS121H, LYS122H, LYS36B, LYS36H, LYS54B, PRO26B, PRO44H, PRO47B, PRO47H, THR127H, THR29B, THR37B, THR37H, THR39H, THR60B, TYR40H, TYR41B, TYR41H, TYR56B, VAL125H, VAL126H, VAL52B, VAL52H, VAL53B, VAL59B
• C-F: ALA35C, ALA35F, ALA46F, ALA48F, ARG33C, ASN61C, ASP124C, ASP124F, ASP50C, ASP50F, ASP58C, GLN120F, GLN22C, GLN247F, GLN248F, GLN49F, GLU57C, GLY123F, GLY55C, HIS246F, HIS27C, HIS34C, HIS34F, HIS45F, ILE38C, ILE38F, ILE51C, ILE51F, LYS121F, LYS122F, LYS36C, LYS36F, LYS54C, PRO26C, PRO44F, PRO47F, THR127F, THR29C, THR37C, THR37F, THR39F, THR60C, TYR40F, TYR41F, TYR56C, VAL125F, VAL126F, VAL52C, VAL52F, VAL53C, VAL53F, VAL59C
• C-G: ALA188C, ALA86G, ARG196C, ASN192C, ASN61G, ASP234C, ASP89G, GLN185C, GLN230C, GLU194C, GLU235C, GLU88G, HIS191C, HIS81G, HIS87G, ILE189C, LEU82G, LEU85G, MET190C, PHE107G, PHE63G, PRO106G, PRO193C, PRO80G, THR186C, THR60G, THR62G, THR83G, TYR84G, VAL187C
• C-H: ALA181C, ALA181H, ALA188C, ALA188H, ALA282C, ALA282H, ARG184C, ARG184H, ARG196C, ARG196H, ARG264C, ARG264H, ARG281C, ARG281H, ASN177C, ASN177H, ASN192C, ASN192H, ASN286C, ASN286H, ASP205C, ASP205H, ASP269C, ASP269H, ASP274C, ASP274H, CYS199C, CYS199H, GLN185C, GLN185H, GLN201C, GLN201H, GLN247H, GLN284C, GLN284H, GLN285C, GLN285H, GLU194C, GLU194H, GLU253C, GLU287C, GLU287H, GLY175C, GLY175H, GLY183C, GLY183H, HIS191C, HIS191H, HIS289H, HIS290H, ILE176H, ILE179C, ILE179H, ILE189C, ILE189H, ILE195C, ILE195H, ILE197C, ILE197H, ILE244C, ILE244H, ILE276C, ILE276H, LEU182C, LEU182H, LEU198C, LEU198H, LEU202C, LEU202H, LEU273C, LEU273H, LEU280C, LEU280H, MET190C, MET190H, PHE279C, PHE279H, PRO193C, PRO193H, PRO271C, PRO271H, SER178C, SER178H, SER278C, SER278H, THR180C, THR180H, THR186C, THR186H, THR270C, THR270H, THR275C, THR275H, TYR241H, TYR260C, TYR260H, TYR272C, TYR272H, TYR277C, TYR277H, TYR283C, TYR283H
• D-E: ALA35D, ALA35E, ALA46E, ALA48D, ALA48E, ASN61D, ASP124D, ASP124E, ASP50D, ASP50E, ASP58D, GLN247E, GLN248E, GLN49E, GLU57D, GLY123E, GLY55D, HIS246E, HIS27D, HIS291E, HIS34D, HIS34E, HIS45E, ILE38D, ILE38E, ILE51D, LYS121E, LYS122E, LYS36D, LYS36E, LYS54D, PRO26D, PRO47E, THR127E, THR29D, THR37D, THR37E, THR39D, THR39E, THR60D, TYR40E, TYR41E, TYR56D, VAL125E, VAL126E, VAL52D, VAL52E, VAL53D, VAL59D
• D-G: ALA181D, ALA181G, ALA188D, ALA188G, ALA282D, ALA282G, ARG184D, ARG184G, ARG196D, ARG196G, ARG264D, ARG264G, ARG281D, ARG281G, ASN177D, ASN177G, ASN192D, ASN192G, ASN286D, ASN286G, ASP205D, ASP205G, ASP269D, ASP269G, ASP274D, ASP274G, CYS199D, CYS199G, GLN185D, GLN185G, GLN201D, GLN201G, GLN284D, GLN284G, GLN285D, GLN285G, GLU194D, GLU194G, GLU253D, GLU253G, GLU287D, GLU287G, GLY175D, GLY175G, GLY183D, GLY183G, HIS191D, HIS191G, HIS289D, HIS289G, HIS290D, HIS290G, ILE176D, ILE179D, ILE179G, ILE189D, ILE189G, ILE195D, ILE195G, ILE197D, ILE197G, ILE244D, ILE244G, ILE276D, ILE276G, LEU182D, LEU182G, LEU198D, LEU198G, LEU202D, LEU202G, LEU273D, LEU273G, LEU280D, LEU280G, MET190D, MET190G, PHE279D, PHE279G, PRO193D, PRO193G, PRO271D, PRO271G, SER178D, SER178G, SER278D, SER278G, THR180D, THR180G, THR186D, THR186G, THR270D, THR270G, THR275D, THR275G, TYR260D, TYR260G, TYR272D, TYR272G, TYR277D, TYR277G, TYR283D, TYR283G
• D-H: ALA188D, ALA86H, ARG196D, ASN192D, ASN61H, ASP234D, ASP89H, GLN185D, GLN230D, GLU194D, GLU235D, GLU88H, HIS191D, HIS87H, ILE189D, ILE195D, ILE197D, LEU82H, LEU85H, MET190D, PHE107H, PHE63H, PRO106H, PRO193D, PRO80H, THR186D, THR60H, THR62H, THR83H, TYR84H, VAL187D
• G-H: ALA282G, ALA282H, ALA77G, ALA77H, ARG261H, ARG281G, ARG281H, ARG33G, ARG33H, ASN286G, ASN286H, ASP58G, ASP58H, ASP76G, ASP76H, GLN101G, GLN284G, GLN284H, GLN285G, GLN285H, GLU253G, GLU287G, GLU287H, GLU57G, GLU57H, GLY288G, GLY288H, GLY55G, GLY55H, HIS104G, HIS104H, HIS289G, HIS289H, HIS290G, HIS290H, HIS291G, HIS291H, HIS292G, HIS292H, HIS34G, HIS34H, HIS81G, HIS81H, ILE105G, ILE105H, ILE31G, ILE31H, ILE79G, ILE79H, LEU82G, LEU82H, LEU85G, LEU85H, PHE107G, PHE107H, PRO106G, PRO106H, PRO80G, PRO80H, THR60G, THR60H, THR83G, THR83H, TYR283G, TYR283H, TYR56G, TYR56H, TYR84G, TYR84H, VAL59G, VAL59H, VAL78G, VAL78H