3TOZ

2.2 angstrom crystal structure of shikimate 5-dehydrogenase from listeria monocytogenes in complex with nad.

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 135
  • Norm. En. per Res.: -4.2128
• Hub Node: A(5)

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	-49.1266	-45.4626	-426.739	-521.3282	133	18	14	17984	2	33	37
A-C	-6.5549	-19.467	-20.5593	-46.5812	24	3	0	1275	2	17	14
A-D	-3.8778	-21.9736	-11.3391	-37.1905	24	0	0	605	2	17	22
A-E	-32.9037	-42.5764	-115.142	-190.6222	78	8	0	5425	3	47	50
A-G	0.0	0.0	-11.9488	-11.9488	21	0	0	676	0	16	13
B-C	0.0	4.9889	-9.8133	-4.8244	26	0	0	715	0	20	14
C-D	-59.1857	-45.2444	-426.419	-530.8491	127	23	14	17665	2	30	38
C-G	0.0	0.0	-0.0019	-0.0019	3	0	0	2	0	1	1
D-G	-16.2451	-12.4558	-67.6793	-96.3801	77	6	0	3764	1	41	45
E-F	-50.486	-26.6633	-414.631	-491.7803	128	20	14	17451	2	30	37
E-G	-15.7559	-4.8541	-11.9212	-32.5312	25	1	0	723	0	15	15
E-H	0.0	0.0	-0.5871	-0.5871	8	0	0	103	0	0	0
F-G	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	4	1
F-H	-6.038	-16.5042	-38.3395	-60.8817	30	3	0	1910	1	8	10
G-H	-75.4468	-67.9515	-425.328	-568.7263	135	22	14	18271	4	34	39

Interface residues

• A-B: ALA35A, ALA35B, ALA37A, ALA37B, ALA47A, ALA47B, ALA64A, ALA64B, ARG24A, ARG24B, ARG63A, ARG63B, ARG68A, ARG68B, ARG8A, ARG8B, ASN33A, ASN33B, ASN3A, ASN3B, ASN66A, ASN66B, ASP284A, ASP42A, ASP42B, ASP57A, ASP57B, GLN60A, GLN60B, GLU14A, GLU14B, GLU288A, GLU288B, GLU34A, GLU34B, GLU49A, GLU49B, GLU54A, GLU54B, GLU7A, GLU7B, GLY11A, GLY11B, GLY17A, GLY17B, GLY51A, GLY51B, GLY61A, GLY61B, HIS12A, HIS12B, HIS25A, HIS25B, HIS32A, HIS32B, ILE16A, ILE16B, ILE19A, ILE19B, ILE23A, ILE23B, ILE286A, ILE286B, ILE289A, ILE289B, ILE5A, ILE5B, ILE9A, ILE9B, LEU15A, LEU15B, LEU18A, LEU18B, LEU27A, LEU27B, LEU290A, LEU290B, LEU46A, LEU46B, LEU55A, LEU55B, LEU67A, LEU67B, LYS38A, LYS38B, LYS4A, LYS4B, LYS53A, LYS53B, LYS56A, LYS56B, MET31A, MET31B, MET65A, MET65B, PHE291A, PHE291B, PHE36A, PHE36B, PHE48A, PHE48B, PHE62A, PHE62B, PRO29A, PRO29B, SER26A, SER26B, SER28A, SER28B, THR10A, THR10B, THR13A, THR13B, THR2A, THR2B, THR30A, THR30B, THR6A, THR6B, TYR285A, TYR285B, TYR43A, TYR43B, TYR45A, TYR45B, VAL44A, VAL44B, VAL50A, VAL50B, VAL58A, VAL58B, VAL59A, VAL59B
• A-C: ARG63C, ASP103C, ASP104C, ASP52A, ASP57A, ASP85C, GLN60C, GLU54A, GLY105C, HIS81C, ILE80C, LEU107C, LEU84C, LYS53A, LYS56A, LYS56C, LYS82A, LYS82C, LYS86C, TYR83A, TYR83C, VAL106C, VAL58A, VAL59C
• A-D: ALA168A, ARG162A, ASN169A, ASN79A, ASN79D, ASP164A, ASP165A, ASP52D, GLU171A, HIS81A, HIS81D, LYS163A, LYS172A, LYS172D, LYS53D, LYS56D, LYS82A, LYS82D, PHE166A, PRO75D, THR78A, THR78D, TYR167A, TYR83D
• A-E: ALA149A, ALA150A, ALA226E, ALA270A, ALA90A, ARG119A, ARG162E, ARG246E, ARG68A, ASN102A, ASN161E, ASP103A, ASP104A, ASP152A, ASP164E, ASP165E, ASP189E, ASP227E, ASP85A, GLN148A, GLN254E, GLU191E, GLU218E, GLU220E, GLU249E, GLU253E, GLU274A, GLU280A, GLY105A, GLY109A, GLY130A, GLY153A, GLY219E, HIS110A, HIS193E, HIS25E, HIS278A, ILE129A, ILE190E, ILE250E, ILE275A, LEU107A, LEU151A, LEU222E, LEU223E, LEU39A, LEU41A, LEU87A, LYS122A, LYS155A, LYS163E, LYS215E, LYS271A, LYS279A, LYS86A, MET118A, MET214E, MET228E, MET281A, PHE166E, PHE217E, PHE273A, PRO216E, PRO224E, PRO242E, PRO89A, SER225E, SER88A, THR108A, THR112A, THR115A, THR221E, THR277A, TRP276A, TYR43A, VAL101A, VAL106A, VAL212E
• A-G: ALA124G, ASN178A, ASP127G, ASP284G, GLN257G, GLU123G, GLU175A, GLU232G, GLU92A, GLY125G, HIS126G, ILE234G, LEU121G, LEU93A, LYS122G, LYS176A, LYS180A, LYS184A, LYS86A, PRO231G, SER179A
• B-C: ALA64B, ARG63B, ASN178C, ASP85B, ASP85C, GLN60B, GLU175C, GLU92B, GLU92C, HIS81B, LEU84B, LEU87B, LEU87C, LEU93C, LYS172C, LYS176C, LYS180B, LYS180C, LYS184C, LYS56B, LYS82B, LYS86B, LYS86C, PRO89C, SER179C, VAL106B
• C-D: ALA35C, ALA35D, ALA37C, ALA37D, ALA47C, ALA47D, ALA64C, ALA64D, ARG24C, ARG24D, ARG63C, ARG63D, ARG68C, ARG68D, ARG8C, ARG8D, ASN33C, ASN33D, ASN3D, ASN66C, ASN66D, ASP42C, ASP42D, ASP57C, ASP57D, GLN60C, GLN60D, GLU14C, GLU14D, GLU288C, GLU288D, GLU34C, GLU34D, GLU49C, GLU49D, GLU54C, GLU54D, GLU7C, GLU7D, GLY11C, GLY11D, GLY17C, GLY17D, GLY51C, GLY51D, GLY61C, GLY61D, HIS12C, HIS12D, HIS25C, HIS25D, HIS32C, HIS32D, ILE16C, ILE16D, ILE19C, ILE19D, ILE23C, ILE23D, ILE286C, ILE286D, ILE289C, ILE289D, ILE5C, ILE5D, ILE9C, ILE9D, LEU15C, LEU15D, LEU18C, LEU18D, LEU27C, LEU27D, LEU290C, LEU290D, LEU46C, LEU46D, LEU55C, LEU55D, LEU67C, LEU67D, LYS38C, LYS38D, LYS4D, LYS53C, LYS53D, LYS56C, LYS56D, MET31C, MET31D, MET65C, MET65D, PHE291C, PHE36C, PHE36D, PHE48C, PHE48D, PHE62C, PHE62D, PRO29C, PRO29D, SER26C, SER26D, SER28C, SER28D, THR10C, THR10D, THR13C, THR13D, THR30C, THR30D, THR6C, THR6D, TYR285C, TYR285D, TYR43C, TYR43D, TYR45C, TYR45D, VAL44C, VAL44D, VAL50C, VAL50D, VAL58C, VAL58D, VAL59C, VAL59D
• C-G: ASP182G, HIS12C, LYS155G
• D-G: ALA149G, ALA150G, ALA226D, ALA90G, ARG119G, ARG162D, ARG197D, ARG246D, ARG68G, ASN102G, ASP103G, ASP104G, ASP152G, ASP164D, ASP182G, ASP189D, ASP192D, ASP227D, ASP85G, GLN148G, GLN254D, GLU191D, GLU218D, GLU220D, GLU249D, GLU253D, GLU274G, GLU280G, GLY105G, GLY109G, GLY130G, GLY153G, GLY213D, GLY219D, HIS110G, HIS25D, HIS278G, ILE129G, ILE147G, ILE190D, ILE250D, ILE275G, LEU107G, LEU151G, LEU222D, LEU223D, LEU41G, LEU87G, LYS155G, LYS163D, LYS180G, LYS215D, LYS241D, LYS271G, LYS279G, LYS86G, MET214D, MET228D, PHE217D, PRO216D, PRO224D, PRO22D, PRO242D, PRO89G, SER225D, SER88G, THR108G, THR115G, THR181G, THR221D, THR277G, TRP276G, TYR43G, VAL101G, VAL106G, VAL154G, VAL212D
• E-F: ALA35E, ALA35F, ALA37E, ALA37F, ALA47E, ALA47F, ALA64E, ALA64F, ARG24E, ARG24F, ARG63E, ARG63F, ARG68E, ARG68F, ARG8E, ARG8F, ASN33E, ASN33F, ASN3E, ASN66E, ASN66F, ASP42E, ASP42F, ASP57E, ASP57F, GLN60E, GLN60F, GLU14E, GLU14F, GLU288E, GLU288F, GLU34E, GLU34F, GLU49E, GLU49F, GLU54E, GLU54F, GLU7E, GLU7F, GLY11E, GLY11F, GLY17E, GLY17F, GLY51E, GLY51F, GLY61E, GLY61F, HIS12E, HIS12F, HIS25E, HIS25F, HIS32E, HIS32F, ILE16E, ILE16F, ILE19E, ILE19F, ILE23E, ILE23F, ILE286F, ILE289E, ILE289F, ILE5E, ILE5F, ILE9E, ILE9F, LEU15E, LEU15F, LEU18E, LEU18F, LEU27E, LEU27F, LEU290E, LEU290F, LEU46E, LEU46F, LEU55E, LEU55F, LEU67E, LEU67F, LYS287F, LYS38E, LYS38F, LYS4E, LYS53E, LYS53F, LYS56E, LYS56F, MET31E, MET31F, MET65E, MET65F, PHE291E, PHE291F, PHE36E, PHE36F, PHE48E, PHE48F, PHE62E, PHE62F, PRO29E, PRO29F, SER26E, SER26F, SER28E, SER28F, THR10E, THR10F, THR13E, THR13F, THR30E, THR30F, THR6E, THR6F, TYR285E, TYR285F, TYR43E, TYR43F, TYR45E, TYR45F, VAL44E, VAL44F, VAL50E, VAL50F, VAL58E, VAL58F, VAL59E, VAL59F
• E-G: ASN260E, CYS256G, GLN254G, GLU249E, GLU249G, GLU252E, GLU252G, GLU253G, GLU288E, GLY255G, HIS2E, ILE250G, ILE289E, LEU262E, LEU290E, LYS244E, LYS244G, LYS287E, MET1G, PHE291E, PRO231G, PRO242E, PRO242G, THR243E, THR243G
• E-H: ASN3E, GLU34E, GLY40H, LEU27E, LEU290E, LEU39H, MET1H, THR30E
• F-G: ILE5F, THR243G
• F-H: ALA37F, ARG8F, ARG8H, ASN3H, ASP284F, ASP42F, GLU288F, GLU7F, GLY11F, GLY40F, HIS12F, ILE5F, ILE5H, ILE9F, LEU39F, LEU39H, LEU41F, LYS38F, LYS38H, LYS4H, MET1H, PHE36F, THR10F, THR13F, THR2H, THR6F, THR6H, TYR285F, TYR285H, TYR43F
• G-H: ALA35G, ALA35H, ALA37G, ALA37H, ALA47G, ALA47H, ALA64G, ALA64H, ARG24G, ARG24H, ARG63G, ARG63H, ARG68G, ARG68H, ARG8G, ARG8H, ASN33G, ASN33H, ASN3G, ASN3H, ASN66G, ASN66H, ASP284G, ASP42G, ASP42H, ASP57G, ASP57H, GLN60G, GLN60H, GLU14G, GLU14H, GLU288G, GLU288H, GLU34G, GLU34H, GLU49G, GLU49H, GLU54G, GLU54H, GLU7G, GLU7H, GLY11G, GLY11H, GLY17G, GLY17H, GLY51G, GLY51H, GLY61G, GLY61H, HIS12G, HIS12H, HIS25G, HIS25H, HIS32G, HIS32H, ILE16G, ILE16H, ILE19G, ILE19H, ILE23G, ILE23H, ILE286G, ILE289G, ILE289H, ILE5G, ILE5H, ILE9G, ILE9H, LEU15G, LEU15H, LEU18G, LEU18H, LEU27G, LEU27H, LEU290G, LEU290H, LEU46G, LEU46H, LEU55G, LEU55H, LEU67G, LEU67H, LYS287G, LYS287H, LYS38G, LYS38H, LYS4G, LYS4H, LYS53G, LYS53H, LYS56G, LYS56H, MET1H, MET31G, MET31H, MET65G, MET65H, PHE291G, PHE291H, PHE36G, PHE36H, PHE48G, PHE48H, PHE62G, PHE62H, PRO29G, PRO29H, SER26G, SER26H, SER28G, SER28H, THR10G, THR10H, THR13G, THR13H, THR2G, THR2H, THR30G, THR30H, THR6G, THR6H, TYR285G, TYR285H, TYR43G, TYR43H, TYR45G, TYR45H, VAL44G, VAL44H, VAL50G, VAL50H, VAL58G, VAL58H, VAL59G, VAL59H