FMO DATABASE

FMODB ID: X6JZX

Calculation Name: 3EO6-A-Xray13

Preferred Name:

Target Type:

Ligand Name: 2-amino-2-hydroxymethyl-propane-1,3-diol

ligand 3-letter code: TRS

PDB ID: 3EO6

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2017-11-22

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	106
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-746749.434361
FMO2-HF: Nuclear repulsion	705899.463884
FMO2-HF: Total energy	-40849.970477
FMO2-MP2: Total energy	-40966.676215

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-103.061	-101.327	0.008	-1.022	-0.72	-0.005

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.823 / q_NPA : 0.897

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2	ALA	0	0.028	0.019	3.402	-11.308	-9.574	0.008	-1.022	-0.720	-0.005
4	A	3	PRO	0	0.020	-0.020	6.114	1.262	1.262	0.000	0.000	0.000	0.000
5	A	4	ASP	-1	-0.903	-0.962	8.855	-27.667	-27.667	0.000	0.000	0.000	0.000
6	A	5	GLN	0	0.012	0.036	6.536	-4.943	-4.943	0.000	0.000	0.000	0.000
7	A	6	GLN	0	-0.050	-0.028	5.952	-5.581	-5.581	0.000	0.000	0.000	0.000
8	A	7	VAL	0	0.021	0.008	9.854	1.646	1.646	0.000	0.000	0.000	0.000
9	A	8	PRO	0	-0.050	-0.021	12.407	-0.529	-0.529	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.002	-0.004	13.351	1.442	1.442	0.000	0.000	0.000	0.000
11	A	10	THR	0	0.015	0.018	15.099	-0.558	-0.558	0.000	0.000	0.000	0.000
12	A	11	ALA	0	-0.025	-0.015	17.231	0.105	0.105	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.025	0.016	13.266	0.007	0.007	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.006	0.007	17.921	0.479	0.479	0.000	0.000	0.000	0.000
15	A	14	LYS	1	0.956	0.960	19.867	13.067	13.067	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.023	-0.013	21.176	-0.394	-0.394	0.000	0.000	0.000	0.000
17	A	16	SER	0	-0.009	-0.006	20.764	-0.094	-0.094	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.917	0.970	23.343	12.535	12.535	0.000	0.000	0.000	0.000
19	A	18	ILE	0	0.049	0.023	24.934	-0.365	-0.365	0.000	0.000	0.000	0.000
20	A	19	SER	0	-0.027	-0.009	27.180	0.485	0.485	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.023	0.004	29.116	-0.182	-0.182	0.000	0.000	0.000	0.000
22	A	21	ASP	-1	-0.913	-0.957	30.813	-9.562	-9.562	0.000	0.000	0.000	0.000
23	A	22	GLY	0	-0.007	-0.002	28.001	-0.076	-0.076	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.905	0.971	26.370	10.068	10.068	0.000	0.000	0.000	0.000
25	A	24	ARG	1	0.986	0.987	25.112	10.594	10.594	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.049	-0.022	21.384	0.203	0.203	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.893	-0.933	22.474	-12.147	-12.147	0.000	0.000	0.000	0.000
28	A	27	ARG	1	0.877	0.942	17.303	17.020	17.020	0.000	0.000	0.000	0.000
29	A	28	SER	0	0.011	0.005	21.611	-0.080	-0.080	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.020	-0.005	17.551	-0.601	-0.601	0.000	0.000	0.000	0.000
31	A	30	ILE	0	0.000	0.011	19.406	0.724	0.724	0.000	0.000	0.000	0.000
32	A	31	LEU	0	0.038	0.015	16.981	-1.276	-1.276	0.000	0.000	0.000	0.000
33	A	32	ALA	0	-0.004	-0.013	16.205	0.573	0.573	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.855	-0.896	18.134	-13.758	-13.758	0.000	0.000	0.000	0.000
35	A	34	GLY	0	-0.027	-0.014	21.275	0.708	0.708	0.000	0.000	0.000	0.000
36	A	35	SER	0	-0.033	-0.029	22.601	0.364	0.364	0.000	0.000	0.000	0.000
37	A	36	MET	0	-0.036	-0.031	22.463	-0.593	-0.593	0.000	0.000	0.000	0.000
38	A	37	HIS	0	0.032	0.011	21.604	0.352	0.352	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.013	-0.017	22.899	-0.361	-0.361	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.030	-0.012	15.620	-0.073	-0.073	0.000	0.000	0.000	0.000
41	A	40	THR	0	-0.019	-0.027	20.266	0.254	0.254	0.000	0.000	0.000	0.000
42	A	41	LEU	0	0.008	0.027	18.060	-0.416	-0.416	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.065	-0.034	20.859	0.655	0.655	0.000	0.000	0.000	0.000
44	A	43	HIS	0	0.040	0.012	22.112	-0.064	-0.064	0.000	0.000	0.000	0.000
45	A	44	PRO	0	0.046	0.022	23.540	0.404	0.404	0.000	0.000	0.000	0.000
46	A	45	GLY	0	-0.032	-0.009	26.642	0.238	0.238	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.025	0.013	30.263	-0.125	-0.125	0.000	0.000	0.000	0.000
48	A	47	TYR	0	-0.061	-0.037	27.950	0.354	0.354	0.000	0.000	0.000	0.000
49	A	48	THR	0	-0.013	-0.009	33.154	0.034	0.034	0.000	0.000	0.000	0.000
50	A	49	LEU	0	-0.072	-0.034	30.188	-0.042	-0.042	0.000	0.000	0.000	0.000
51	A	50	SER	0	-0.011	-0.010	34.512	0.264	0.264	0.000	0.000	0.000	0.000
52	A	51	SER	0	0.070	0.042	33.780	-0.059	-0.059	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.906	-0.954	35.946	-7.931	-7.931	0.000	0.000	0.000	0.000
54	A	53	VAL	0	-0.042	-0.022	33.977	0.280	0.280	0.000	0.000	0.000	0.000
55	A	54	ALA	0	-0.043	-0.025	34.750	-0.136	-0.136	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.870	-0.935	29.606	-10.594	-10.594	0.000	0.000	0.000	0.000
57	A	56	THR	0	-0.039	-0.032	26.151	0.147	0.147	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.005	0.004	25.159	-0.373	-0.373	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.960	0.977	16.736	17.254	17.254	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.017	0.006	20.859	-0.611	-0.611	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.093	-0.054	15.703	-0.497	-0.497	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.008	-0.012	15.501	-1.056	-1.056	0.000	0.000	0.000	0.000
63	A	62	GLY	0	0.058	0.042	17.633	0.593	0.593	0.000	0.000	0.000	0.000
64	A	63	MET	0	-0.036	-0.010	20.344	0.108	0.108	0.000	0.000	0.000	0.000
65	A	64	ALA	0	0.021	-0.001	24.040	0.210	0.210	0.000	0.000	0.000	0.000
66	A	65	TYR	0	0.016	0.012	27.158	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	66	TYR	0	0.027	0.002	30.688	0.080	0.080	0.000	0.000	0.000	0.000
68	A	67	HIS	0	-0.042	-0.028	32.214	0.071	0.071	0.000	0.000	0.000	0.000
69	A	68	ALA	0	0.037	0.017	35.941	0.002	0.002	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.851	-0.929	37.821	-7.392	-7.392	0.000	0.000	0.000	0.000
71	A	70	GLY	0	-0.030	-0.012	40.854	0.119	0.119	0.000	0.000	0.000	0.000
72	A	71	ALA	0	-0.032	-0.006	39.818	0.146	0.146	0.000	0.000	0.000	0.000
73	A	72	ASN	0	-0.054	-0.045	41.923	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.874	-0.920	38.494	-8.341	-8.341	0.000	0.000	0.000	0.000
75	A	74	VAL	0	-0.060	-0.030	34.482	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	75	GLN	0	-0.011	0.001	31.432	0.320	0.320	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.893	-0.948	28.566	-10.907	-10.907	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.055	-0.022	26.105	0.016	0.016	0.000	0.000	0.000	0.000
79	A	78	HIS	0	-0.001	-0.039	22.860	-0.670	-0.670	0.000	0.000	0.000	0.000
80	A	79	ALA	0	-0.021	-0.012	18.015	-0.086	-0.086	0.000	0.000	0.000	0.000
81	A	80	GLY	0	-0.045	-0.026	20.099	0.053	0.053	0.000	0.000	0.000	0.000
82	A	81	ASP	-1	-0.821	-0.869	20.974	-12.393	-12.393	0.000	0.000	0.000	0.000
83	A	82	SER	0	-0.047	-0.052	23.859	-0.440	-0.440	0.000	0.000	0.000	0.000
84	A	83	MET	0	-0.059	-0.017	25.987	0.331	0.331	0.000	0.000	0.000	0.000
85	A	84	VAL	0	0.001	0.004	29.322	-0.204	-0.204	0.000	0.000	0.000	0.000
86	A	85	ILE	0	-0.004	0.005	29.624	0.219	0.219	0.000	0.000	0.000	0.000
87	A	86	PRO	0	-0.049	-0.038	33.275	0.054	0.054	0.000	0.000	0.000	0.000
88	A	87	ALA	0	0.063	0.040	36.778	-0.089	-0.089	0.000	0.000	0.000	0.000
89	A	88	ASN	0	-0.096	-0.059	38.175	0.133	0.133	0.000	0.000	0.000	0.000
90	A	89	GLN	0	0.020	0.028	36.127	0.308	0.308	0.000	0.000	0.000	0.000
91	A	90	SER	0	-0.034	-0.041	38.133	-0.296	-0.296	0.000	0.000	0.000	0.000
92	A	91	TYR	0	-0.016	0.016	30.607	0.138	0.138	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.924	0.947	34.385	8.276	8.276	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.007	0.006	27.552	-0.126	-0.126	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.952	-0.981	30.909	-9.574	-9.574	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.054	-0.016	24.661	-0.185	-0.185	0.000	0.000	0.000	0.000
97	A	96	MET	0	0.011	0.009	26.480	0.299	0.299	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.932	-0.975	21.403	-13.990	-13.990	0.000	0.000	0.000	0.000
99	A	98	PRO	0	-0.054	-0.037	19.472	0.114	0.114	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.016	0.026	20.048	-0.641	-0.641	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.907	-0.946	16.519	-18.700	-18.700	0.000	0.000	0.000	0.000
102	A	101	TYR	0	-0.018	-0.031	19.003	0.131	0.131	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.026	-0.009	17.978	-0.226	-0.226	0.000	0.000	0.000	0.000
104	A	103	LEU	0	0.051	0.022	21.845	0.245	0.245	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.042	-0.038	25.295	-0.204	-0.204	0.000	0.000	0.000	0.000
106	A	105	SER	-1	-0.879	-0.895	27.046	-9.954	-9.954	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)