FMO DATABASE

FMODB ID: P8JJY

Calculation Name: 3RO3-A-Xray13

Preferred Name:

Target Type:

Ligand Name: glycerol

ligand 3-letter code: GOL

PDB ID: 3RO3

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VDU0

Base Structure: X-ray

Registration Date: 2018-02-14

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. 1.20181208

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	168
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1580732.830395
FMO2-HF: Nuclear repulsion	1515323.882025
FMO2-HF: Total energy	-65408.948369
FMO2-MP2: Total energy	-65596.36989

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:189:ACE)

Summations of interaction energy for fragment #1(A:189:ACE)

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.
2.175	3.136	-0.012	-0.357	-0.592	0

Interaction energy analysis for fragmet #1(A:189:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.014

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

Sort

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].
3	A	191	ARG	1	0.895	0.955	3.800	1.159	1.980	-0.012	-0.327	-0.481
4	A	192	ALA	0	0.059	0.031	6.736	0.322	0.322	0.000	0.000	0.000
5	A	193	ALA	0	-0.016	-0.012	5.188	0.270	0.270	0.000	0.000	0.000
6	A	194	GLN	0	0.041	0.026	3.791	0.060	0.200	0.000	-0.030	-0.111
7	A	195	GLY	0	0.064	0.043	7.734	0.111	0.111	0.000	0.000	0.000
8	A	196	ARG	1	0.914	0.944	8.763	0.600	0.600	0.000	0.000	0.000
9	A	197	ALA	0	-0.012	-0.008	9.273	0.052	0.052	0.000	0.000	0.000
10	A	198	PHE	0	0.031	0.010	10.213	0.044	0.044	0.000	0.000	0.000
11	A	199	GLY	0	0.030	0.019	13.362	0.011	0.011	0.000	0.000	0.000
12	A	200	ASN	0	-0.042	-0.030	13.577	0.005	0.005	0.000	0.000	0.000
13	A	201	LEU	0	0.009	0.007	13.137	0.012	0.012	0.000	0.000	0.000
14	A	202	GLY	0	0.026	0.016	16.538	0.005	0.005	0.000	0.000	0.000
15	A	203	ASN	0	0.018	-0.005	19.083	0.003	0.003	0.000	0.000	0.000
16	A	204	THR	0	-0.024	-0.010	19.127	0.002	0.002	0.000	0.000	0.000
17	A	205	HIS	0	0.031	0.010	18.545	-0.005	-0.005	0.000	0.000	0.000
18	A	206	TYR	0	0.001	-0.004	22.327	-0.002	-0.002	0.000	0.000	0.000
19	A	207	LEU	0	-0.025	-0.011	24.353	-0.001	-0.001	0.000	0.000	0.000
20	A	208	LEU	0	-0.051	-0.013	23.064	0.001	0.001	0.000	0.000	0.000
21	A	209	GLY	0	0.011	0.019	26.686	0.002	0.002	0.000	0.000	0.000
22	A	210	ASN	0	-0.046	-0.015	23.182	-0.003	-0.003	0.000	0.000	0.000
23	A	211	PHE	0	0.054	0.006	24.508	0.002	0.002	0.000	0.000	0.000
24	A	212	ARG	1	0.925	0.954	23.181	-0.074	-0.074	0.000	0.000	0.000
25	A	213	ASP	-1	-0.834	-0.916	20.773	0.082	0.082	0.000	0.000	0.000
26	A	214	ALA	0	-0.040	-0.019	20.271	0.002	0.002	0.000	0.000	0.000
27	A	215	VAL	0	0.045	0.028	20.840	-0.008	-0.008	0.000	0.000	0.000
28	A	216	ILE	0	0.001	0.011	17.568	-0.006	-0.006	0.000	0.000	0.000
29	A	217	ALA	0	-0.042	-0.021	16.299	-0.002	-0.002	0.000	0.000	0.000
30	A	218	HIS	0	0.039	0.000	16.469	-0.029	-0.029	0.000	0.000	0.000
31	A	219	GLU	-1	-0.920	-0.954	18.647	-0.019	-0.019	0.000	0.000	0.000
32	A	220	GLN	0	-0.023	-0.004	13.239	-0.030	-0.030	0.000	0.000	0.000
33	A	221	ARG	1	0.812	0.875	13.810	0.180	0.180	0.000	0.000	0.000
34	A	222	LEU	0	0.029	0.031	15.480	-0.040	-0.040	0.000	0.000	0.000
35	A	223	LEU	0	-0.018	-0.003	14.442	-0.018	-0.018	0.000	0.000	0.000
36	A	224	ILE	0	-0.003	-0.013	9.979	-0.037	-0.037	0.000	0.000	0.000
37	A	225	ALA	0	-0.030	-0.010	13.738	-0.048	-0.048	0.000	0.000	0.000
38	A	226	LYS	1	0.893	0.940	16.602	0.081	0.081	0.000	0.000	0.000
39	A	227	GLU	-1	-0.841	-0.900	12.101	-0.323	-0.323	0.000	0.000	0.000
40	A	228	PHE	0	-0.052	-0.037	9.880	-0.070	-0.070	0.000	0.000	0.000
41	A	229	GLY	0	-0.009	0.012	15.767	0.006	0.006	0.000	0.000	0.000
42	A	230	ASP	-1	-0.843	-0.901	16.933	-0.219	-0.219	0.000	0.000	0.000
43	A	231	LYS	1	0.918	0.916	19.118	0.133	0.133	0.000	0.000	0.000
44	A	232	ALA	0	0.031	0.030	21.178	0.015	0.015	0.000	0.000	0.000
45	A	233	ALA	0	0.002	-0.008	17.627	0.015	0.015	0.000	0.000	0.000
46	A	234	GLU	-1	-0.796	-0.874	19.617	-0.099	-0.099	0.000	0.000	0.000
47	A	235	ARG	1	0.929	0.972	21.355	0.080	0.080	0.000	0.000	0.000
48	A	236	ILE	0	-0.015	-0.013	21.355	0.011	0.011	0.000	0.000	0.000
49	A	237	ALA	0	-0.004	0.001	19.764	0.012	0.012	0.000	0.000	0.000
50	A	238	TYR	0	-0.028	-0.043	21.783	0.013	0.013	0.000	0.000	0.000
51	A	239	SER	0	-0.021	-0.032	25.178	0.005	0.005	0.000	0.000	0.000
52	A	240	ASN	0	-0.032	-0.007	21.584	0.010	0.010	0.000	0.000	0.000
53	A	241	LEU	0	-0.042	-0.017	21.763	0.009	0.009	0.000	0.000	0.000
54	A	242	GLY	0	0.039	0.020	25.373	0.006	0.006	0.000	0.000	0.000
55	A	243	ASN	0	0.033	0.027	27.790	0.003	0.003	0.000	0.000	0.000
56	A	244	ALA	0	-0.029	-0.022	25.792	0.005	0.005	0.000	0.000	0.000
57	A	245	TYR	0	0.031	0.001	25.634	0.006	0.006	0.000	0.000	0.000
58	A	246	ILE	0	-0.010	0.013	30.131	0.002	0.002	0.000	0.000	0.000
59	A	247	PHE	0	-0.053	-0.021	30.743	0.002	0.002	0.000	0.000	0.000
60	A	248	LEU	0	-0.086	-0.042	27.539	0.004	0.004	0.000	0.000	0.000
61	A	249	GLY	0	-0.002	0.011	32.163	0.001	0.001	0.000	0.000	0.000
62	A	250	GLU	-1	-0.948	-0.966	31.796	0.006	0.006	0.000	0.000	0.000
63	A	251	PHE	0	0.020	-0.010	33.486	-0.003	-0.003	0.000	0.000	0.000
64	A	252	GLU	-1	-0.853	-0.929	35.584	-0.013	-0.013	0.000	0.000	0.000
65	A	253	THR	0	0.041	0.036	29.524	-0.004	-0.004	0.000	0.000	0.000
66	A	254	ALA	0	-0.022	-0.011	31.027	-0.004	-0.004	0.000	0.000	0.000
67	A	255	SER	0	-0.028	-0.022	32.026	-0.005	-0.005	0.000	0.000	0.000
68	A	256	GLU	-1	-0.958	-0.992	31.400	-0.022	-0.022	0.000	0.000	0.000
69	A	257	TYR	0	-0.014	-0.005	24.594	-0.005	-0.005	0.000	0.000	0.000
70	A	258	TYR	0	0.008	-0.029	29.357	-0.005	-0.005	0.000	0.000	0.000
71	A	259	LYS	1	0.952	0.984	31.724	0.023	0.023	0.000	0.000	0.000
72	A	260	LYS	1	0.859	0.917	26.803	0.040	0.040	0.000	0.000	0.000
73	A	261	THR	0	-0.006	-0.021	27.600	-0.009	-0.009	0.000	0.000	0.000
74	A	262	LEU	0	0.019	0.031	29.316	-0.004	-0.004	0.000	0.000	0.000
75	A	263	LEU	0	-0.021	-0.004	29.820	-0.002	-0.002	0.000	0.000	0.000
76	A	264	LEU	0	-0.026	-0.018	24.916	-0.004	-0.004	0.000	0.000	0.000
77	A	265	ALA	0	-0.023	-0.012	29.413	-0.005	-0.005	0.000	0.000	0.000
78	A	266	ARG	1	0.799	0.870	31.033	0.040	0.040	0.000	0.000	0.000
79	A	267	GLN	0	-0.059	-0.030	29.347	-0.005	-0.005	0.000	0.000	0.000
80	A	268	LEU	0	-0.075	-0.045	26.039	-0.004	-0.004	0.000	0.000	0.000
81	A	269	LYS	1	0.905	0.965	30.326	0.065	0.065	0.000	0.000	0.000
82	A	270	ASP	-1	-0.880	-0.939	29.770	-0.062	-0.062	0.000	0.000	0.000
83	A	271	ARG	1	0.852	0.898	32.664	0.043	0.043	0.000	0.000	0.000
84	A	272	ALA	0	0.065	0.037	33.695	0.003	0.003	0.000	0.000	0.000
85	A	273	VAL	0	-0.010	-0.009	29.275	0.003	0.003	0.000	0.000	0.000
86	A	274	GLU	-1	-0.844	-0.916	32.375	-0.041	-0.041	0.000	0.000	0.000
87	A	275	ALA	0	0.013	0.006	34.803	0.003	0.003	0.000	0.000	0.000
88	A	276	GLN	0	-0.034	-0.034	29.471	0.003	0.003	0.000	0.000	0.000
89	A	277	SER	0	0.000	-0.006	32.263	0.003	0.003	0.000	0.000	0.000
90	A	278	CYS	0	-0.047	-0.017	34.077	0.003	0.003	0.000	0.000	0.000
91	A	279	TYR	0	0.028	0.011	37.621	0.003	0.003	0.000	0.000	0.000
92	A	280	SER	0	0.001	0.003	33.356	0.004	0.004	0.000	0.000	0.000
93	A	281	LEU	0	-0.034	-0.005	35.290	0.003	0.003	0.000	0.000	0.000
94	A	282	GLY	0	0.046	0.029	37.630	0.002	0.002	0.000	0.000	0.000
95	A	283	ASN	0	-0.072	-0.052	38.617	0.004	0.004	0.000	0.000	0.000
96	A	284	THR	0	-0.006	-0.021	35.944	0.002	0.002	0.000	0.000	0.000
97	A	285	TYR	0	0.006	-0.007	38.372	0.001	0.001	0.000	0.000	0.000
98	A	286	THR	0	-0.025	-0.008	41.606	0.001	0.001	0.000	0.000	0.000
99	A	287	LEU	0	-0.072	-0.021	38.401	0.001	0.001	0.000	0.000	0.000
100	A	288	LEU	0	-0.036	-0.016	38.467	0.002	0.002	0.000	0.000	0.000
101	A	289	GLN	0	-0.071	-0.018	42.600	0.001	0.001	0.000	0.000	0.000
102	A	290	ASP	-1	-0.864	-0.933	43.969	-0.013	-0.013	0.000	0.000	0.000
103	A	291	TYR	0	0.036	-0.016	45.489	-0.001	-0.001	0.000	0.000	0.000
104	A	292	GLU	-1	-0.914	-0.939	47.971	-0.015	-0.015	0.000	0.000	0.000
105	A	293	LYS	1	0.949	0.972	41.305	0.015	0.015	0.000	0.000	0.000
106	A	294	ALA	0	-0.030	-0.014	43.341	-0.002	-0.002	0.000	0.000	0.000
107	A	295	ILE	0	0.009	0.001	44.418	-0.001	-0.001	0.000	0.000	0.000
108	A	296	ASP	-1	-0.864	-0.911	44.158	-0.025	-0.025	0.000	0.000	0.000
109	A	297	TYR	0	-0.002	-0.022	38.867	-0.001	-0.001	0.000	0.000	0.000
110	A	298	HIS	0	0.022	0.001	42.091	-0.002	-0.002	0.000	0.000	0.000
111	A	299	LEU	0	-0.020	0.000	43.986	-0.001	-0.001	0.000	0.000	0.000
112	A	300	LYS	1	0.828	0.905	40.847	0.026	0.026	0.000	0.000	0.000
113	A	301	HIS	0	-0.006	-0.011	40.017	-0.003	-0.003	0.000	0.000	0.000
114	A	302	LEU	0	0.001	0.009	41.633	-0.001	-0.001	0.000	0.000	0.000
115	A	303	ALA	0	0.022	0.019	44.709	0.000	0.000	0.000	0.000	0.000
116	A	304	ILE	0	-0.026	-0.011	38.664	-0.001	-0.001	0.000	0.000	0.000
117	A	305	ALA	0	0.011	0.005	41.830	-0.001	-0.001	0.000	0.000	0.000
118	A	306	GLN	0	-0.011	-0.012	42.695	-0.001	-0.001	0.000	0.000	0.000
119	A	307	GLU	-1	-0.867	-0.920	41.485	-0.037	-0.037	0.000	0.000	0.000
120	A	308	LEU	0	-0.041	-0.023	38.034	-0.001	-0.001	0.000	0.000	0.000
121	A	309	LYS	1	0.769	0.887	42.105	0.027	0.027	0.000	0.000	0.000
122	A	310	ASP	-1	-0.850	-0.912	40.081	-0.024	-0.024	0.000	0.000	0.000
123	A	311	ARG	1	0.756	0.818	42.781	0.017	0.017	0.000	0.000	0.000
124	A	312	ILE	0	0.022	0.002	42.016	0.001	0.001	0.000	0.000	0.000
125	A	313	GLY	0	0.000	0.004	41.812	0.001	0.001	0.000	0.000	0.000
126	A	314	GLU	-1	-0.770	-0.891	42.509	-0.018	-0.018	0.000	0.000	0.000
127	A	315	GLY	0	0.052	0.030	45.860	0.001	0.001	0.000	0.000	0.000
128	A	316	ARG	1	0.890	0.942	40.024	0.013	0.013	0.000	0.000	0.000
129	A	317	ALA	0	0.029	0.018	44.539	0.001	0.001	0.000	0.000	0.000
130	A	318	CYS	0	-0.031	0.006	45.514	0.001	0.001	0.000	0.000	0.000
131	A	319	TRP	0	-0.022	-0.004	44.749	0.001	0.001	0.000	0.000	0.000
132	A	320	SER	0	-0.003	-0.002	44.505	0.001	0.001	0.000	0.000	0.000
133	A	321	LEU	0	-0.001	-0.003	46.867	0.001	0.001	0.000	0.000	0.000
134	A	322	GLY	0	0.031	0.026	49.178	0.001	0.001	0.000	0.000	0.000
135	A	323	ASN	0	-0.052	-0.035	48.026	0.001	0.001	0.000	0.000	0.000
136	A	324	ALA	0	0.015	0.013	48.246	0.001	0.001	0.000	0.000	0.000
137	A	325	TYR	0	0.018	0.000	50.315	0.000	0.000	0.000	0.000	0.000
138	A	326	THR	0	-0.006	-0.001	53.605	0.001	0.001	0.000	0.000	0.000
139	A	327	ALA	0	-0.086	-0.038	51.847	0.001	0.001	0.000	0.000	0.000
140	A	328	LEU	0	-0.043	-0.025	51.705	0.000	0.000	0.000	0.000	0.000
141	A	329	GLY	0	-0.022	0.007	55.252	0.000	0.000	0.000	0.000	0.000
142	A	330	ASN	0	-0.033	-0.020	55.668	0.000	0.000	0.000	0.000	0.000
143	A	331	HIS	0	0.043	-0.006	57.732	-0.001	-0.001	0.000	0.000	0.000
144	A	332	ASP	-1	-0.880	-0.941	60.002	-0.009	-0.009	0.000	0.000	0.000
145	A	333	GLN	0	-0.052	-0.044	55.218	-0.001	-0.001	0.000	0.000	0.000
146	A	334	ALA	0	-0.013	-0.013	55.245	0.000	0.000	0.000	0.000	0.000
147	A	335	MET	0	-0.032	-0.001	56.302	0.000	0.000	0.000	0.000	0.000
148	A	336	HIS	0	0.014	-0.001	54.142	0.000	0.000	0.000	0.000	0.000
149	A	337	PHE	0	0.030	-0.004	51.020	0.000	0.000	0.000	0.000	0.000
150	A	338	ALA	0	-0.014	-0.007	53.482	0.000	0.000	0.000	0.000	0.000
151	A	339	GLU	-1	-0.952	-0.980	55.467	-0.009	-0.009	0.000	0.000	0.000
152	A	340	LYS	1	0.883	0.932	51.526	0.016	0.016	0.000	0.000	0.000
153	A	341	HIS	0	-0.024	-0.008	48.973	-0.001	-0.001	0.000	0.000	0.000
154	A	342	LEU	0	-0.022	-0.007	52.368	0.000	0.000	0.000	0.000	0.000
155	A	343	GLU	-1	-0.903	-0.941	54.388	-0.013	-0.013	0.000	0.000	0.000
156	A	344	ILE	0	0.035	0.008	48.437	0.000	0.000	0.000	0.000	0.000
157	A	345	SER	0	-0.123	-0.054	50.638	0.000	0.000	0.000	0.000	0.000
158	A	346	ARG	1	0.913	0.951	51.699	0.009	0.009	0.000	0.000	0.000
159	A	347	GLU	-1	-0.838	-0.870	51.022	-0.014	-0.014	0.000	0.000	0.000
160	A	348	VAL	0	-0.051	-0.022	46.362	-0.001	-0.001	0.000	0.000	0.000
161	A	349	NME	0	-0.013	-0.001	45.673	0.001	0.001	0.000	0.000	0.000
162	A	1	GOL	0	-0.043	-0.022	11.399	0.017	0.017	0.000	0.000	0.000
163	A	351	EOH	0	0.017	0.017	35.631	-0.001	-0.001	0.000	0.000	0.000
164	A	352	CL-	-1	-0.857	-0.890	24.740	-0.057	-0.057	0.000	0.000	0.000
165	A	2	CL-	-1	-0.889	-0.918	59.734	-0.010	-0.010	0.000	0.000	0.000
166	A	3	CL-	-1	-0.820	-0.868	30.775	-0.037	-0.037	0.000	0.000	0.000
167	A	4	CL-	-1	-0.886	-0.923	52.369	-0.017	-0.017	0.000	0.000	0.000
168	A	5	CL-	-1	-0.829	-0.888	39.872	-0.033	-0.033	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:189:ACE)