FMO DATABASE

FMODB ID: PZN5N

Calculation Name: 4FBI-A-Xray34

Preferred Name:

Target Type:

Ligand Name: glycerol

ligand 3-letter code: GOL

PDB ID: 4FBI

Chain ID: A

ChEMBL ID:

UniProt ID: Q8GGH0

Base Structure: X-ray

Registration Date: 2018-09-07

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	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	128
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-614165.985246
FMO2-HF: Nuclear repulsion	579565.758517
FMO2-HF: Total energy	-34600.226729
FMO2-MP2: Total energy	-34699.986783

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:2:ACE)

Summations of interaction energy for fragment #1(A:2: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.
1.109	2.394	-0.018	-0.63	-0.636	-0.002

Interaction energy analysis for fragmet #1(A:2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.005

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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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	4	PHE	0	0.073	0.036	3.824	0.345	1.630	-0.018	-0.630	-0.636	-0.002
4	A	5	LEU	0	0.057	0.030	6.960	0.323	0.323	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.024	0.005	5.139	0.161	0.161	0.000	0.000	0.000	0.000
6	A	7	SER	0	-0.006	0.003	6.085	0.351	0.351	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.874	0.915	7.735	0.351	0.351	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.026	0.010	10.849	0.079	0.079	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.034	-0.023	9.793	0.028	0.028	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.031	-0.013	11.601	0.047	0.047	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.024	0.002	13.385	0.023	0.023	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.007	0.008	14.441	0.015	0.015	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.898	0.959	15.322	-0.114	-0.114	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.872	0.960	17.231	0.028	0.028	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.033	-0.005	19.255	0.006	0.006	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.727	0.818	18.199	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.036	-0.023	19.622	0.006	0.006	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.806	-0.855	22.878	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.826	0.915	24.987	0.027	0.027	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.004	0.017	26.367	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.063	-0.003	24.713	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.015	-0.018	23.917	0.004	0.004	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.075	-0.071	17.155	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.753	-0.862	21.865	0.054	0.054	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.733	-0.842	25.027	0.016	0.016	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.017	-0.013	20.634	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.017	0.013	23.028	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	29	TYR	0	0.001	-0.007	24.357	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.855	0.950	27.463	0.011	0.011	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.006	-0.012	24.373	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.009	-0.005	26.365	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.006	0.017	20.823	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.736	-0.840	21.660	0.048	0.048	0.000	0.000	0.000	0.000
34	A	35	ARG	1	1.003	0.986	21.082	-0.079	-0.079	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.101	-0.060	18.634	0.008	0.008	0.000	0.000	0.000	0.000
36	A	37	TYR	0	0.048	0.043	17.093	0.008	0.008	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.067	0.032	16.268	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.004	0.008	15.982	0.016	0.016	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.000	-0.009	13.284	0.029	0.029	0.000	0.000	0.000	0.000
40	A	41	ILE	0	0.016	0.017	11.623	0.019	0.019	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.773	-0.831	11.354	0.030	0.030	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.860	0.958	9.702	-0.229	-0.229	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.022	-0.036	6.891	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	45	SER	0	0.004	0.016	8.125	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.014	0.014	7.487	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.005	-0.010	9.253	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.049	-0.001	12.534	0.046	0.046	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.016	-0.006	14.594	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.080	0.024	17.431	0.008	0.008	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.965	1.007	19.575	0.078	0.078	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.027	-0.012	18.637	0.016	0.016	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.000	0.015	17.142	0.010	0.010	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.791	-0.842	19.559	-0.071	-0.071	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.030	0.004	23.151	0.009	0.009	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.020	-0.001	18.315	0.010	0.010	0.000	0.000	0.000	0.000
56	A	57	MET	0	-0.036	0.006	21.226	0.005	0.005	0.000	0.000	0.000	0.000
57	A	58	LYS	1	1.036	1.013	23.424	0.048	0.048	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.002	0.023	25.520	0.006	0.006	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.021	-0.008	20.650	0.008	0.008	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.934	-0.953	25.325	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.074	-0.023	22.910	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.018	0.004	26.172	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.768	-0.910	23.853	-0.090	-0.090	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.017	0.002	23.610	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.056	0.030	24.639	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.006	-0.005	16.356	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.006	-0.028	18.473	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.896	-0.934	20.547	-0.092	-0.092	0.000	0.000	0.000	0.000
69	A	70	MET	0	-0.033	-0.015	20.333	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.005	0.010	13.802	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	72	ILE	0	0.017	0.017	16.741	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.965	0.977	18.503	0.052	0.052	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.790	-0.857	14.662	-0.062	-0.062	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.051	-0.008	13.242	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.046	0.012	14.897	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.838	0.931	16.734	0.050	0.050	0.000	0.000	0.000	0.000
77	A	78	HIS	0	-0.042	-0.014	10.551	0.008	0.008	0.000	0.000	0.000	0.000
78	A	79	NME	0	0.007	0.015	14.759	0.004	0.004	0.000	0.000	0.000	0.000
79	A	103	HOH	0	-0.039	-0.021	26.336	0.000	0.000	0.000	0.000	0.000	0.000
80	A	106	HOH	0	-0.031	-0.022	25.539	0.003	0.003	0.000	0.000	0.000	0.000
81	A	107	HOH	0	-0.018	-0.023	15.028	0.004	0.004	0.000	0.000	0.000	0.000
82	A	108	HOH	0	0.039	0.031	21.435	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	109	HOH	0	0.013	0.013	14.765	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	110	HOH	0	0.015	0.007	13.938	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	111	HOH	0	0.022	0.017	21.711	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	112	HOH	0	-0.023	-0.036	16.601	0.003	0.003	0.000	0.000	0.000	0.000
87	A	113	HOH	0	-0.042	-0.036	10.922	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	114	HOH	0	-0.016	-0.016	26.784	0.001	0.001	0.000	0.000	0.000	0.000
89	A	115	HOH	0	-0.047	-0.036	29.053	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	116	HOH	0	-0.019	-0.017	25.689	0.003	0.003	0.000	0.000	0.000	0.000
91	A	117	HOH	0	0.041	0.020	23.155	0.002	0.002	0.000	0.000	0.000	0.000
92	A	118	HOH	0	-0.036	-0.025	30.442	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	119	HOH	0	-0.061	-0.042	24.688	0.003	0.003	0.000	0.000	0.000	0.000
94	A	121	HOH	0	0.015	0.009	25.736	0.002	0.002	0.000	0.000	0.000	0.000
95	A	122	HOH	0	0.027	0.016	28.626	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	123	HOH	0	-0.043	-0.026	9.818	0.040	0.040	0.000	0.000	0.000	0.000
97	A	124	HOH	0	-0.049	-0.030	19.345	0.006	0.006	0.000	0.000	0.000	0.000
98	A	125	HOH	0	0.034	0.031	27.586	0.001	0.001	0.000	0.000	0.000	0.000
99	A	126	HOH	0	0.003	-0.014	26.134	0.002	0.002	0.000	0.000	0.000	0.000
100	A	127	HOH	0	0.040	0.025	19.702	0.000	0.000	0.000	0.000	0.000	0.000
101	A	129	HOH	0	-0.002	-0.001	14.146	0.006	0.006	0.000	0.000	0.000	0.000
102	A	133	HOH	0	-0.025	-0.012	26.044	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	134	HOH	0	0.009	-0.002	6.887	-0.094	-0.094	0.000	0.000	0.000	0.000
104	A	135	HOH	0	0.003	-0.006	16.041	0.013	0.013	0.000	0.000	0.000	0.000
105	A	136	HOH	0	-0.049	-0.042	28.847	0.003	0.003	0.000	0.000	0.000	0.000
106	A	138	HOH	0	-0.037	-0.035	12.115	0.005	0.005	0.000	0.000	0.000	0.000
107	A	139	HOH	0	0.041	0.043	27.999	0.002	0.002	0.000	0.000	0.000	0.000
108	A	141	HOH	0	-0.031	-0.019	29.063	0.001	0.001	0.000	0.000	0.000	0.000
109	A	142	HOH	0	-0.030	-0.051	24.496	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	143	HOH	0	-0.049	-0.042	25.840	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	144	HOH	0	-0.011	-0.007	26.379	0.001	0.001	0.000	0.000	0.000	0.000
112	A	147	HOH	0	-0.045	-0.043	26.147	0.000	0.000	0.000	0.000	0.000	0.000
113	A	149	HOH	0	-0.029	-0.016	29.149	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	151	HOH	0	-0.031	-0.038	29.511	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	152	HOH	0	0.035	0.023	5.688	-0.058	-0.058	0.000	0.000	0.000	0.000
116	A	156	HOH	0	0.037	0.033	30.232	0.000	0.000	0.000	0.000	0.000	0.000
117	A	157	HOH	0	-0.009	-0.010	10.738	0.020	0.020	0.000	0.000	0.000	0.000
118	A	158	HOH	0	-0.007	-0.007	29.443	0.000	0.000	0.000	0.000	0.000	0.000
119	A	159	HOH	0	0.024	0.016	7.632	-0.063	-0.063	0.000	0.000	0.000	0.000
120	A	160	HOH	0	-0.070	-0.074	21.193	0.004	0.004	0.000	0.000	0.000	0.000
121	A	162	HOH	0	0.045	0.035	22.203	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	164	HOH	0	-0.057	-0.076	13.637	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	166	HOH	0	-0.051	-0.075	27.311	0.000	0.000	0.000	0.000	0.000	0.000
124	A	167	HOH	0	-0.019	-0.009	17.304	0.003	0.003	0.000	0.000	0.000	0.000
125	A	168	HOH	0	-0.048	-0.035	24.537	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	169	HOH	0	-0.026	-0.018	28.808	0.001	0.001	0.000	0.000	0.000	0.000
127	B	208	HOH	0	0.029	0.017	8.175	0.013	0.013	0.000	0.000	0.000	0.000
128	D	249	HOH	0	-0.039	-0.032	22.705	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE)