FMO DATABASE

FMODB ID: XR158

Calculation Name: 4QLP-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QLP

Chain ID: A

ChEMBL ID:

UniProt ID: O05442

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. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	176
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1843434.268629
FMO2-HF: Nuclear repulsion	1773956.324876
FMO2-HF: Total energy	-69477.943752
FMO2-MP2: Total energy	-69680.214129

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:ACE)

Summations of interaction energy for fragment #1(A:0: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.
-0.055	0.573	-0.009	-0.258	-0.361	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.019

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	2	ILE	0	0.031	0.025	3.861	1.293	1.921	-0.009	-0.258	-0.361
4	A	3	GLY	0	-0.018	-0.024	7.117	0.062	0.062	0.000	0.000	0.000
5	A	4	VAL	0	0.007	-0.008	8.625	0.000	0.000	0.000	0.000	0.000
6	A	5	ASP	-1	-0.817	-0.853	7.748	-0.910	-0.910	0.000	0.000	0.000
7	A	6	LEU	0	-0.058	-0.042	7.947	-0.144	-0.144	0.000	0.000	0.000
8	A	7	SER	0	-0.005	-0.034	6.737	-0.180	-0.180	0.000	0.000	0.000
9	A	8	THR	0	0.040	-0.001	7.586	0.215	0.215	0.000	0.000	0.000
10	A	9	ASP	-1	-0.801	-0.847	9.409	-0.140	-0.140	0.000	0.000	0.000
11	A	10	LEU	0	0.015	0.015	10.526	0.094	0.094	0.000	0.000	0.000
12	A	11	GLN	0	-0.021	-0.035	10.776	-0.053	-0.053	0.000	0.000	0.000
13	A	12	ASP	-1	-0.950	-0.969	13.655	-0.295	-0.295	0.000	0.000	0.000
14	A	13	TRP	0	-0.066	-0.025	15.215	0.050	0.050	0.000	0.000	0.000
15	A	14	ILE	0	0.048	0.014	15.022	0.033	0.033	0.000	0.000	0.000
16	A	15	ARG	1	0.957	0.992	16.137	0.348	0.348	0.000	0.000	0.000
17	A	16	LEU	0	-0.066	-0.038	19.656	0.027	0.027	0.000	0.000	0.000
18	A	17	SER	0	-0.069	-0.031	21.049	0.019	0.019	0.000	0.000	0.000
19	A	18	GLY	0	0.038	0.029	22.918	0.012	0.012	0.000	0.000	0.000
20	A	19	MET	0	-0.109	-0.029	20.396	0.013	0.013	0.000	0.000	0.000
21	A	20	ASN	0	-0.098	-0.060	20.693	-0.009	-0.009	0.000	0.000	0.000
22	A	21	MET	0	0.003	-0.007	12.898	0.004	0.004	0.000	0.000	0.000
23	A	22	ILE	0	-0.025	-0.008	16.912	0.009	0.009	0.000	0.000	0.000
24	A	23	GLN	0	0.038	0.030	9.810	0.056	0.056	0.000	0.000	0.000
25	A	24	GLY	0	0.094	0.041	13.139	0.056	0.056	0.000	0.000	0.000
26	A	25	SER	0	-0.136	-0.093	10.783	0.134	0.134	0.000	0.000	0.000
27	A	26	GLU	-1	-0.952	-0.970	13.143	-0.362	-0.362	0.000	0.000	0.000
28	A	27	THR	0	-0.094	-0.037	16.140	0.065	0.065	0.000	0.000	0.000
29	A	28	ASN	0	-0.039	-0.040	18.141	-0.009	-0.009	0.000	0.000	0.000
30	A	29	ASP	-1	-0.947	-0.979	20.349	-0.190	-0.190	0.000	0.000	0.000
31	A	30	GLY	0	-0.031	0.008	15.999	0.006	0.006	0.000	0.000	0.000
32	A	31	ARG	1	0.820	0.884	15.525	0.152	0.152	0.000	0.000	0.000
33	A	32	THR	0	0.010	-0.012	12.427	-0.005	-0.005	0.000	0.000	0.000
34	A	33	ILE	0	-0.040	-0.005	15.577	0.049	0.049	0.000	0.000	0.000
35	A	34	LEU	0	0.014	0.001	15.780	-0.026	-0.026	0.000	0.000	0.000
36	A	35	TRP	0	-0.021	-0.015	19.758	0.024	0.024	0.000	0.000	0.000
37	A	36	ASN	0	0.145	0.084	23.393	-0.012	-0.012	0.000	0.000	0.000
38	A	37	LYS	1	0.987	0.978	25.850	0.096	0.096	0.000	0.000	0.000
39	A	38	GLY	0	-0.021	-0.018	28.807	0.006	0.006	0.000	0.000	0.000
40	A	39	GLY	0	-0.025	-0.007	27.219	0.003	0.003	0.000	0.000	0.000
41	A	40	GLU	-1	-0.959	-0.969	28.267	-0.092	-0.092	0.000	0.000	0.000
42	A	41	VAL	0	0.042	0.030	25.461	0.006	0.006	0.000	0.000	0.000
43	A	42	ARG	1	0.870	0.934	23.917	0.125	0.125	0.000	0.000	0.000
44	A	43	TYR	0	0.023	-0.015	19.970	0.011	0.011	0.000	0.000	0.000
45	A	44	PHE	0	-0.007	-0.007	19.163	-0.017	-0.017	0.000	0.000	0.000
46	A	45	ILE	0	-0.012	-0.004	13.234	0.021	0.021	0.000	0.000	0.000
47	A	46	ASP	-1	-0.783	-0.895	15.941	-0.215	-0.215	0.000	0.000	0.000
48	A	47	ARG	1	0.888	0.942	11.667	0.270	0.270	0.000	0.000	0.000
49	A	48	LEU	0	0.030	0.019	16.097	0.017	0.017	0.000	0.000	0.000
50	A	49	ALA	0	-0.041	-0.034	19.731	0.008	0.008	0.000	0.000	0.000
51	A	50	GLY	0	-0.008	0.002	18.010	0.011	0.011	0.000	0.000	0.000
52	A	51	TRP	0	0.000	0.010	16.813	0.016	0.016	0.000	0.000	0.000
53	A	52	TYR	0	-0.017	-0.011	10.715	-0.034	-0.034	0.000	0.000	0.000
54	A	53	VAL	0	-0.025	-0.024	15.113	0.020	0.020	0.000	0.000	0.000
55	A	54	ILE	0	0.033	0.016	16.106	-0.026	-0.026	0.000	0.000	0.000
56	A	55	THR	0	-0.057	-0.034	19.147	0.020	0.020	0.000	0.000	0.000
57	A	56	SER	0	0.015	-0.025	22.027	-0.017	-0.017	0.000	0.000	0.000
58	A	57	SER	0	-0.032	-0.020	24.701	0.010	0.010	0.000	0.000	0.000
59	A	58	ASP	-1	-0.722	-0.827	27.755	-0.090	-0.090	0.000	0.000	0.000
60	A	59	ARG	1	0.845	0.875	30.574	0.082	0.082	0.000	0.000	0.000
61	A	60	MET	0	-0.071	-0.028	29.231	0.003	0.003	0.000	0.000	0.000
62	A	61	SER	0	-0.071	-0.020	31.459	0.003	0.003	0.000	0.000	0.000
63	A	62	ARG	1	0.944	0.963	30.418	0.061	0.061	0.000	0.000	0.000
64	A	63	GLU	-1	-0.780	-0.849	24.347	-0.138	-0.138	0.000	0.000	0.000
65	A	64	GLY	0	-0.034	-0.012	27.246	0.011	0.011	0.000	0.000	0.000
66	A	65	TYR	0	-0.083	-0.069	22.700	-0.010	-0.010	0.000	0.000	0.000
67	A	66	GLU	-1	-0.827	-0.888	21.837	-0.112	-0.112	0.000	0.000	0.000
68	A	67	PHE	0	-0.026	-0.027	16.294	0.012	0.012	0.000	0.000	0.000
69	A	68	ALA	0	0.015	0.021	18.247	-0.014	-0.014	0.000	0.000	0.000
70	A	69	ALA	0	0.020	0.008	14.869	0.016	0.016	0.000	0.000	0.000
71	A	70	ALA	0	0.042	0.021	15.091	-0.015	-0.015	0.000	0.000	0.000
72	A	71	SER	0	-0.016	-0.016	9.832	0.030	0.030	0.000	0.000	0.000
73	A	72	MET	0	0.083	0.043	7.297	0.065	0.065	0.000	0.000	0.000
74	A	73	SER	0	-0.012	0.012	8.247	-0.078	-0.078	0.000	0.000	0.000
75	A	74	VAL	0	0.021	0.008	9.317	-0.013	-0.013	0.000	0.000	0.000
76	A	75	ILE	0	-0.011	-0.002	11.469	-0.004	-0.004	0.000	0.000	0.000
77	A	76	GLU	-1	-0.760	-0.867	8.556	-0.883	-0.883	0.000	0.000	0.000
78	A	77	LYS	1	0.845	0.945	11.921	0.013	0.013	0.000	0.000	0.000
79	A	78	TYR	0	0.050	0.037	14.487	0.015	0.015	0.000	0.000	0.000
80	A	79	LEU	0	-0.004	-0.007	13.742	0.011	0.011	0.000	0.000	0.000
81	A	80	TYR	0	-0.052	-0.069	11.662	-0.008	-0.008	0.000	0.000	0.000
82	A	81	GLY	0	0.029	0.010	16.900	0.014	0.014	0.000	0.000	0.000
83	A	82	TYR	0	-0.045	-0.001	19.451	0.008	0.008	0.000	0.000	0.000
84	A	83	PHE	0	0.044	0.000	18.119	0.004	0.004	0.000	0.000	0.000
85	A	84	GLY	0	0.028	0.024	21.078	0.004	0.004	0.000	0.000	0.000
86	A	85	GLY	0	0.031	0.002	22.072	0.008	0.008	0.000	0.000	0.000
87	A	86	SER	0	-0.001	0.000	24.518	0.008	0.008	0.000	0.000	0.000
88	A	87	VAL	0	-0.013	0.000	20.786	0.002	0.002	0.000	0.000	0.000
89	A	88	ARG	1	0.728	0.844	24.205	0.064	0.064	0.000	0.000	0.000
90	A	89	SER	0	0.007	-0.011	26.947	0.005	0.005	0.000	0.000	0.000
91	A	90	GLU	-1	-0.926	-0.949	26.542	-0.097	-0.097	0.000	0.000	0.000
92	A	91	ARG	1	0.838	0.932	23.817	0.100	0.100	0.000	0.000	0.000
93	A	92	GLU	-1	-0.975	-0.983	29.869	-0.056	-0.056	0.000	0.000	0.000
94	A	93	LEU	0	-0.044	-0.007	28.633	0.006	0.006	0.000	0.000	0.000
95	A	94	PRO	0	-0.018	-0.007	32.472	-0.001	-0.001	0.000	0.000	0.000
96	A	95	ALA	0	0.029	0.009	32.446	-0.002	-0.002	0.000	0.000	0.000
97	A	96	ILE	0	0.016	0.010	27.276	0.005	0.005	0.000	0.000	0.000
98	A	97	ARG	1	0.769	0.884	31.367	0.022	0.022	0.000	0.000	0.000
99	A	98	ALA	0	0.037	0.017	26.642	0.003	0.003	0.000	0.000	0.000
100	A	99	PRO	0	-0.030	-0.012	26.677	0.001	0.001	0.000	0.000	0.000
101	A	100	PHE	0	-0.002	-0.023	27.830	-0.003	-0.003	0.000	0.000	0.000
102	A	101	GLN	0	-0.068	-0.034	29.819	-0.002	-0.002	0.000	0.000	0.000
103	A	102	PRO	0	0.029	0.001	31.787	0.002	0.002	0.000	0.000	0.000
104	A	103	GLU	-1	-0.887	-0.947	32.239	-0.008	-0.008	0.000	0.000	0.000
105	A	104	GLU	-1	-0.766	-0.865	30.322	-0.017	-0.017	0.000	0.000	0.000
106	A	105	LEU	0	-0.040	0.006	26.099	-0.001	-0.001	0.000	0.000	0.000
107	A	106	MET	0	-0.023	0.007	24.015	0.001	0.001	0.000	0.000	0.000
108	A	107	PRO	0	0.014	-0.011	26.792	0.001	0.001	0.000	0.000	0.000
109	A	108	GLU	-1	-0.925	-0.954	22.770	0.043	0.043	0.000	0.000	0.000
110	A	109	TYR	0	-0.018	-0.020	19.092	0.004	0.004	0.000	0.000	0.000
111	A	110	SER	0	-0.008	-0.006	25.643	-0.003	-0.003	0.000	0.000	0.000
112	A	111	ILE	0	0.007	-0.001	26.461	-0.002	-0.002	0.000	0.000	0.000
113	A	112	GLY	0	0.009	0.003	27.715	0.003	0.003	0.000	0.000	0.000
114	A	113	THR	0	-0.026	-0.016	29.252	-0.005	-0.005	0.000	0.000	0.000
115	A	114	MET	0	-0.007	0.001	24.104	0.004	0.004	0.000	0.000	0.000
116	A	115	THR	0	-0.052	-0.071	29.072	-0.004	-0.004	0.000	0.000	0.000
117	A	116	PHE	0	0.036	0.016	21.364	0.002	0.002	0.000	0.000	0.000
118	A	117	ALA	0	0.013	0.015	25.050	-0.002	-0.002	0.000	0.000	0.000
119	A	118	GLY	0	0.014	0.004	27.074	-0.002	-0.002	0.000	0.000	0.000
120	A	119	ARG	1	0.916	0.966	30.172	0.046	0.046	0.000	0.000	0.000
121	A	120	GLN	0	0.060	0.082	30.277	-0.002	-0.002	0.000	0.000	0.000
122	A	121	ARG	1	0.837	0.912	26.192	0.054	0.054	0.000	0.000	0.000
123	A	122	ASP	-1	-0.787	-0.889	27.931	-0.022	-0.022	0.000	0.000	0.000
124	A	123	THR	0	-0.022	-0.025	24.507	-0.006	-0.006	0.000	0.000	0.000
125	A	124	LEU	0	0.046	0.034	20.562	0.002	0.002	0.000	0.000	0.000
126	A	125	ILE	0	-0.049	-0.014	22.170	0.002	0.002	0.000	0.000	0.000
127	A	126	ASP	-1	-0.749	-0.860	19.486	0.076	0.076	0.000	0.000	0.000
128	A	127	SER	0	0.038	0.008	22.455	0.000	0.000	0.000	0.000	0.000
129	A	128	SER	0	-0.132	-0.081	21.834	0.000	0.000	0.000	0.000	0.000
130	A	129	GLY	0	-0.004	-0.008	24.058	-0.001	-0.001	0.000	0.000	0.000
131	A	130	THR	0	-0.047	-0.017	20.166	-0.007	-0.007	0.000	0.000	0.000
132	A	131	VAL	0	-0.047	-0.019	20.993	-0.002	-0.002	0.000	0.000	0.000
133	A	132	VAL	0	0.028	0.012	17.097	0.004	0.004	0.000	0.000	0.000
134	A	133	ALA	0	-0.020	-0.019	17.356	-0.017	-0.017	0.000	0.000	0.000
135	A	134	ILE	0	-0.005	0.007	19.709	0.011	0.011	0.000	0.000	0.000
136	A	135	THR	0	-0.033	-0.016	22.419	-0.014	-0.014	0.000	0.000	0.000
137	A	136	ALA	0	0.018	0.022	24.774	0.007	0.007	0.000	0.000	0.000
138	A	137	ALA	0	0.062	0.009	26.886	-0.003	-0.003	0.000	0.000	0.000
139	A	138	ASP	-1	-0.881	-0.935	27.843	-0.045	-0.045	0.000	0.000	0.000
140	A	139	ARG	1	0.905	0.933	22.863	0.089	0.089	0.000	0.000	0.000
141	A	140	LEU	0	-0.085	-0.031	22.565	-0.003	-0.003	0.000	0.000	0.000
142	A	141	VAL	0	0.006	0.020	23.897	0.005	0.005	0.000	0.000	0.000
143	A	142	GLU	-1	-0.828	-0.865	23.702	-0.063	-0.063	0.000	0.000	0.000
144	A	143	LEU	0	-0.048	-0.030	17.415	-0.001	-0.001	0.000	0.000	0.000
145	A	144	SER	0	-0.050	-0.045	20.283	0.008	0.008	0.000	0.000	0.000
146	A	145	HIS	0	0.031	-0.002	21.761	0.010	0.010	0.000	0.000	0.000
147	A	146	TYR	0	-0.079	-0.070	18.177	0.004	0.004	0.000	0.000	0.000
148	A	147	LEU	0	-0.085	-0.058	15.727	0.002	0.002	0.000	0.000	0.000
149	A	148	ASP	-1	-0.886	-0.932	17.350	0.059	0.059	0.000	0.000	0.000
150	A	149	VAL	0	0.007	0.039	19.316	0.009	0.009	0.000	0.000	0.000
151	A	150	SER	0	-0.052	-0.046	15.784	-0.006	-0.006	0.000	0.000	0.000
152	A	151	VAL	0	0.084	0.020	11.805	-0.006	-0.006	0.000	0.000	0.000
153	A	152	ASN	0	-0.026	-0.019	15.098	-0.036	-0.036	0.000	0.000	0.000
154	A	153	VAL	0	0.055	0.041	17.349	-0.005	-0.005	0.000	0.000	0.000
155	A	154	ILE	0	0.009	0.013	16.611	-0.006	-0.006	0.000	0.000	0.000
156	A	155	LYS	1	0.832	0.905	14.510	0.176	0.176	0.000	0.000	0.000
157	A	156	ASP	-1	-0.885	-0.952	19.739	-0.047	-0.047	0.000	0.000	0.000
158	A	157	SER	0	-0.018	-0.006	22.472	0.006	0.006	0.000	0.000	0.000
159	A	158	PHE	0	-0.022	-0.014	21.473	0.000	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.051	-0.021	21.747	-0.002	-0.002	0.000	0.000	0.000
161	A	160	ASP	-1	-0.822	-0.887	25.521	-0.027	-0.027	0.000	0.000	0.000
162	A	161	SER	0	-0.041	-0.028	28.124	-0.002	-0.002	0.000	0.000	0.000
163	A	162	GLU	-1	-0.895	-0.951	31.572	-0.029	-0.029	0.000	0.000	0.000
164	A	163	GLY	0	-0.033	-0.011	28.540	0.002	0.002	0.000	0.000	0.000
165	A	164	LYS	1	0.855	0.967	28.163	0.018	0.018	0.000	0.000	0.000
166	A	165	PRO	0	0.003	-0.029	25.062	-0.003	-0.003	0.000	0.000	0.000
167	A	166	LEU	0	0.000	-0.013	21.951	0.003	0.003	0.000	0.000	0.000
168	A	167	PHE	0	0.000	0.019	23.798	0.001	0.001	0.000	0.000	0.000
169	A	168	THR	0	-0.010	-0.010	29.302	0.005	0.005	0.000	0.000	0.000
170	A	169	LEU	0	0.016	0.018	32.576	-0.005	-0.005	0.000	0.000	0.000
171	A	170	TRP	0	0.027	0.000	33.260	0.005	0.005	0.000	0.000	0.000
172	A	171	LYS	1	0.838	0.918	36.802	0.028	0.028	0.000	0.000	0.000
173	A	172	ASP	-1	-0.874	-0.929	37.936	-0.021	-0.021	0.000	0.000	0.000
174	A	173	TYR	0	-0.021	-0.022	37.698	0.002	0.002	0.000	0.000	0.000
175	A	174	LYS	1	0.847	0.918	39.869	0.017	0.017	0.000	0.000	0.000
176	A	175	GLY	-1	-0.911	-0.928	41.694	-0.016	-0.016	0.000	0.000	0.000

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