FMO DATABASE

FMODB ID: G58N1

Calculation Name: 4WQO-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WQO

Chain ID: D

ChEMBL ID:

UniProt ID: Q13617

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	141
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1417630.945552
FMO2-HF: Nuclear repulsion	1356996.314897
FMO2-HF: Total energy	-60634.630655
FMO2-MP2: Total energy	-60808.450218

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(D:1:MET)

Summations of interaction energy for fragment #1(D:1:MET)

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.
-3.348	2.984	1.001	-3.508	-3.825	0.004

Interaction energy analysis for fragmet #1(D:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.040

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	D	3	LEU	0	0.066	0.029	3.736	-3.117	1.541	-0.025	-2.630	-2.003	0.010
4	D	4	LYS	1	0.923	0.972	6.339	0.963	0.963	0.000	0.000	0.000	0.000
5	D	5	PRO	0	0.058	0.043	6.710	0.156	0.156	0.000	0.000	0.000	0.000
6	D	6	ARG	1	0.931	0.974	2.595	-3.890	-2.269	1.027	-0.871	-1.777	-0.006
7	D	7	VAL	0	0.023	0.023	7.537	-0.087	-0.087	0.000	0.000	0.000	0.000
8	D	8	VAL	0	-0.015	-0.030	7.155	0.211	0.211	0.000	0.000	0.000	0.000
9	D	9	ASP	-1	-0.849	-0.918	9.650	0.347	0.347	0.000	0.000	0.000	0.000
10	D	10	PHE	0	0.014	-0.006	11.274	0.052	0.052	0.000	0.000	0.000	0.000
11	D	11	ASP	-1	-0.842	-0.941	13.541	0.334	0.334	0.000	0.000	0.000	0.000
12	D	12	GLU	-1	-0.975	-0.959	9.720	0.472	0.472	0.000	0.000	0.000	0.000
13	D	13	THR	0	-0.050	-0.036	9.708	0.059	0.059	0.000	0.000	0.000	0.000
14	D	14	TRP	0	0.027	-0.005	11.567	-0.007	-0.007	0.000	0.000	0.000	0.000
15	D	15	ASN	0	0.061	0.040	14.890	-0.039	-0.039	0.000	0.000	0.000	0.000
16	D	16	LYS	1	0.914	0.968	7.413	-0.677	-0.677	0.000	0.000	0.000	0.000
17	D	17	LEU	0	0.011	0.003	12.863	-0.022	-0.022	0.000	0.000	0.000	0.000
18	D	18	LEU	0	0.019	0.023	14.567	-0.041	-0.041	0.000	0.000	0.000	0.000
19	D	19	THR	0	-0.097	-0.062	15.930	-0.030	-0.030	0.000	0.000	0.000	0.000
20	D	20	THR	0	-0.011	-0.021	15.167	-0.002	-0.002	0.000	0.000	0.000	0.000
21	D	21	ILE	0	0.024	0.022	17.517	-0.023	-0.023	0.000	0.000	0.000	0.000
22	D	22	LYS	1	0.935	0.961	19.702	-0.163	-0.163	0.000	0.000	0.000	0.000
23	D	23	ALA	0	-0.017	-0.004	20.340	-0.015	-0.015	0.000	0.000	0.000	0.000
24	D	24	VAL	0	-0.007	-0.008	19.055	-0.014	-0.014	0.000	0.000	0.000	0.000
25	D	25	VAL	0	-0.052	-0.032	22.253	-0.015	-0.015	0.000	0.000	0.000	0.000
26	D	26	MET	0	-0.075	-0.038	25.337	-0.008	-0.008	0.000	0.000	0.000	0.000
27	D	27	LEU	0	0.006	0.015	25.744	-0.008	-0.008	0.000	0.000	0.000	0.000
28	D	28	GLU	-1	-0.887	-0.932	24.526	0.111	0.111	0.000	0.000	0.000	0.000
29	D	29	TYR	0	-0.052	-0.026	20.442	0.006	0.006	0.000	0.000	0.000	0.000
30	D	30	VAL	0	0.021	0.007	17.008	0.017	0.017	0.000	0.000	0.000	0.000
31	D	31	GLU	-1	-0.930	-0.951	15.676	0.169	0.169	0.000	0.000	0.000	0.000
32	D	32	ARG	1	0.992	0.970	15.866	-0.060	-0.060	0.000	0.000	0.000	0.000
33	D	33	ALA	0	0.011	0.016	12.182	0.025	0.025	0.000	0.000	0.000	0.000
34	D	34	THR	0	0.046	0.011	11.146	0.084	0.084	0.000	0.000	0.000	0.000
35	D	35	TRP	0	0.013	0.015	11.873	0.080	0.080	0.000	0.000	0.000	0.000
36	D	36	ASN	0	-0.020	-0.023	10.319	0.012	0.012	0.000	0.000	0.000	0.000
37	D	37	ASP	-1	-0.902	-0.957	6.550	1.277	1.277	0.000	0.000	0.000	0.000
38	D	38	ARG	1	0.887	0.966	8.124	-0.445	-0.445	0.000	0.000	0.000	0.000
39	D	39	PHE	0	0.004	0.009	10.832	0.010	0.010	0.000	0.000	0.000	0.000
40	D	40	SER	0	-0.077	-0.035	5.323	-0.211	-0.158	-0.001	-0.007	-0.045	0.000
41	D	41	ASP	-1	-0.871	-0.932	7.040	1.724	1.724	0.000	0.000	0.000	0.000
42	D	42	ILE	0	-0.007	-0.003	8.484	-0.093	-0.093	0.000	0.000	0.000	0.000
43	D	43	TYR	0	-0.065	-0.026	6.842	-0.150	-0.150	0.000	0.000	0.000	0.000
44	D	44	ALA	0	-0.014	-0.018	5.902	-0.117	-0.117	0.000	0.000	0.000	0.000
45	D	45	LEU	0	0.019	-0.004	7.654	-0.130	-0.130	0.000	0.000	0.000	0.000
46	D	46	CYS	0	-0.078	-0.039	11.120	-0.122	-0.122	0.000	0.000	0.000	0.000
47	D	47	VAL	0	-0.078	-0.030	7.974	-0.074	-0.074	0.000	0.000	0.000	0.000
48	D	48	ALA	0	-0.046	-0.015	10.054	-0.059	-0.059	0.000	0.000	0.000	0.000
49	D	49	TYR	0	-0.033	0.016	9.998	-0.075	-0.075	0.000	0.000	0.000	0.000
50	D	50	PRO	0	-0.032	-0.060	13.211	0.059	0.059	0.000	0.000	0.000	0.000
51	D	51	GLU	-1	-0.937	-0.961	16.342	0.173	0.173	0.000	0.000	0.000	0.000
52	D	52	PRO	0	0.010	0.007	14.623	0.038	0.038	0.000	0.000	0.000	0.000
53	D	53	LEU	0	-0.005	0.005	12.452	-0.026	-0.026	0.000	0.000	0.000	0.000
54	D	54	GLY	0	0.042	0.015	15.841	0.010	0.010	0.000	0.000	0.000	0.000
55	D	55	GLU	-1	-0.932	-0.974	17.120	0.149	0.149	0.000	0.000	0.000	0.000
56	D	56	ARG	1	0.960	0.996	18.472	-0.287	-0.287	0.000	0.000	0.000	0.000
57	D	57	LEU	0	0.023	0.024	14.922	-0.004	-0.004	0.000	0.000	0.000	0.000
58	D	58	TYR	0	0.001	0.005	18.608	-0.013	-0.013	0.000	0.000	0.000	0.000
59	D	59	THR	0	-0.005	-0.023	21.549	-0.016	-0.016	0.000	0.000	0.000	0.000
60	D	60	GLU	-1	-0.885	-0.944	19.942	0.207	0.207	0.000	0.000	0.000	0.000
61	D	61	THR	0	0.006	0.004	20.027	-0.001	-0.001	0.000	0.000	0.000	0.000
62	D	62	LYS	1	0.954	0.980	22.345	-0.123	-0.123	0.000	0.000	0.000	0.000
63	D	63	ILE	0	-0.015	0.010	24.407	-0.014	-0.014	0.000	0.000	0.000	0.000
64	D	64	PHE	0	-0.026	-0.013	23.617	-0.010	-0.010	0.000	0.000	0.000	0.000
65	D	65	LEU	0	0.029	0.003	25.305	-0.010	-0.010	0.000	0.000	0.000	0.000
66	D	66	GLU	-1	-0.910	-0.950	27.650	0.100	0.100	0.000	0.000	0.000	0.000
67	D	67	ASN	0	-0.066	-0.042	27.549	-0.016	-0.016	0.000	0.000	0.000	0.000
68	D	68	HIS	0	0.017	0.008	28.057	-0.003	-0.003	0.000	0.000	0.000	0.000
69	D	69	VAL	0	0.060	0.025	30.188	-0.007	-0.007	0.000	0.000	0.000	0.000
70	D	70	ARG	1	0.951	0.972	32.867	-0.099	-0.099	0.000	0.000	0.000	0.000
71	D	71	HIS	0	-0.049	-0.027	31.745	-0.007	-0.007	0.000	0.000	0.000	0.000
72	D	72	LEU	0	0.027	0.017	31.931	-0.004	-0.004	0.000	0.000	0.000	0.000
73	D	73	HIS	0	-0.052	-0.030	35.406	-0.006	-0.006	0.000	0.000	0.000	0.000
74	D	74	LYS	1	0.931	0.965	35.939	-0.085	-0.085	0.000	0.000	0.000	0.000
75	D	75	ARG	1	0.911	0.960	34.362	-0.079	-0.079	0.000	0.000	0.000	0.000
76	D	76	VAL	0	-0.016	-0.010	38.696	-0.003	-0.003	0.000	0.000	0.000	0.000
77	D	77	LEU	0	-0.063	-0.022	40.878	-0.003	-0.003	0.000	0.000	0.000	0.000
78	D	78	GLU	-1	-0.953	-0.978	40.319	0.062	0.062	0.000	0.000	0.000	0.000
79	D	79	SER	0	0.013	0.003	44.096	0.001	0.001	0.000	0.000	0.000	0.000
80	D	80	GLU	-1	-0.837	-0.911	43.605	0.047	0.047	0.000	0.000	0.000	0.000
81	D	81	GLU	-1	-0.954	-0.971	46.656	0.038	0.038	0.000	0.000	0.000	0.000
82	D	82	GLN	0	-0.170	-0.089	45.197	-0.001	-0.001	0.000	0.000	0.000	0.000
83	D	83	VAL	0	0.122	0.063	44.706	0.003	0.003	0.000	0.000	0.000	0.000
84	D	84	LEU	0	-0.008	-0.025	44.083	-0.001	-0.001	0.000	0.000	0.000	0.000
85	D	85	VAL	0	0.055	0.030	42.755	0.002	0.002	0.000	0.000	0.000	0.000
86	D	86	MET	0	0.063	0.070	40.889	0.003	0.003	0.000	0.000	0.000	0.000
87	D	87	TYR	0	-0.020	-0.007	39.307	0.003	0.003	0.000	0.000	0.000	0.000
88	D	88	HIS	0	0.001	-0.003	38.562	0.004	0.004	0.000	0.000	0.000	0.000
89	D	89	ARG	1	0.880	0.911	36.400	-0.053	-0.053	0.000	0.000	0.000	0.000
90	D	90	TYR	0	0.020	0.003	34.614	0.003	0.003	0.000	0.000	0.000	0.000
91	D	91	TRP	0	-0.009	0.002	33.781	0.007	0.007	0.000	0.000	0.000	0.000
92	D	92	GLU	-1	-0.938	-0.973	33.888	0.053	0.053	0.000	0.000	0.000	0.000
93	D	93	GLU	-1	-0.971	-0.983	30.217	0.088	0.088	0.000	0.000	0.000	0.000
94	D	94	TYR	0	-0.017	-0.029	28.573	0.010	0.010	0.000	0.000	0.000	0.000
95	D	95	SER	0	0.008	0.015	29.148	0.006	0.006	0.000	0.000	0.000	0.000
96	D	96	LYS	1	0.911	0.964	27.592	-0.064	-0.064	0.000	0.000	0.000	0.000
97	D	97	GLY	0	0.037	0.017	25.467	0.006	0.006	0.000	0.000	0.000	0.000
98	D	98	ALA	0	-0.009	-0.018	24.457	0.014	0.014	0.000	0.000	0.000	0.000
99	D	99	ASP	-1	-0.851	-0.922	24.911	0.083	0.083	0.000	0.000	0.000	0.000
100	D	100	TYR	0	-0.081	-0.040	21.652	0.002	0.002	0.000	0.000	0.000	0.000
101	D	101	MET	0	-0.012	0.000	20.236	0.029	0.029	0.000	0.000	0.000	0.000
102	D	102	ASP	-1	-0.799	-0.895	20.101	0.127	0.127	0.000	0.000	0.000	0.000
103	D	103	CYS	0	-0.100	-0.055	19.502	-0.005	-0.005	0.000	0.000	0.000	0.000
104	D	104	LEU	0	-0.021	-0.013	13.891	0.006	0.006	0.000	0.000	0.000	0.000
105	D	105	TYR	0	-0.008	-0.034	15.526	0.058	0.058	0.000	0.000	0.000	0.000
106	D	106	ARG	1	1.018	1.018	16.400	-0.079	-0.079	0.000	0.000	0.000	0.000
107	D	107	TYR	0	-0.025	-0.023	13.065	-0.011	-0.011	0.000	0.000	0.000	0.000
108	D	108	LEU	0	0.048	0.017	15.898	-0.019	-0.019	0.000	0.000	0.000	0.000
109	D	109	ASN	0	0.075	0.042	17.784	-0.011	-0.011	0.000	0.000	0.000	0.000
110	D	110	THR	0	-0.053	-0.026	18.210	-0.024	-0.024	0.000	0.000	0.000	0.000
111	D	111	GLN	0	-0.023	-0.027	16.259	-0.016	-0.016	0.000	0.000	0.000	0.000
112	D	112	PHE	0	0.007	0.017	18.291	-0.002	-0.002	0.000	0.000	0.000	0.000
113	D	113	ILE	0	0.017	0.011	20.024	-0.008	-0.008	0.000	0.000	0.000	0.000
114	D	114	LYS	1	0.895	0.968	20.148	-0.037	-0.037	0.000	0.000	0.000	0.000
115	D	115	LYS	1	0.896	0.955	23.439	-0.104	-0.104	0.000	0.000	0.000	0.000
116	D	116	ASN	0	0.000	0.006	25.052	-0.005	-0.005	0.000	0.000	0.000	0.000
117	D	135	PRO	0	0.006	-0.007	31.238	-0.001	-0.001	0.000	0.000	0.000	0.000
118	D	136	LEU	0	-0.087	-0.041	24.610	0.003	0.003	0.000	0.000	0.000	0.000
119	D	137	MET	0	0.036	0.028	27.420	-0.007	-0.007	0.000	0.000	0.000	0.000
120	D	138	GLU	-1	-0.910	-0.958	24.358	0.088	0.088	0.000	0.000	0.000	0.000
121	D	139	ILE	0	-0.020	-0.021	20.756	0.000	0.000	0.000	0.000	0.000	0.000
122	D	140	GLY	0	0.029	0.014	23.997	-0.001	-0.001	0.000	0.000	0.000	0.000
123	D	141	GLU	-1	-0.914	-0.963	26.328	0.066	0.066	0.000	0.000	0.000	0.000
124	D	142	LEU	0	-0.019	-0.016	25.676	-0.003	-0.003	0.000	0.000	0.000	0.000
125	D	143	ALA	0	0.021	0.005	26.892	-0.003	-0.003	0.000	0.000	0.000	0.000
126	D	144	LEU	0	-0.006	-0.004	28.750	-0.006	-0.006	0.000	0.000	0.000	0.000
127	D	145	ASP	-1	-0.865	-0.940	31.792	0.067	0.067	0.000	0.000	0.000	0.000
128	D	146	MET	0	-0.059	-0.032	29.644	-0.002	-0.002	0.000	0.000	0.000	0.000
129	D	147	TRP	0	-0.002	-0.009	32.904	-0.002	-0.002	0.000	0.000	0.000	0.000
130	D	148	ARG	1	0.938	0.974	34.682	-0.061	-0.061	0.000	0.000	0.000	0.000
131	D	149	LYS	1	0.838	0.945	35.309	-0.081	-0.081	0.000	0.000	0.000	0.000
132	D	150	LEU	0	-0.074	-0.031	36.751	-0.002	-0.002	0.000	0.000	0.000	0.000
133	D	151	MET	0	0.001	0.014	38.343	-0.002	-0.002	0.000	0.000	0.000	0.000
134	D	152	VAL	0	0.038	0.013	40.527	-0.003	-0.003	0.000	0.000	0.000	0.000
135	D	153	GLU	-1	-0.811	-0.912	39.523	0.066	0.066	0.000	0.000	0.000	0.000
136	D	154	PRO	0	-0.027	-0.030	42.389	-0.003	-0.003	0.000	0.000	0.000	0.000
137	D	155	LEU	0	-0.038	0.004	44.675	-0.002	-0.002	0.000	0.000	0.000	0.000
138	D	156	GLN	0	-0.045	-0.030	44.678	-0.003	-0.003	0.000	0.000	0.000	0.000
139	D	157	ALA	0	-0.052	-0.018	47.524	-0.002	-0.002	0.000	0.000	0.000	0.000
140	D	158	ILE	0	-0.010	0.005	49.079	-0.001	-0.001	0.000	0.000	0.000	0.000
141	D	159	LEU	0	-0.073	-0.032	51.171	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:1:MET)