FMO DATABASE

FMODB ID: NNG3Q

Calculation Name: 1WNA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WNA

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SI52

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	127
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1065475.94106
FMO2-HF: Nuclear repulsion	1017543.839358
FMO2-HF: Total energy	-47932.101702
FMO2-MP2: Total energy	-48072.481564

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-15.916	-6.901	16.209	-7.682	-17.543	-0.037

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / 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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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	3	ARG	1	0.842	0.907	2.794	-1.868	0.932	0.428	-1.428	-1.801	-0.005
4	A	4	VAL	0	0.004	0.007	4.901	0.522	0.614	-0.001	-0.011	-0.079	0.000
5	A	5	GLY	0	0.047	0.018	8.319	0.096	0.096	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.039	-0.035	10.385	-0.129	-0.129	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.880	0.915	10.057	0.506	0.506	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.016	-0.011	13.176	0.005	0.005	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.003	0.019	15.356	0.023	0.023	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.035	0.031	15.981	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.994	0.984	17.047	0.096	0.096	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.056	0.029	15.820	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.004	-0.011	12.502	-0.064	-0.064	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.027	0.005	13.117	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.952	-0.974	15.252	-0.122	-0.122	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.009	-0.002	12.061	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.013	-0.002	9.494	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.860	0.914	11.854	0.084	0.084	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.011	0.004	14.302	0.040	0.040	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.042	-0.016	9.093	0.035	0.035	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.071	-0.027	10.987	0.107	0.107	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.034	0.016	12.130	0.060	0.060	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.004	-0.008	15.515	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.086	-0.032	10.628	0.030	0.030	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.992	0.991	14.812	-0.174	-0.174	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.027	-0.035	11.649	0.040	0.040	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.016	-0.018	14.979	0.011	0.011	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.915	-0.937	15.529	0.243	0.243	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.036	0.005	11.105	0.035	0.035	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.877	0.951	10.824	-0.490	-0.490	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.019	0.007	9.765	0.083	0.083	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.004	-0.023	8.334	-0.100	-0.100	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.016	0.022	9.966	0.088	0.088	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.015	-0.011	7.316	0.014	0.014	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.018	-0.010	11.858	-0.077	-0.077	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.810	-0.912	15.153	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.060	-0.030	16.971	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.064	-0.039	19.892	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.908	-0.952	22.981	0.021	0.021	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.907	0.963	25.940	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.818	0.843	19.396	-0.118	-0.118	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.867	-0.954	23.590	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.048	0.019	23.995	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.021	0.010	19.752	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.885	0.943	15.491	0.097	0.097	0.000	0.000	0.000	0.000
46	A	46	TYR	0	0.017	0.000	14.230	0.032	0.032	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.026	0.000	8.879	-0.081	-0.081	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.023	-0.015	8.346	0.045	0.045	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.042	0.026	3.239	-0.764	-0.147	0.789	-0.269	-1.136	0.001
50	A	50	LEU	0	-0.037	-0.021	5.366	-0.233	-0.233	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.007	-0.017	5.432	-0.249	-0.249	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.021	-0.052	7.236	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.035	0.029	8.862	-0.046	-0.046	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.895	0.935	9.421	-0.442	-0.442	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.964	0.994	5.243	-0.409	-0.409	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.783	-0.863	2.646	-1.568	-0.254	0.716	-0.556	-1.475	-0.001
57	A	57	LEU	0	-0.035	-0.018	2.374	-3.117	-0.990	2.927	-2.666	-2.388	-0.028
58	A	58	LEU	0	0.009	-0.003	2.464	-0.851	-0.507	5.075	-1.281	-4.138	-0.001
59	A	59	VAL	0	0.001	0.002	4.183	-1.134	-1.053	0.004	-0.044	-0.041	0.000
60	A	60	PRO	0	0.001	0.005	7.599	0.302	0.302	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.723	-0.855	8.722	-0.160	-0.160	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.021	0.000	12.154	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.017	-0.014	11.731	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.043	0.017	16.438	0.013	0.013	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.022	0.003	19.485	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.023	0.023	19.628	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.044	-0.027	16.192	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.058	0.038	21.602	0.013	0.013	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.012	-0.011	22.832	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.005	-0.023	20.193	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.909	-0.948	20.394	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.906	-0.956	22.343	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.010	-0.008	18.434	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.024	-0.006	16.625	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.054	0.027	18.383	0.024	0.024	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.820	-0.915	19.894	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.050	-0.008	12.648	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.014	-0.011	16.053	0.023	0.023	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.042	0.022	17.421	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.031	-0.020	14.717	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.003	-0.019	11.849	0.016	0.016	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.023	-0.007	15.715	0.018	0.018	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.027	-0.002	19.018	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.041	-0.012	16.033	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.000	-0.004	17.851	0.020	0.020	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.020	0.008	14.848	0.014	0.014	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.955	0.956	16.605	-0.172	-0.172	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.844	0.921	15.168	-0.324	-0.324	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.066	0.034	14.581	0.041	0.041	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.004	-0.010	13.382	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.723	-0.795	14.282	0.202	0.202	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.003	0.002	11.928	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.016	0.009	14.055	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.023	-0.009	12.098	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.055	0.019	15.250	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.051	0.005	15.831	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.052	-0.025	16.348	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.903	-0.943	13.796	-0.172	-0.172	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.019	0.012	11.570	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.039	-0.044	9.881	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.068	0.040	9.056	-0.147	-0.147	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.024	-0.010	7.634	-0.106	-0.106	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.041	-0.035	5.253	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.842	-0.905	4.247	-2.314	-2.235	-0.001	-0.019	-0.059	0.000
105	A	105	LEU	0	-0.046	0.003	5.580	-0.063	-0.063	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.029	0.017	3.730	-1.440	-1.166	0.003	-0.091	-0.186	-0.001
107	A	107	PRO	0	0.011	-0.009	2.199	-1.312	-0.420	4.336	-1.485	-3.744	0.001
108	A	108	GLU	-1	-0.924	-0.962	3.430	1.762	1.630	0.031	0.651	-0.549	-0.001
109	A	109	GLU	-1	-0.936	-0.973	6.622	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.017	-0.001	2.353	-0.444	-0.113	1.904	-0.461	-1.775	-0.002
111	A	111	LEU	0	0.043	0.014	5.200	-0.241	-0.042	-0.001	-0.020	-0.178	0.000
112	A	112	LYS	1	0.952	0.980	6.461	-0.647	-0.650	-0.001	-0.002	0.006	0.000
113	A	113	ARG	1	0.945	0.972	8.834	-0.317	-0.317	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	-0.007	7.300	-0.156	-0.156	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.058	-0.029	9.556	-0.171	-0.171	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.068	-0.013	11.798	-0.098	-0.098	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.038	-0.026	12.972	-0.061	-0.061	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.043	-0.002	12.870	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.002	0.011	14.962	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.023	-0.026	17.492	0.021	0.021	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.037	-0.014	17.246	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.849	-0.915	19.585	0.131	0.131	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.007	-0.023	18.656	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.033	0.004	20.248	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.061	-0.028	20.731	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.079	-0.063	18.051	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.043	0.004	21.340	-0.016	-0.016	0.000	0.000	0.000	0.000

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