FMO DATABASE

FMODB ID: VQ581

Calculation Name: 2NWI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NWI

Chain ID: A

ChEMBL ID:

UniProt ID: O28875

Base Structure: X-ray

Registration Date: 2023-09-21

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	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1686296.993963
FMO2-HF: Nuclear repulsion	1621447.138401
FMO2-HF: Total energy	-64849.855562
FMO2-MP2: Total energy	-65040.977111

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:LEU)

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

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.
-12.443	-2.201	9.13	-6.091	-13.279	-0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.028

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	A	3	ALA	0	0.029	-0.014	3.352	-2.113	1.369	0.020	-1.877	-1.625	0.006
4	A	4	ILE	0	0.066	0.036	5.906	0.280	0.280	0.000	0.000	0.000	0.000
5	A	5	HIS	0	0.034	0.010	2.454	-4.151	-1.607	4.097	-2.308	-4.332	-0.023
6	A	6	ARG	1	0.958	0.973	2.301	-1.723	0.188	2.377	-0.952	-3.335	0.004
7	A	7	ILE	0	0.001	0.001	4.251	-0.184	-0.015	0.001	-0.043	-0.127	0.000
8	A	8	LEU	0	-0.009	-0.007	6.407	0.035	0.035	0.000	0.000	0.000	0.000
9	A	9	MET	0	-0.022	0.001	3.307	-1.394	-0.481	0.650	-0.356	-1.207	-0.005
10	A	10	THR	0	-0.015	0.002	6.818	0.036	0.036	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.042	0.012	9.345	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.834	-0.913	12.060	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.030	0.023	15.163	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.083	-0.051	15.911	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.102	0.042	11.974	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.004	0.002	15.149	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.011	-0.001	18.097	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.005	0.009	11.594	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.011	0.007	13.554	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.855	-0.925	15.182	-0.062	-0.062	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.055	-0.011	15.840	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.043	-0.021	11.602	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.033	-0.029	14.658	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.027	-0.010	16.974	0.016	0.016	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.877	0.956	19.821	0.080	0.080	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.867	0.916	20.866	0.021	0.021	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.053	-0.033	18.398	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.865	-0.921	21.518	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.061	-0.032	21.995	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.778	-0.853	23.012	0.035	0.035	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.034	-0.040	23.721	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.002	0.019	22.967	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.828	-0.916	26.021	0.059	0.059	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.056	0.026	26.848	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.851	0.923	29.355	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.002	0.005	30.923	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.005	0.004	28.311	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.901	0.939	32.734	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.033	-0.011	31.387	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.779	-0.887	29.846	0.057	0.057	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.898	0.933	31.747	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.923	-0.959	25.698	0.081	0.081	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.010	0.002	25.897	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.022	-0.011	28.016	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.819	-0.898	28.535	0.051	0.051	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.090	-0.022	21.798	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.045	-0.045	25.307	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.904	-0.940	27.593	0.029	0.029	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.148	-0.072	30.490	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.836	-0.907	33.070	0.030	0.030	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.886	-0.961	34.679	0.044	0.044	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.067	-0.033	35.461	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.794	-0.890	34.478	0.027	0.027	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.854	-0.919	34.264	0.033	0.033	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.045	-0.032	28.280	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.058	-0.044	27.972	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.010	-0.006	23.898	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.820	0.908	24.782	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.024	0.028	21.136	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.045	-0.032	20.498	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.034	-0.047	18.889	0.008	0.008	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.028	-0.013	16.125	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.830	0.881	17.649	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.075	0.050	17.636	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.021	-0.014	18.818	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.040	0.014	21.764	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.848	-0.917	16.823	0.030	0.030	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.004	-0.001	15.926	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.016	-0.021	12.718	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.008	-0.015	12.478	0.012	0.012	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.844	0.922	14.436	-0.122	-0.122	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.017	-0.007	15.339	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.013	0.007	17.645	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.034	-0.015	19.742	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.052	0.027	21.777	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.003	-0.010	25.165	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.055	0.058	27.744	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.031	0.004	30.952	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.791	0.870	33.844	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.752	0.869	29.578	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.029	-0.002	30.292	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.803	-0.890	34.242	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.030	-0.004	36.376	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.068	0.031	37.812	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.007	0.003	28.076	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.898	0.937	33.189	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.856	-0.916	34.420	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.793	-0.868	32.454	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.024	-0.003	27.719	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.003	-0.013	31.369	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.837	0.906	33.792	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.017	0.008	30.207	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.863	-0.927	28.967	0.010	0.010	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.028	-0.008	29.176	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.021	-0.020	23.688	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.141	0.055	23.149	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.001	0.007	23.149	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.941	0.963	23.904	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.010	0.011	27.205	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	MET	0	0.023	-0.001	22.770	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.965	0.995	24.124	0.027	0.027	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.847	0.922	28.827	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	HIS	1	0.777	0.872	31.388	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.006	0.009	31.113	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.019	-0.016	27.826	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.909	-0.928	27.975	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.045	-0.038	24.690	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.860	0.915	22.544	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.869	0.932	16.886	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.819	-0.870	18.635	0.033	0.033	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.003	-0.012	12.133	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.895	0.950	15.509	-0.077	-0.077	0.000	0.000	0.000	0.000
113	A	113	TRP	0	-0.017	-0.022	11.208	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.042	-0.040	8.204	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.875	0.933	7.091	-0.247	-0.247	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.017	-0.007	2.507	-0.606	-0.100	0.517	-0.185	-0.837	-0.001
117	A	117	GLU	-1	-0.750	-0.850	5.925	0.271	0.271	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.952	-0.975	8.497	0.569	0.569	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.012	-0.007	11.309	-0.078	-0.078	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.764	-0.894	13.398	0.198	0.198	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.043	-0.027	17.041	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.013	-0.014	19.385	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.056	0.037	14.002	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.009	-0.003	15.579	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.907	0.938	16.533	-0.150	-0.150	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.803	-0.838	18.994	0.102	0.102	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.014	-0.009	13.239	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.018	0.009	16.947	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.071	-0.025	11.676	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.026	-0.008	14.552	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.843	-0.907	8.212	1.235	1.235	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.973	0.967	11.546	-0.318	-0.318	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.812	0.888	4.238	-2.858	-2.720	-0.001	-0.019	-0.118	0.000
134	A	134	VAL	0	-0.009	-0.017	7.909	-0.099	-0.099	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.008	0.004	3.810	-0.186	0.066	0.002	-0.039	-0.216	0.000
136	A	136	SER	0	-0.013	0.011	6.560	-0.058	-0.058	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.803	0.869	9.360	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.008	0.009	11.368	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.042	-0.049	14.361	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.056	0.041	17.120	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.020	-0.010	20.604	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.014	0.014	22.635	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.025	-0.011	25.364	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.830	0.892	28.536	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.008	-0.005	29.327	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.975	0.999	29.506	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.058	0.041	24.540	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.055	-0.018	26.134	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.010	-0.025	22.726	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.012	0.016	19.550	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.007	-0.017	16.979	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.029	0.020	15.044	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.815	-0.893	12.494	0.022	0.022	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.032	0.016	11.057	0.011	0.011	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.014	-0.020	7.737	-0.041	-0.041	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.051	0.037	8.373	0.099	0.099	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.031	-0.020	2.280	-0.748	-0.421	1.467	-0.312	-1.482	-0.001
158	A	158	GLU	-1	-0.808	-0.906	6.515	0.067	0.067	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.792	0.903	9.438	-0.190	-0.190	0.000	0.000	0.000	0.000
160	A	160	PHE	0	-0.037	-0.011	7.148	-0.094	-0.094	0.000	0.000	0.000	0.000

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