FMO DATABASE

FMODB ID: R8LQ8

Calculation Name: 2NWU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NWU

Chain ID: A

ChEMBL ID:

UniProt ID: Q97Z89

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	OptAll
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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1228617.014081
FMO2-HF: Nuclear repulsion	1175511.530412
FMO2-HF: Total energy	-53105.483669
FMO2-MP2: Total energy	-53261.816313

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:ASP)

Summations of interaction energy for fragment #1(A:2:ASP)

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.
-88.189	-85.614	35.576	-18.443	-19.708	0.14

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.808 / q_NPA : -0.901

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	4	VAL	0	-0.007	0.014	3.884	-2.076	-0.028	-0.021	-1.112	-0.916	0.002
4	A	5	MET	0	-0.009	-0.012	7.156	-1.546	-1.546	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.001	-0.002	9.743	-0.517	-0.517	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.002	0.004	13.412	-0.460	-0.460	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.005	-0.006	16.182	-0.392	-0.392	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.814	-0.888	19.913	11.786	11.786	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.011	-0.013	23.077	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.846	0.910	25.833	-10.618	-10.618	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.046	0.003	29.149	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.006	0.016	32.143	-0.169	-0.169	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.839	-0.905	27.656	10.706	10.706	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.758	-0.856	29.942	10.070	10.070	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.074	0.024	24.221	0.237	0.237	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.014	-0.019	25.050	0.701	0.701	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.884	0.927	25.949	-9.307	-9.307	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.011	0.002	21.942	0.224	0.224	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.034	0.013	20.270	0.552	0.552	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.008	0.016	21.342	0.457	0.457	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.028	-0.015	22.968	0.207	0.207	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.020	-0.004	16.741	0.317	0.317	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.007	-0.021	18.479	0.719	0.719	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.040	-0.009	19.861	0.056	0.056	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.025	-0.030	17.918	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.026	-0.028	10.282	0.776	0.776	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.900	-0.943	13.712	15.700	15.700	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.012	-0.010	12.522	1.363	1.363	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.775	-0.883	8.954	28.595	28.595	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.835	0.906	11.310	-22.164	-22.164	0.000	0.000	0.000	0.000
31	A	32	MET	0	-0.009	-0.008	14.161	0.518	0.518	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.042	-0.021	14.846	0.582	0.582	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.006	-0.003	17.770	-0.099	-0.099	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.832	0.901	19.813	-12.665	-12.665	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.854	0.915	22.344	-10.492	-10.492	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.873	-0.911	21.806	12.755	12.755	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.082	0.048	25.550	-0.281	-0.281	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.014	-0.008	28.713	0.070	0.070	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.023	-0.003	25.473	-0.080	-0.080	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.838	-0.906	24.256	10.814	10.814	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.004	-0.010	18.371	0.030	0.030	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.005	0.011	19.193	0.274	0.274	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.013	0.003	13.245	0.353	0.353	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.009	0.005	14.364	-0.383	-0.383	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.817	-0.905	8.526	25.801	25.801	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.001	0.002	8.624	-1.792	-1.792	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.864	0.916	1.886	-91.268	-94.471	17.481	-7.134	-7.145	0.071
48	A	49	THR	0	-0.058	-0.036	4.138	6.527	6.615	0.000	-0.045	-0.043	0.000
49	A	50	LEU	0	0.066	0.036	5.110	-4.530	-4.530	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.918	0.957	7.405	-33.762	-33.762	0.000	0.000	0.000	0.000
51	A	52	SER	0	0.015	0.006	8.743	-2.359	-2.359	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.016	0.011	9.836	-1.643	-1.643	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.002	-0.007	12.793	-0.896	-0.896	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.817	0.927	15.287	-16.645	-16.645	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.044	0.020	15.177	-0.810	-0.810	0.000	0.000	0.000	0.000
56	A	57	HIS	0	-0.017	-0.005	15.418	-1.145	-1.145	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.964	0.987	17.280	-13.410	-13.410	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.014	0.000	20.372	-0.754	-0.754	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.025	-0.011	18.050	-0.671	-0.671	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.709	0.831	18.209	-16.882	-16.882	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.032	-0.013	23.751	-0.369	-0.369	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.886	-0.946	25.521	10.620	10.620	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.863	0.928	26.227	-10.743	-10.743	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.019	0.022	23.130	-0.055	-0.055	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.015	0.010	21.200	0.341	0.341	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.725	-0.843	22.094	13.031	13.031	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.041	-0.014	23.584	0.166	0.166	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.047	0.020	19.246	0.252	0.252	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.804	0.877	18.071	-15.856	-15.856	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.926	0.964	19.109	-11.319	-11.319	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.068	-0.041	19.043	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.002	0.000	13.765	0.369	0.369	0.000	0.000	0.000	0.000
73	A	74	MET	0	0.001	0.009	14.862	1.420	1.420	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.889	0.947	16.565	-13.288	-13.288	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.045	0.032	14.903	-0.542	-0.542	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.075	-0.035	11.502	1.229	1.229	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.945	-0.948	12.074	16.781	16.781	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.040	0.006	11.284	-1.168	-1.168	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.048	-0.012	6.024	-3.207	-3.207	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.020	-0.004	5.902	5.443	5.443	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.008	0.008	7.931	-2.523	-2.523	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.007	-0.002	9.890	0.750	0.750	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.002	-0.009	12.290	-1.332	-1.332	0.000	0.000	0.000	0.000
84	A	85	MET	0	-0.010	-0.009	15.709	0.027	0.027	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.017	0.016	18.257	-0.215	-0.215	0.000	0.000	0.000	0.000
86	A	87	HIS	0	0.041	0.012	20.688	0.088	0.088	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.836	0.904	23.572	-11.586	-11.586	0.000	0.000	0.000	0.000
88	A	89	GLN	0	0.017	0.001	24.517	0.016	0.016	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.012	0.012	26.111	-0.200	-0.200	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.050	0.023	22.385	-0.050	-0.050	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.026	-0.017	24.364	0.095	0.095	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.056	-0.016	26.735	-0.278	-0.278	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.018	0.016	25.356	-0.189	-0.189	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.009	-0.005	25.675	0.237	0.237	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.009	0.004	19.213	0.103	0.103	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.033	-0.011	23.304	-0.153	-0.153	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.020	-0.002	17.320	0.190	0.190	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.016	-0.003	21.281	-0.736	-0.736	0.000	0.000	0.000	0.000
99	A	109	ALA	0	-0.007	-0.009	22.419	-0.156	-0.156	0.000	0.000	0.000	0.000
100	A	110	ILE	0	-0.009	0.006	17.469	0.056	0.056	0.000	0.000	0.000	0.000
101	A	111	LYS	1	0.856	0.924	15.723	-13.889	-13.889	0.000	0.000	0.000	0.000
102	A	112	PHE	0	0.024	0.005	12.592	0.123	0.123	0.000	0.000	0.000	0.000
103	A	113	TYR	0	0.020	-0.003	9.230	-1.016	-1.016	0.000	0.000	0.000	0.000
104	A	114	ILE	0	-0.023	-0.012	5.824	0.323	0.323	0.000	0.000	0.000	0.000
105	A	115	GLU	-1	-0.830	-0.902	2.985	32.664	33.681	0.174	-0.510	-0.680	-0.001
106	A	116	TYR	0	-0.010	-0.038	2.323	-2.074	2.648	7.147	-5.925	-5.944	0.014
107	A	117	GLN	0	-0.042	-0.023	1.969	-33.071	-35.757	10.783	-3.502	-4.594	0.053
108	A	118	ASN	0	-0.025	-0.013	4.882	-7.105	-7.108	-0.001	-0.008	0.012	0.000
109	A	119	PRO	0	0.030	0.022	7.635	-1.321	-1.321	0.000	0.000	0.000	0.000
110	A	120	LYS	1	0.915	0.915	8.939	-21.800	-21.800	0.000	0.000	0.000	0.000
111	A	121	GLU	-1	-0.827	-0.898	9.322	32.032	32.032	0.000	0.000	0.000	0.000
112	A	122	ILE	0	0.023	0.013	6.833	-1.815	-1.815	0.000	0.000	0.000	0.000
113	A	123	VAL	0	0.003	0.001	10.843	-2.252	-2.252	0.000	0.000	0.000	0.000
114	A	124	ASP	-1	-0.761	-0.869	14.165	17.702	17.702	0.000	0.000	0.000	0.000
115	A	125	TRP	0	0.026	0.044	10.451	-0.514	-0.514	0.000	0.000	0.000	0.000
116	A	126	LEU	0	-0.006	-0.003	12.366	-1.703	-1.703	0.000	0.000	0.000	0.000
117	A	127	ALA	0	-0.001	0.001	15.668	-1.333	-1.333	0.000	0.000	0.000	0.000
118	A	128	PRO	0	0.029	0.034	18.436	-0.121	-0.121	0.000	0.000	0.000	0.000
119	A	129	LYS	1	0.781	0.885	20.398	-12.474	-12.474	0.000	0.000	0.000	0.000
120	A	130	THR	0	-0.055	-0.035	23.267	-0.318	-0.318	0.000	0.000	0.000	0.000
121	A	131	ALA	0	0.029	0.002	26.619	-0.193	-0.193	0.000	0.000	0.000	0.000
122	A	132	HIS	0	0.003	-0.006	30.149	-0.195	-0.195	0.000	0.000	0.000	0.000
123	A	133	GLY	0	0.036	0.030	30.154	-0.192	-0.192	0.000	0.000	0.000	0.000
124	A	134	VAL	0	0.002	0.009	28.538	0.115	0.115	0.000	0.000	0.000	0.000
125	A	135	PRO	0	0.012	-0.007	23.511	-0.069	-0.069	0.000	0.000	0.000	0.000
126	A	136	LEU	0	-0.010	-0.001	24.750	-0.331	-0.331	0.000	0.000	0.000	0.000
127	A	137	TRP	0	-0.066	-0.036	18.396	-0.488	-0.488	0.000	0.000	0.000	0.000
128	A	138	ASP	-1	-0.847	-0.928	20.309	15.820	15.820	0.000	0.000	0.000	0.000
129	A	139	ASN	0	-0.035	-0.009	15.358	-0.487	-0.487	0.000	0.000	0.000	0.000
130	A	140	PRO	0	0.034	0.013	14.388	-0.263	-0.263	0.000	0.000	0.000	0.000
131	A	141	VAL	0	-0.027	-0.021	10.850	0.518	0.518	0.000	0.000	0.000	0.000
132	A	142	PRO	0	0.021	0.017	7.841	-0.446	-0.446	0.000	0.000	0.000	0.000
133	A	143	PRO	0	0.048	0.031	6.798	-0.211	-0.211	0.000	0.000	0.000	0.000
134	A	144	ASP	-1	-0.893	-0.913	3.650	56.638	57.230	0.013	-0.207	-0.398	0.001

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