FMO DATABASE

FMODB ID: 4JV3N

Calculation Name: 1WWI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WWI

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SI95

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	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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1432128.220544
FMO2-HF: Nuclear repulsion	1373794.014565
FMO2-HF: Total energy	-58334.205979
FMO2-MP2: Total energy	-58506.905531

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.
-17.735	-9.767	12.248	-5.467	-14.748	-0.021

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 : -0.029 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	MET	0	-0.002	0.020	3.080	-0.388	2.385	0.017	-1.299	-1.491	0.002
4	A	4	LYS	1	0.944	0.972	2.980	-2.015	-0.303	0.247	-0.877	-1.081	-0.009
5	A	5	VAL	0	0.050	0.019	2.267	-0.166	0.051	1.449	-0.291	-1.376	0.000
6	A	6	ALA	0	0.023	0.005	4.014	0.476	0.593	0.004	-0.017	-0.105	0.000
7	A	7	GLU	-1	-0.864	-0.932	6.782	-2.537	-2.537	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.062	0.016	2.265	-0.342	0.750	1.246	-0.446	-1.892	-0.001
9	A	9	GLU	-1	-0.892	-0.957	6.811	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.834	0.916	8.809	0.974	0.974	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.011	-0.007	9.664	0.135	0.135	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.037	0.018	8.388	0.131	0.131	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.977	1.003	12.424	0.459	0.459	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.010	-0.003	14.711	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.007	0.003	15.273	0.034	0.034	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.069	-0.032	16.466	0.037	0.037	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.030	0.025	17.630	0.040	0.040	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.072	-0.033	14.511	0.037	0.037	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.990	-0.987	13.188	0.060	0.060	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.035	-0.028	8.187	0.060	0.060	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.763	-0.881	10.072	0.830	0.830	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.920	0.946	6.267	0.241	0.241	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.054	-0.028	5.862	0.769	0.769	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.822	-0.891	8.105	1.977	1.977	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.034	-0.015	3.127	-0.446	0.203	0.071	-0.171	-0.549	-0.001
26	A	26	LYS	1	0.896	0.947	2.670	-10.729	-8.668	5.823	-3.525	-4.359	0.006
27	A	27	ARG	1	0.835	0.904	3.614	-0.583	-3.518	-0.020	3.288	-0.334	-0.001
28	A	28	VAL	0	0.053	0.030	6.499	-0.643	-0.643	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.010	-0.002	2.474	-5.213	-3.758	3.407	-1.961	-2.901	-0.017
30	A	30	ASP	-1	-0.882	-0.946	4.616	3.191	3.468	-0.001	-0.038	-0.238	0.000
31	A	31	PHE	0	-0.034	-0.005	5.991	-0.730	-0.730	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.030	-0.003	7.721	-0.331	-0.331	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.911	0.965	5.273	-1.531	-1.531	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.003	-0.002	7.348	-0.089	-0.089	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.838	0.929	10.465	-0.351	-0.351	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.018	0.011	9.233	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.026	-0.042	11.124	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.874	-0.947	12.697	0.104	0.104	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.089	-0.032	14.736	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.025	0.000	13.398	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.052	0.039	16.944	0.022	0.022	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.084	-0.042	18.818	0.025	0.025	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.017	0.005	20.022	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.769	-0.886	20.957	-0.153	-0.153	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.933	0.971	22.649	0.071	0.071	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.062	-0.052	24.544	0.033	0.033	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.012	0.019	25.121	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.889	0.940	25.210	0.116	0.116	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.060	-0.012	28.867	0.015	0.015	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.106	-0.059	29.237	0.014	0.014	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.023	-0.005	31.977	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.725	0.839	26.725	0.205	0.205	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.916	-0.966	27.652	-0.192	-0.192	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.033	0.015	23.380	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.006	-0.009	20.042	0.017	0.017	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.009	-0.022	22.617	-0.043	-0.043	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.875	-0.957	21.507	-0.414	-0.414	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.049	-0.036	22.994	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.737	-0.811	23.278	-0.209	-0.209	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.013	-0.003	17.378	0.019	0.019	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.026	0.002	19.794	0.012	0.012	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.004	-0.002	19.161	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.020	0.012	21.868	0.010	0.010	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.990	0.974	23.716	0.118	0.118	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.059	0.033	24.167	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.043	0.022	16.815	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.020	0.002	20.103	-0.078	-0.078	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.949	-0.979	22.292	-0.206	-0.206	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.012	-0.004	17.335	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.008	0.003	16.874	-0.052	-0.052	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.048	-0.026	18.894	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.801	-0.869	20.322	-0.285	-0.285	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.015	-0.003	13.051	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.858	0.926	17.575	0.538	0.538	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.916	0.957	19.229	0.323	0.323	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.071	-0.003	16.995	0.025	0.025	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.926	-0.958	17.688	-0.557	-0.557	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.069	-0.041	12.141	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.010	-0.011	14.615	-0.058	-0.058	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.007	0.007	9.055	-0.088	-0.088	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.930	-0.970	9.458	-2.014	-2.014	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.056	0.007	9.742	-0.386	-0.386	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.834	0.907	8.349	1.738	1.738	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.011	0.014	4.467	-0.021	0.104	-0.001	-0.024	-0.099	0.000
85	A	85	VAL	0	0.036	0.023	4.529	-1.217	-1.191	-0.001	-0.017	-0.007	0.000
86	A	86	LEU	0	-0.002	-0.011	6.908	0.467	0.467	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.820	-0.893	5.077	-1.892	-1.892	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.090	-0.042	3.360	0.547	0.841	0.008	-0.081	-0.221	0.000
89	A	89	LEU	0	0.000	-0.021	4.719	0.994	1.099	-0.001	-0.008	-0.095	0.000
90	A	90	ALA	0	-0.001	0.013	8.286	0.331	0.331	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.069	-0.020	6.804	0.257	0.257	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.076	-0.030	8.865	0.259	0.259	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.007	-0.007	11.808	-0.080	-0.080	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.021	0.021	15.264	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.024	0.005	16.392	0.040	0.040	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.886	-0.951	18.692	-0.103	-0.103	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.120	-0.037	21.793	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.932	-0.949	19.704	-0.364	-0.364	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.030	-0.028	17.049	0.017	0.017	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.029	0.017	20.202	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.885	-0.970	20.427	-0.634	-0.634	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.927	-0.963	20.079	-0.512	-0.512	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.012	0.002	17.597	-0.043	-0.043	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.971	0.980	14.820	0.790	0.790	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.034	-0.037	15.209	-0.220	-0.220	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.015	0.030	16.569	-0.075	-0.075	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.007	-0.002	11.981	-0.068	-0.068	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.009	0.002	10.739	-0.130	-0.130	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.824	-0.912	11.741	-0.784	-0.784	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.024	0.012	13.768	0.089	0.089	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.008	0.004	8.335	0.104	0.104	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.020	0.001	10.179	0.100	0.100	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.004	-0.004	11.498	0.173	0.173	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.021	-0.014	11.222	0.151	0.151	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.007	0.006	8.041	0.192	0.192	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.016	-0.003	11.016	0.159	0.159	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.007	-0.001	14.510	0.088	0.088	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.022	-0.050	11.739	0.074	0.074	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.015	-0.002	13.145	0.091	0.091	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.738	0.810	14.716	0.260	0.260	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.010	0.017	17.269	0.019	0.019	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.007	-0.016	13.406	0.019	0.019	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.920	0.966	17.454	0.057	0.057	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.934	-0.974	19.508	0.032	0.032	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.108	-0.035	18.886	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.922	-0.978	21.512	0.209	0.209	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.002	0.006	22.154	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.037	-0.012	23.603	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.043	0.003	19.295	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.985	0.977	19.047	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.010	0.012	15.819	-0.045	-0.045	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.010	0.016	14.005	0.036	0.036	0.000	0.000	0.000	0.000
133	A	133	GLN	0	0.022	0.002	14.285	0.105	0.105	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.015	-0.029	12.793	-0.060	-0.060	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.883	-0.953	14.616	0.473	0.473	0.000	0.000	0.000	0.000
136	A	136	HIS	0	0.000	-0.001	16.840	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.055	0.051	10.810	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.923	-0.948	14.529	0.734	0.734	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.839	0.927	16.562	-0.391	-0.391	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.043	0.026	15.357	-0.064	-0.064	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.799	-0.885	12.327	1.111	1.111	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.901	0.950	16.165	-0.520	-0.520	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.010	0.010	19.477	-0.048	-0.048	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.023	-0.002	14.028	-0.034	-0.034	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.002	0.004	16.778	-0.060	-0.060	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.067	-0.014	18.962	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.041	-0.023	20.810	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.021	0.029	15.763	-0.008	-0.008	0.000	0.000	0.000	0.000

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