FMO DATABASE

FMODB ID: YVGQ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1438285.523949
FMO2-HF: Nuclear repulsion	1379950.283049
FMO2-HF: Total energy	-58335.240901
FMO2-MP2: Total energy	-58507.949535

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.
-16.496	-7.802	11.284	-5.802	-14.173	-0.017

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 : -0.016 / q_NPA : -0.010

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	-0.030	0.006	2.944	-0.408	2.321	0.044	-1.287	-1.487	0.003
4	A	4	LYS	1	0.806	0.881	3.009	-1.466	0.416	0.319	-0.980	-1.221	-0.010
5	A	5	VAL	0	0.030	0.011	2.441	-0.192	0.084	1.238	-0.273	-1.241	-0.001
6	A	6	ALA	0	0.068	0.026	4.336	0.412	0.508	0.001	-0.020	-0.075	0.000
7	A	7	GLU	-1	-0.837	-0.907	6.824	-2.518	-2.518	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.083	0.028	2.406	-0.346	0.810	0.748	-0.337	-1.567	-0.001
9	A	9	GLU	-1	-0.812	-0.898	7.225	-0.099	-0.099	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.764	0.881	9.599	0.834	0.834	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.036	0.010	9.766	0.102	0.102	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.030	0.004	8.557	0.105	0.105	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.953	0.993	12.761	0.366	0.366	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.001	0.011	15.041	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.002	0.010	15.507	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.011	-0.003	17.034	0.027	0.027	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.010	0.005	18.251	0.034	0.034	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.081	-0.031	14.985	0.024	0.024	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.964	-0.981	13.943	0.120	0.120	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.017	-0.030	8.857	0.050	0.050	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.751	-0.853	9.963	0.934	0.934	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.827	0.877	6.394	0.338	0.338	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.076	-0.043	5.664	0.625	0.625	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.768	-0.870	7.619	2.076	2.076	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.050	-0.020	3.835	0.119	0.406	0.003	-0.054	-0.237	0.000
26	A	26	LYS	1	0.876	0.922	2.744	-8.687	-7.512	5.615	-2.963	-3.827	0.009
27	A	27	ARG	1	0.812	0.869	3.755	-1.056	-2.943	-0.034	2.247	-0.326	-0.001
28	A	28	VAL	0	0.035	0.015	6.771	-0.574	-0.574	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.025	0.009	2.619	-5.194	-3.643	3.232	-1.763	-3.020	-0.015
30	A	30	ASP	-1	-0.813	-0.883	4.548	2.767	3.058	-0.001	-0.037	-0.253	0.000
31	A	31	PHE	0	-0.002	0.007	6.030	-0.730	-0.730	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.027	0.004	7.729	-0.341	-0.341	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.801	0.893	5.132	-1.271	-1.271	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.009	0.003	7.233	-0.094	-0.094	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.833	0.928	10.330	-0.369	-0.369	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.005	-0.001	8.900	-0.048	-0.048	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.019	-0.034	11.026	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.816	-0.894	12.661	0.150	0.150	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.053	-0.029	14.460	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.028	0.009	13.014	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.029	0.022	16.700	0.018	0.018	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.060	-0.034	18.540	0.023	0.023	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.016	0.010	19.637	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.781	-0.884	20.370	-0.129	-0.129	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.934	0.966	22.178	0.081	0.081	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.034	-0.030	24.097	0.036	0.036	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.032	0.031	24.746	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.795	0.869	24.158	0.123	0.123	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.071	-0.025	28.352	0.014	0.014	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.113	-0.073	28.829	0.010	0.010	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.024	0.001	31.363	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.708	0.819	26.352	0.205	0.205	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.873	-0.945	27.222	-0.192	-0.192	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.015	0.004	22.996	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.004	0.003	19.990	0.021	0.021	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.002	-0.018	22.666	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.853	-0.937	21.387	-0.399	-0.399	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.042	-0.038	22.828	0.010	0.010	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.733	-0.809	23.059	-0.206	-0.206	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.000	0.007	17.395	0.020	0.020	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.004	0.018	19.537	0.013	0.013	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.030	-0.027	19.249	0.020	0.020	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.027	0.016	21.622	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.828	0.884	23.328	0.116	0.116	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.063	0.032	23.983	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.012	0.022	16.560	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.044	0.010	19.862	-0.068	-0.068	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.829	-0.899	22.205	-0.176	-0.176	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.004	-0.012	17.316	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.011	0.001	16.819	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.014	-0.002	18.789	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.821	-0.880	20.317	-0.245	-0.245	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.033	0.012	12.888	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.805	0.875	17.594	0.489	0.489	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.853	0.932	19.544	0.315	0.315	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.057	-0.020	17.014	0.025	0.025	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.893	-0.937	17.514	-0.541	-0.541	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.055	-0.048	12.243	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.008	0.009	14.199	-0.066	-0.066	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.021	-0.006	8.613	-0.107	-0.107	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.857	-0.918	9.001	-2.324	-2.324	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.043	0.005	9.638	-0.370	-0.370	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.812	0.897	8.274	1.856	1.856	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.025	0.015	4.056	-0.024	0.158	-0.001	-0.037	-0.143	0.000
85	A	85	VAL	0	0.038	0.020	4.137	-1.637	-1.543	-0.001	-0.052	-0.041	0.000
86	A	86	LEU	0	0.018	0.007	6.633	0.472	0.472	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.819	-0.890	4.604	-2.225	-2.119	-0.001	-0.006	-0.098	0.000
88	A	88	ALA	0	-0.047	-0.022	2.766	0.421	1.031	0.122	-0.209	-0.523	-0.001
89	A	89	LEU	0	0.004	-0.007	4.209	1.246	1.392	0.000	-0.031	-0.114	0.000
90	A	90	ALA	0	0.003	0.008	7.913	0.376	0.376	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.074	-0.022	6.823	0.249	0.249	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.054	-0.017	8.796	0.252	0.252	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.002	-0.004	11.795	-0.093	-0.093	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.017	0.015	15.308	-0.044	-0.044	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.015	0.008	16.451	0.050	0.050	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.862	-0.915	18.932	-0.117	-0.117	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.089	-0.030	21.380	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.918	-0.947	19.715	-0.406	-0.406	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.040	-0.033	16.851	0.018	0.018	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.054	0.031	20.167	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.810	-0.909	19.717	-0.716	-0.716	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.910	-0.938	19.638	-0.505	-0.505	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.010	0.006	17.621	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.871	0.917	15.122	0.742	0.742	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.074	-0.068	14.833	-0.223	-0.223	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.042	0.041	16.076	-0.077	-0.077	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.008	0.003	11.740	-0.048	-0.048	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.004	-0.006	10.503	-0.116	-0.116	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.802	-0.873	11.546	-0.675	-0.675	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.007	0.005	13.462	0.098	0.098	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.004	0.004	8.133	0.117	0.117	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.023	0.002	9.944	0.119	0.119	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.016	-0.009	11.558	0.173	0.173	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.012	-0.008	11.251	0.147	0.147	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.007	0.001	7.994	0.196	0.196	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.011	-0.006	11.077	0.144	0.144	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.010	0.001	14.672	0.080	0.080	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.011	-0.024	11.750	0.079	0.079	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.018	-0.009	13.317	0.086	0.086	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.777	0.841	14.805	0.200	0.200	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.006	0.006	17.355	0.022	0.022	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.021	-0.014	13.486	0.017	0.017	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.831	0.915	17.553	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.850	-0.928	19.811	0.037	0.037	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.073	-0.022	19.128	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.861	-0.929	21.363	0.265	0.265	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.004	0.004	22.423	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.035	-0.008	24.362	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.033	0.000	19.377	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.977	0.970	19.455	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.011	0.016	16.045	-0.055	-0.055	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.014	0.017	14.484	0.036	0.036	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.037	-0.024	14.126	0.044	0.044	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.005	-0.032	12.803	-0.080	-0.080	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.812	-0.894	14.613	0.475	0.475	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.026	-0.029	16.853	0.009	0.009	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.035	0.028	10.949	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.833	-0.896	14.465	0.682	0.682	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.780	0.884	16.462	-0.437	-0.437	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.044	0.021	15.138	-0.067	-0.067	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.793	-0.861	12.627	1.134	1.134	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.749	0.862	16.165	-0.606	-0.606	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.005	0.006	19.655	-0.049	-0.049	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.024	-0.002	14.129	-0.034	-0.034	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.033	-0.032	16.413	-0.068	-0.068	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.052	-0.006	19.103	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.058	-0.029	20.654	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.047	-0.017	15.796	-0.013	-0.013	0.000	0.000	0.000	0.000

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