FMO DATABASE

FMODB ID: 5JV3Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1432389.899425
FMO2-HF: Nuclear repulsion	1374054.830744
FMO2-HF: Total energy	-58335.068681
FMO2-MP2: Total energy	-58507.771973

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.
-14.281	-8.28	12.468	-4.581	-13.882	-0.015

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 : -0.017 / 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	-0.007	0.015	3.213	-0.531	2.204	0.006	-1.287	-1.453	0.003
4	A	4	LYS	1	0.818	0.886	3.187	-1.012	0.347	0.134	-0.684	-0.808	-0.006
5	A	5	VAL	0	0.030	0.009	2.313	0.057	-0.088	1.928	-0.353	-1.429	-0.002
6	A	6	ALA	0	0.044	0.018	4.375	0.469	0.574	0.001	-0.023	-0.083	0.000
7	A	7	GLU	-1	-0.821	-0.900	7.019	-2.481	-2.481	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.062	0.016	2.305	-0.299	0.775	0.940	-0.406	-1.607	-0.002
9	A	9	GLU	-1	-0.813	-0.905	7.081	-0.118	-0.118	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.807	0.904	9.296	0.886	0.886	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.021	0.001	9.938	0.114	0.114	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.043	0.021	8.744	0.112	0.112	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.971	1.000	12.834	0.402	0.402	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.000	0.002	15.003	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.009	0.002	15.576	0.027	0.027	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.017	-0.007	16.852	0.030	0.030	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.005	0.016	18.110	0.037	0.037	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.080	-0.036	15.010	0.036	0.036	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.988	-0.991	13.836	0.069	0.069	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.031	-0.022	8.715	0.061	0.061	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.723	-0.846	10.325	0.825	0.825	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.844	0.888	6.240	0.406	0.406	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.091	-0.060	5.786	0.709	0.709	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.798	-0.883	8.007	1.951	1.951	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.042	-0.018	3.476	-0.260	0.222	0.025	-0.113	-0.393	0.000
26	A	26	LYS	1	0.895	0.926	2.578	-8.530	-7.338	7.041	-3.705	-4.528	0.008
27	A	27	ARG	1	0.827	0.875	3.590	-0.301	-3.665	-0.029	3.747	-0.354	-0.002
28	A	28	VAL	0	0.047	0.025	6.861	-0.643	-0.643	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.017	0.008	2.595	-4.868	-3.157	2.413	-1.574	-2.550	-0.014
30	A	30	ASP	-1	-0.846	-0.907	4.574	3.012	3.256	-0.001	-0.026	-0.218	0.000
31	A	31	PHE	0	-0.008	0.006	6.029	-0.711	-0.711	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.025	-0.003	7.771	-0.332	-0.332	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.825	0.917	5.255	-1.322	-1.322	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.002	-0.006	7.357	-0.095	-0.095	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.855	0.934	10.472	-0.350	-0.350	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.015	0.007	9.336	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.025	-0.042	11.047	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.884	-0.947	12.679	0.120	0.120	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.078	-0.032	14.791	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.021	0.000	13.393	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.040	0.032	16.934	0.021	0.021	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.070	-0.037	18.794	0.023	0.023	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.019	0.008	20.032	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.763	-0.877	20.796	-0.136	-0.136	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.946	0.983	22.617	0.074	0.074	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.068	-0.058	24.409	0.033	0.033	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.036	0.036	25.070	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.795	0.865	24.560	0.121	0.121	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.061	-0.015	28.832	0.014	0.014	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.127	-0.077	29.328	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.020	-0.003	31.949	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.723	0.834	26.697	0.201	0.201	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.891	-0.947	27.542	-0.187	-0.187	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.004	0.002	23.152	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.007	-0.009	19.863	0.018	0.018	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.003	-0.015	22.556	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.887	-0.959	21.618	-0.400	-0.400	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.043	-0.034	22.984	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.747	-0.814	23.286	-0.204	-0.204	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.005	0.002	17.419	0.019	0.019	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.023	0.001	19.740	0.013	0.013	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.005	-0.003	19.080	0.012	0.012	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.022	0.014	21.885	0.010	0.010	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.854	0.890	23.746	0.122	0.122	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.046	0.026	24.228	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.046	0.024	16.835	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.030	0.012	20.187	-0.067	-0.067	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.823	-0.901	22.390	-0.188	-0.188	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.015	-0.009	17.507	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.009	0.002	16.992	-0.047	-0.047	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.026	-0.013	18.999	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.814	-0.884	20.434	-0.265	-0.265	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.025	0.005	13.087	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.833	0.893	17.698	0.513	0.513	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.901	0.950	19.362	0.300	0.300	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.076	-0.009	17.422	0.021	0.021	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.916	-0.950	18.029	-0.536	-0.536	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.084	-0.051	12.572	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.002	-0.006	14.761	-0.058	-0.058	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.013	0.001	9.018	-0.094	-0.094	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.858	-0.919	9.312	-2.118	-2.118	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.055	0.011	9.720	-0.388	-0.388	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.808	0.889	8.289	1.706	1.706	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.028	0.023	4.278	-0.024	0.110	-0.001	-0.027	-0.106	0.000
85	A	85	VAL	0	0.025	0.017	4.454	-1.233	-1.193	-0.001	-0.020	-0.018	0.000
86	A	86	LEU	0	0.022	0.000	6.841	0.452	0.452	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.820	-0.891	4.881	-2.020	-2.020	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.057	-0.028	3.237	0.536	0.871	0.013	-0.101	-0.247	0.000
89	A	89	LEU	0	0.006	-0.012	4.674	1.043	1.142	-0.001	-0.009	-0.088	0.000
90	A	90	ALA	0	-0.001	0.014	8.231	0.333	0.333	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.073	-0.022	6.772	0.257	0.257	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.068	-0.023	8.847	0.247	0.247	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.003	-0.004	11.793	-0.081	-0.081	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.022	0.022	15.233	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.021	0.004	16.353	0.044	0.044	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.854	-0.907	18.649	-0.109	-0.109	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.101	-0.042	21.650	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.924	-0.944	19.640	-0.381	-0.381	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.030	-0.032	16.996	0.020	0.020	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.037	0.024	20.138	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.788	-0.911	20.078	-0.683	-0.683	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.921	-0.951	20.007	-0.499	-0.499	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.006	0.000	17.588	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.878	0.922	15.172	0.722	0.722	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.066	-0.058	15.140	-0.210	-0.210	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.033	0.041	16.553	-0.071	-0.071	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.002	-0.001	11.958	-0.062	-0.062	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.015	0.006	10.731	-0.127	-0.127	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.809	-0.885	11.774	-0.716	-0.716	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.021	0.013	13.810	0.093	0.093	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.003	0.003	8.431	0.105	0.105	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.017	0.001	10.272	0.109	0.109	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.011	-0.007	11.614	0.170	0.170	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.017	-0.011	11.354	0.146	0.146	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.007	0.004	8.039	0.187	0.187	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.013	-0.003	11.090	0.150	0.150	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.007	0.000	14.595	0.083	0.083	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.008	-0.026	12.041	0.073	0.073	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.024	-0.006	13.342	0.088	0.088	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.783	0.830	14.865	0.227	0.227	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.011	0.002	17.356	0.017	0.017	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.012	-0.014	13.823	0.017	0.017	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.840	0.910	17.841	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.830	-0.907	19.943	0.030	0.030	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.107	-0.033	19.188	0.005	0.005	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.889	-0.946	21.730	0.234	0.234	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.005	0.002	22.527	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.033	-0.011	24.021	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.040	0.004	19.536	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.990	0.979	19.433	-0.049	-0.049	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.005	0.008	16.112	-0.049	-0.049	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.018	0.017	14.495	0.034	0.034	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.021	-0.017	14.232	0.059	0.059	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.009	-0.028	12.862	-0.062	-0.062	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.850	-0.921	14.710	0.465	0.465	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.030	-0.031	17.064	0.010	0.010	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.038	0.028	11.195	-0.050	-0.050	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.840	-0.897	14.680	0.668	0.668	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.800	0.895	16.657	-0.415	-0.415	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.041	0.023	15.549	-0.064	-0.064	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.794	-0.859	12.583	1.116	1.116	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.794	0.889	16.121	-0.586	-0.586	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.013	0.009	19.560	-0.049	-0.049	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.027	0.000	13.886	-0.033	-0.033	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.019	-0.010	16.833	-0.061	-0.061	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.052	-0.005	19.008	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.045	-0.023	20.856	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.032	0.041	16.029	-0.007	-0.007	0.000	0.000	0.000	0.000

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