FMO DATABASE

FMODB ID: ZY85N

Calculation Name: 2W2S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W2S

Chain ID: A

ChEMBL ID:

UniProt ID: Q6JAM6

Base Structure: X-ray

Registration Date: 2023-06-20

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	162
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1706516.746583
FMO2-HF: Nuclear repulsion	1639578.838764
FMO2-HF: Total energy	-66937.907819
FMO2-MP2: Total energy	-67129.702451

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:30:ASP)

Summations of interaction energy for fragment #1(A:30: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.
15.208	19.204	0.484	-2.108	-2.373	0.006

Interaction energy analysis for fragmet #1(A:30:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.927 / q_NPA : -0.959

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	32	TRP	0	-0.015	-0.019	2.508	-10.671	-6.785	0.484	-2.092	-2.279	0.006
4	A	33	MET	0	-0.027	-0.006	4.227	-0.414	-0.304	0.000	-0.016	-0.094	0.000
5	A	34	PRO	0	0.027	0.021	6.479	-1.568	-1.568	0.000	0.000	0.000	0.000
6	A	35	PRO	0	0.054	0.015	9.155	-1.538	-1.538	0.000	0.000	0.000	0.000
7	A	36	PRO	0	-0.055	-0.022	12.926	0.456	0.456	0.000	0.000	0.000	0.000
8	A	37	GLU	-1	-0.984	-0.970	12.384	22.189	22.189	0.000	0.000	0.000	0.000
9	A	48	GLU	-1	-0.914	-0.945	42.413	6.580	6.580	0.000	0.000	0.000	0.000
10	A	49	ASN	0	-0.046	-0.011	41.436	-0.147	-0.147	0.000	0.000	0.000	0.000
11	A	50	VAL	0	0.035	0.002	39.564	0.272	0.272	0.000	0.000	0.000	0.000
12	A	51	ARG	1	0.827	0.916	38.379	-7.470	-7.470	0.000	0.000	0.000	0.000
13	A	52	ASN	0	0.036	0.020	37.592	0.412	0.412	0.000	0.000	0.000	0.000
14	A	53	PHE	0	0.020	0.000	34.925	-0.111	-0.111	0.000	0.000	0.000	0.000
15	A	54	CYS	0	-0.107	-0.047	34.575	0.158	0.158	0.000	0.000	0.000	0.000
16	A	55	ILE	0	0.006	-0.002	29.111	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	56	ASN	0	-0.067	-0.032	29.234	0.499	0.499	0.000	0.000	0.000	0.000
18	A	57	GLY	0	0.058	0.028	26.243	-0.165	-0.165	0.000	0.000	0.000	0.000
19	A	58	GLU	-1	-0.846	-0.929	23.632	11.871	11.871	0.000	0.000	0.000	0.000
20	A	59	ILE	0	0.031	0.020	19.295	-0.282	-0.282	0.000	0.000	0.000	0.000
21	A	60	LYS	1	0.855	0.937	19.867	-12.037	-12.037	0.000	0.000	0.000	0.000
22	A	61	ILE	0	-0.002	0.009	14.367	-0.286	-0.286	0.000	0.000	0.000	0.000
23	A	62	CYS	0	-0.018	-0.007	17.085	0.381	0.381	0.000	0.000	0.000	0.000
24	A	63	SER	0	0.038	-0.005	12.629	-0.364	-0.364	0.000	0.000	0.000	0.000
25	A	64	PRO	0	0.018	0.018	14.261	1.007	1.007	0.000	0.000	0.000	0.000
26	A	65	ASN	0	0.002	0.006	12.342	0.429	0.429	0.000	0.000	0.000	0.000
27	A	66	GLY	0	0.034	0.021	9.800	2.594	2.594	0.000	0.000	0.000	0.000
28	A	67	TYR	0	-0.009	0.012	9.186	-1.364	-1.364	0.000	0.000	0.000	0.000
29	A	68	SER	0	0.068	0.034	6.342	2.224	2.224	0.000	0.000	0.000	0.000
30	A	69	PHE	0	0.032	-0.003	8.015	-2.547	-2.547	0.000	0.000	0.000	0.000
31	A	70	ARG	1	0.848	0.911	9.228	-25.046	-25.046	0.000	0.000	0.000	0.000
32	A	71	ILE	0	0.016	0.018	10.126	-1.307	-1.307	0.000	0.000	0.000	0.000
33	A	72	LEU	0	0.017	0.009	12.381	-1.600	-1.600	0.000	0.000	0.000	0.000
34	A	73	ARG	1	0.787	0.853	13.235	-19.571	-19.571	0.000	0.000	0.000	0.000
35	A	74	HIS	0	-0.056	-0.018	14.370	-0.398	-0.398	0.000	0.000	0.000	0.000
36	A	75	ILE	0	0.022	0.029	16.092	-0.946	-0.946	0.000	0.000	0.000	0.000
37	A	76	LEU	0	-0.008	-0.020	18.110	-0.933	-0.933	0.000	0.000	0.000	0.000
38	A	77	LYS	1	0.973	1.006	19.933	-14.132	-14.132	0.000	0.000	0.000	0.000
39	A	78	SER	0	-0.027	-0.009	21.615	-0.662	-0.662	0.000	0.000	0.000	0.000
40	A	79	PHE	0	0.068	0.026	23.612	-0.456	-0.456	0.000	0.000	0.000	0.000
41	A	80	ASP	-1	-0.735	-0.859	25.285	9.932	9.932	0.000	0.000	0.000	0.000
42	A	81	ASN	0	-0.103	-0.047	27.790	-0.221	-0.221	0.000	0.000	0.000	0.000
43	A	82	VAL	0	0.033	0.021	25.104	-0.108	-0.108	0.000	0.000	0.000	0.000
44	A	83	TYR	0	-0.050	-0.013	28.163	-0.170	-0.170	0.000	0.000	0.000	0.000
45	A	84	SER	0	0.024	0.004	29.433	-0.230	-0.230	0.000	0.000	0.000	0.000
46	A	85	GLY	0	0.008	0.012	31.987	-0.286	-0.286	0.000	0.000	0.000	0.000
47	A	86	ASN	0	-0.003	-0.015	33.842	-0.149	-0.149	0.000	0.000	0.000	0.000
48	A	87	ARG	1	0.907	0.939	31.476	-9.187	-9.187	0.000	0.000	0.000	0.000
49	A	88	ARG	1	0.867	0.938	35.512	-7.222	-7.222	0.000	0.000	0.000	0.000
50	A	89	LEU	0	0.009	-0.001	34.530	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	90	ILE	0	-0.011	0.008	29.793	0.234	0.234	0.000	0.000	0.000	0.000
52	A	91	GLY	0	0.031	0.018	30.088	0.358	0.358	0.000	0.000	0.000	0.000
53	A	92	VAL	0	-0.003	0.001	29.957	0.292	0.292	0.000	0.000	0.000	0.000
54	A	93	VAL	0	-0.008	-0.005	27.291	0.353	0.353	0.000	0.000	0.000	0.000
55	A	94	LYS	1	0.764	0.863	25.681	-10.178	-10.178	0.000	0.000	0.000	0.000
56	A	95	VAL	0	0.008	0.011	24.760	0.542	0.542	0.000	0.000	0.000	0.000
57	A	96	VAL	0	0.001	-0.003	24.990	0.410	0.410	0.000	0.000	0.000	0.000
58	A	97	ILE	0	0.004	0.002	21.294	0.473	0.473	0.000	0.000	0.000	0.000
59	A	98	GLY	0	0.031	0.013	20.539	0.696	0.696	0.000	0.000	0.000	0.000
60	A	99	LEU	0	-0.030	-0.022	19.973	0.646	0.646	0.000	0.000	0.000	0.000
61	A	100	VAL	0	-0.044	-0.012	20.325	0.406	0.406	0.000	0.000	0.000	0.000
62	A	101	LEU	0	0.013	0.006	16.506	0.513	0.513	0.000	0.000	0.000	0.000
63	A	102	SER	0	-0.120	-0.053	15.755	1.089	1.089	0.000	0.000	0.000	0.000
64	A	103	ALA	0	-0.003	-0.001	16.434	0.190	0.190	0.000	0.000	0.000	0.000
65	A	104	SER	0	-0.026	-0.019	14.110	0.878	0.878	0.000	0.000	0.000	0.000
66	A	105	PRO	0	-0.044	-0.007	12.949	-0.979	-0.979	0.000	0.000	0.000	0.000
67	A	106	VAL	0	0.007	-0.010	15.428	0.431	0.431	0.000	0.000	0.000	0.000
68	A	107	PRO	0	0.010	0.025	15.466	-0.273	-0.273	0.000	0.000	0.000	0.000
69	A	108	GLU	-1	-0.824	-0.926	17.179	12.186	12.186	0.000	0.000	0.000	0.000
70	A	109	GLY	0	0.010	0.005	20.659	-0.246	-0.246	0.000	0.000	0.000	0.000
71	A	110	MET	0	0.004	0.002	18.919	0.569	0.569	0.000	0.000	0.000	0.000
72	A	111	ASN	0	0.028	0.000	17.939	0.689	0.689	0.000	0.000	0.000	0.000
73	A	112	TRP	0	0.016	0.011	11.416	-0.544	-0.544	0.000	0.000	0.000	0.000
74	A	113	VAL	0	-0.073	-0.044	16.271	-0.638	-0.638	0.000	0.000	0.000	0.000
75	A	114	TYR	0	0.026	0.015	13.021	0.224	0.224	0.000	0.000	0.000	0.000
76	A	115	LYS	1	0.818	0.893	19.308	-13.092	-13.092	0.000	0.000	0.000	0.000
77	A	116	LEU	0	0.019	0.016	22.562	0.164	0.164	0.000	0.000	0.000	0.000
78	A	117	ARG	1	0.932	0.960	24.763	-10.269	-10.269	0.000	0.000	0.000	0.000
79	A	118	ARG	1	0.922	0.964	26.998	-10.241	-10.241	0.000	0.000	0.000	0.000
80	A	119	THR	0	0.063	0.030	30.126	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	120	LEU	0	-0.052	-0.015	28.284	0.057	0.057	0.000	0.000	0.000	0.000
82	A	121	ILE	0	0.027	0.022	32.876	-0.225	-0.225	0.000	0.000	0.000	0.000
83	A	122	PHE	0	0.001	-0.021	30.653	0.321	0.321	0.000	0.000	0.000	0.000
84	A	123	GLN	0	0.057	0.030	35.506	-0.387	-0.387	0.000	0.000	0.000	0.000
85	A	124	TRP	0	-0.041	-0.030	35.165	0.259	0.259	0.000	0.000	0.000	0.000
86	A	125	ALA	0	0.025	0.013	38.665	-0.166	-0.166	0.000	0.000	0.000	0.000
87	A	126	GLU	-1	-0.911	-0.963	40.572	6.892	6.892	0.000	0.000	0.000	0.000
88	A	127	SER	0	-0.020	-0.014	42.847	-0.199	-0.199	0.000	0.000	0.000	0.000
89	A	128	HIS	0	-0.023	0.007	38.265	0.034	0.034	0.000	0.000	0.000	0.000
90	A	129	GLY	0	0.031	0.012	38.088	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	130	PRO	0	-0.074	-0.032	37.931	-0.155	-0.155	0.000	0.000	0.000	0.000
92	A	131	LEU	0	0.048	0.010	40.679	-0.107	-0.107	0.000	0.000	0.000	0.000
93	A	132	GLU	-1	-0.916	-0.971	43.681	6.461	6.461	0.000	0.000	0.000	0.000
94	A	133	GLY	0	-0.047	-0.026	44.941	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	134	GLU	-1	-0.798	-0.857	40.439	7.595	7.595	0.000	0.000	0.000	0.000
96	A	135	GLU	-1	-0.857	-0.941	38.964	7.761	7.761	0.000	0.000	0.000	0.000
97	A	136	LEU	0	-0.049	-0.028	31.682	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	137	GLU	-1	-0.843	-0.919	34.499	8.676	8.676	0.000	0.000	0.000	0.000
99	A	138	TYR	0	-0.043	-0.046	27.431	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	139	SER	0	0.001	-0.021	29.241	0.217	0.217	0.000	0.000	0.000	0.000
101	A	140	GLN	0	0.019	0.020	27.282	-0.326	-0.326	0.000	0.000	0.000	0.000
102	A	141	GLU	-1	-0.804	-0.861	23.389	12.876	12.876	0.000	0.000	0.000	0.000
103	A	142	ILE	0	-0.048	-0.025	21.906	-0.324	-0.324	0.000	0.000	0.000	0.000
104	A	143	THR	0	0.012	-0.004	21.351	0.372	0.372	0.000	0.000	0.000	0.000
105	A	144	TRP	0	-0.088	-0.063	15.629	-0.958	-0.958	0.000	0.000	0.000	0.000
106	A	145	ASP	-1	-0.932	-0.988	19.034	14.345	14.345	0.000	0.000	0.000	0.000
107	A	146	ASP	-1	-0.926	-0.954	17.311	15.340	15.340	0.000	0.000	0.000	0.000
108	A	147	GLU	-1	-0.924	-0.972	17.409	16.333	16.333	0.000	0.000	0.000	0.000
109	A	148	ALA	0	-0.012	0.008	15.287	-0.161	-0.161	0.000	0.000	0.000	0.000
110	A	149	GLU	-1	-0.850	-0.906	12.764	22.424	22.424	0.000	0.000	0.000	0.000
111	A	150	PHE	0	0.026	0.011	14.862	-0.998	-0.998	0.000	0.000	0.000	0.000
112	A	151	VAL	0	-0.053	-0.031	13.563	0.836	0.836	0.000	0.000	0.000	0.000
113	A	152	SER	0	-0.008	-0.022	16.647	-0.854	-0.854	0.000	0.000	0.000	0.000
114	A	153	LEU	0	-0.029	-0.015	16.765	0.462	0.462	0.000	0.000	0.000	0.000
115	A	154	GLN	0	-0.013	0.004	20.413	-0.796	-0.796	0.000	0.000	0.000	0.000
116	A	155	ILE	0	-0.016	-0.015	22.436	0.242	0.242	0.000	0.000	0.000	0.000
117	A	156	ARG	1	0.855	0.906	24.827	-11.087	-11.087	0.000	0.000	0.000	0.000
118	A	157	VAL	0	-0.020	-0.013	27.021	0.251	0.251	0.000	0.000	0.000	0.000
119	A	158	SER	0	-0.019	0.013	29.405	-0.318	-0.318	0.000	0.000	0.000	0.000
120	A	159	ALA	0	-0.013	-0.039	32.340	0.208	0.208	0.000	0.000	0.000	0.000
121	A	160	LYS	1	0.909	0.965	34.706	-8.180	-8.180	0.000	0.000	0.000	0.000
122	A	161	GLN	0	0.008	0.000	37.924	0.163	0.163	0.000	0.000	0.000	0.000
123	A	163	HIS	0	0.050	0.018	41.129	0.089	0.089	0.000	0.000	0.000	0.000
124	A	164	ILE	0	-0.052	-0.017	37.617	-0.064	-0.064	0.000	0.000	0.000	0.000
125	A	165	GLN	0	0.029	0.013	37.934	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	166	GLY	0	0.015	0.007	35.476	0.126	0.126	0.000	0.000	0.000	0.000
127	A	167	ARG	1	0.880	0.943	29.653	-9.825	-9.825	0.000	0.000	0.000	0.000
128	A	168	LEU	0	0.062	0.032	32.105	0.126	0.126	0.000	0.000	0.000	0.000
129	A	169	TRP	0	0.018	-0.008	27.006	0.368	0.368	0.000	0.000	0.000	0.000
130	A	170	CYS	0	0.001	0.015	27.341	0.323	0.323	0.000	0.000	0.000	0.000
131	A	171	ILE	0	0.028	0.018	27.863	0.024	0.024	0.000	0.000	0.000	0.000
132	A	172	ASN	0	-0.064	-0.041	25.269	-0.055	-0.055	0.000	0.000	0.000	0.000
133	A	173	MET	0	0.023	0.046	22.531	0.239	0.239	0.000	0.000	0.000	0.000
134	A	174	ASN	0	0.041	0.004	17.251	0.210	0.210	0.000	0.000	0.000	0.000
135	A	175	SER	0	0.063	0.014	14.949	-0.177	-0.177	0.000	0.000	0.000	0.000
136	A	176	LYS	1	0.970	1.000	10.994	-22.218	-22.218	0.000	0.000	0.000	0.000
137	A	177	ALA	0	0.045	0.023	16.122	-0.142	-0.142	0.000	0.000	0.000	0.000
138	A	178	CYS	0	-0.044	-0.018	19.690	-0.493	-0.493	0.000	0.000	0.000	0.000
139	A	179	GLN	0	-0.004	-0.022	14.069	0.330	0.330	0.000	0.000	0.000	0.000
140	A	180	LEU	0	0.043	0.023	15.825	-0.066	-0.066	0.000	0.000	0.000	0.000
141	A	181	TRP	0	-0.024	-0.016	19.217	-0.465	-0.465	0.000	0.000	0.000	0.000
142	A	182	ALA	0	-0.026	-0.005	20.679	-0.543	-0.543	0.000	0.000	0.000	0.000
143	A	183	ASP	-1	-0.779	-0.848	17.582	16.062	16.062	0.000	0.000	0.000	0.000
144	A	184	MET	0	-0.073	-0.015	21.084	-0.302	-0.302	0.000	0.000	0.000	0.000
145	A	185	GLY	0	0.046	0.027	23.958	-0.551	-0.551	0.000	0.000	0.000	0.000
146	A	186	LEU	0	-0.053	-0.024	25.906	-0.479	-0.479	0.000	0.000	0.000	0.000
147	A	187	LYS	1	0.761	0.877	27.830	-10.047	-10.047	0.000	0.000	0.000	0.000
148	A	188	THR	0	-0.033	-0.023	29.986	-0.120	-0.120	0.000	0.000	0.000	0.000
149	A	189	GLN	0	0.042	0.017	32.598	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	190	GLN	0	-0.029	-0.007	33.548	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	191	SER	0	-0.021	-0.008	35.746	-0.303	-0.303	0.000	0.000	0.000	0.000
152	A	192	GLN	0	-0.026	-0.027	38.276	0.007	0.007	0.000	0.000	0.000	0.000
153	A	193	GLU	-1	-0.954	-0.952	40.992	6.865	6.865	0.000	0.000	0.000	0.000
154	A	194	ASP	-1	-0.917	-0.959	37.564	7.783	7.783	0.000	0.000	0.000	0.000
155	A	195	GLU	-1	-0.883	-0.956	34.222	8.705	8.705	0.000	0.000	0.000	0.000
156	A	196	ASN	0	-0.066	-0.030	31.283	0.504	0.504	0.000	0.000	0.000	0.000
157	A	197	THR	0	-0.026	-0.023	31.986	0.360	0.360	0.000	0.000	0.000	0.000
158	A	198	SER	0	-0.015	-0.010	31.418	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	199	LEU	0	-0.034	-0.013	33.495	0.023	0.023	0.000	0.000	0.000	0.000
160	A	200	LEU	0	-0.009	-0.012	30.920	0.232	0.232	0.000	0.000	0.000	0.000
161	A	201	LEU	0	0.008	-0.001	34.142	-0.253	-0.253	0.000	0.000	0.000	0.000
162	A	202	GLU	-1	-0.752	-0.851	30.318	9.959	9.959	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:ASP)