FMO DATABASE

FMODB ID: 662VZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1705188.393291
FMO2-HF: Nuclear repulsion	1638251.469416
FMO2-HF: Total energy	-66936.923875
FMO2-MP2: Total energy	-67128.74099

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.
14.744	18.758	0.421	-2.095	-2.339	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 : -0.920 / q_NPA : -0.960

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	-0.025	-0.022	2.586	-10.130	-6.246	0.421	-2.078	-2.226	0.006
4	A	33	MET	0	-0.017	-0.005	4.455	0.135	0.265	0.000	-0.017	-0.113	0.000
5	A	34	PRO	0	0.025	0.023	6.451	-1.579	-1.579	0.000	0.000	0.000	0.000
6	A	35	PRO	0	0.043	0.003	9.004	-1.467	-1.467	0.000	0.000	0.000	0.000
7	A	36	PRO	0	-0.041	-0.014	12.799	0.490	0.490	0.000	0.000	0.000	0.000
8	A	37	GLU	-1	-0.983	-0.971	12.291	22.366	22.366	0.000	0.000	0.000	0.000
9	A	48	GLU	-1	-0.924	-0.949	42.371	6.599	6.599	0.000	0.000	0.000	0.000
10	A	49	ASN	0	-0.031	-0.009	41.494	-0.073	-0.073	0.000	0.000	0.000	0.000
11	A	50	VAL	0	0.037	0.004	39.561	0.273	0.273	0.000	0.000	0.000	0.000
12	A	51	ARG	1	0.844	0.929	38.397	-7.425	-7.425	0.000	0.000	0.000	0.000
13	A	52	ASN	0	0.059	0.041	37.591	0.410	0.410	0.000	0.000	0.000	0.000
14	A	53	PHE	0	0.038	0.009	34.649	-0.108	-0.108	0.000	0.000	0.000	0.000
15	A	54	CYS	0	-0.103	-0.045	34.413	0.166	0.166	0.000	0.000	0.000	0.000
16	A	55	ILE	0	0.009	-0.001	28.953	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	56	ASN	0	-0.092	-0.057	28.860	0.464	0.464	0.000	0.000	0.000	0.000
18	A	57	GLY	0	0.039	0.023	26.054	-0.164	-0.164	0.000	0.000	0.000	0.000
19	A	58	GLU	-1	-0.927	-0.988	23.452	12.004	12.004	0.000	0.000	0.000	0.000
20	A	59	ILE	0	0.042	0.024	19.177	-0.291	-0.291	0.000	0.000	0.000	0.000
21	A	60	LYS	1	0.904	0.963	19.669	-11.666	-11.666	0.000	0.000	0.000	0.000
22	A	61	ILE	0	0.026	0.017	14.540	-0.310	-0.310	0.000	0.000	0.000	0.000
23	A	62	CYS	0	-0.040	-0.011	17.040	0.376	0.376	0.000	0.000	0.000	0.000
24	A	63	SER	0	0.033	-0.014	12.634	-0.288	-0.288	0.000	0.000	0.000	0.000
25	A	64	PRO	0	0.012	0.016	14.423	1.004	1.004	0.000	0.000	0.000	0.000
26	A	65	ASN	0	0.020	0.013	12.418	0.282	0.282	0.000	0.000	0.000	0.000
27	A	66	GLY	0	0.018	0.021	9.950	2.469	2.469	0.000	0.000	0.000	0.000
28	A	67	TYR	0	0.002	0.027	9.365	-1.405	-1.405	0.000	0.000	0.000	0.000
29	A	68	SER	0	0.076	0.036	6.550	2.256	2.256	0.000	0.000	0.000	0.000
30	A	69	PHE	0	0.042	0.001	8.173	-2.401	-2.401	0.000	0.000	0.000	0.000
31	A	70	ARG	1	0.952	0.975	9.329	-24.633	-24.633	0.000	0.000	0.000	0.000
32	A	71	ILE	0	0.048	0.034	9.969	-1.217	-1.217	0.000	0.000	0.000	0.000
33	A	72	LEU	0	0.022	0.010	12.515	-1.505	-1.505	0.000	0.000	0.000	0.000
34	A	73	ARG	1	0.898	0.950	12.543	-20.125	-20.125	0.000	0.000	0.000	0.000
35	A	74	HIS	0	-0.084	-0.040	14.421	-0.376	-0.376	0.000	0.000	0.000	0.000
36	A	75	ILE	0	0.036	0.034	16.196	-0.877	-0.877	0.000	0.000	0.000	0.000
37	A	76	LEU	0	-0.002	-0.017	18.030	-0.885	-0.885	0.000	0.000	0.000	0.000
38	A	77	LYS	1	0.979	1.006	20.013	-13.998	-13.998	0.000	0.000	0.000	0.000
39	A	78	SER	0	-0.023	-0.007	21.700	-0.608	-0.608	0.000	0.000	0.000	0.000
40	A	79	PHE	0	0.050	0.019	23.814	-0.440	-0.440	0.000	0.000	0.000	0.000
41	A	80	ASP	-1	-0.778	-0.883	25.414	9.963	9.963	0.000	0.000	0.000	0.000
42	A	81	ASN	0	-0.117	-0.069	27.900	-0.154	-0.154	0.000	0.000	0.000	0.000
43	A	82	VAL	0	0.033	0.029	25.085	-0.113	-0.113	0.000	0.000	0.000	0.000
44	A	83	TYR	0	-0.055	-0.025	28.289	-0.174	-0.174	0.000	0.000	0.000	0.000
45	A	84	SER	0	0.006	-0.007	29.589	-0.203	-0.203	0.000	0.000	0.000	0.000
46	A	85	GLY	0	0.005	0.013	32.170	-0.279	-0.279	0.000	0.000	0.000	0.000
47	A	86	ASN	0	0.012	0.007	34.026	-0.210	-0.210	0.000	0.000	0.000	0.000
48	A	87	ARG	1	0.966	0.993	31.988	-9.033	-9.033	0.000	0.000	0.000	0.000
49	A	88	ARG	1	0.872	0.942	35.681	-7.156	-7.156	0.000	0.000	0.000	0.000
50	A	89	LEU	0	0.016	0.002	34.423	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	90	ILE	0	0.010	0.020	29.905	0.244	0.244	0.000	0.000	0.000	0.000
52	A	91	GLY	0	0.010	0.003	30.196	0.336	0.336	0.000	0.000	0.000	0.000
53	A	92	VAL	0	0.002	0.009	29.957	0.283	0.283	0.000	0.000	0.000	0.000
54	A	93	VAL	0	0.008	-0.001	27.148	0.342	0.342	0.000	0.000	0.000	0.000
55	A	94	LYS	1	0.750	0.843	25.792	-10.148	-10.148	0.000	0.000	0.000	0.000
56	A	95	VAL	0	0.013	0.015	24.760	0.532	0.532	0.000	0.000	0.000	0.000
57	A	96	VAL	0	-0.003	-0.008	24.990	0.419	0.419	0.000	0.000	0.000	0.000
58	A	97	ILE	0	0.009	0.006	21.236	0.460	0.460	0.000	0.000	0.000	0.000
59	A	98	GLY	0	0.020	0.008	20.538	0.692	0.692	0.000	0.000	0.000	0.000
60	A	99	LEU	0	-0.038	-0.026	19.954	0.643	0.643	0.000	0.000	0.000	0.000
61	A	100	VAL	0	-0.033	-0.014	20.201	0.401	0.401	0.000	0.000	0.000	0.000
62	A	101	LEU	0	0.012	0.005	16.159	0.509	0.509	0.000	0.000	0.000	0.000
63	A	102	SER	0	-0.112	-0.040	15.571	1.108	1.108	0.000	0.000	0.000	0.000
64	A	103	ALA	0	-0.001	-0.001	16.430	0.216	0.216	0.000	0.000	0.000	0.000
65	A	104	SER	0	-0.033	-0.025	14.008	0.886	0.886	0.000	0.000	0.000	0.000
66	A	105	PRO	0	-0.039	-0.001	12.835	-1.004	-1.004	0.000	0.000	0.000	0.000
67	A	106	VAL	0	0.001	-0.014	15.338	0.472	0.472	0.000	0.000	0.000	0.000
68	A	107	PRO	0	0.012	0.024	15.300	-0.308	-0.308	0.000	0.000	0.000	0.000
69	A	108	GLU	-1	-0.905	-0.972	17.071	12.266	12.266	0.000	0.000	0.000	0.000
70	A	109	GLY	0	-0.018	-0.004	20.534	-0.270	-0.270	0.000	0.000	0.000	0.000
71	A	110	MET	0	0.007	0.000	18.766	0.477	0.477	0.000	0.000	0.000	0.000
72	A	111	ASN	0	0.007	-0.006	17.759	0.627	0.627	0.000	0.000	0.000	0.000
73	A	112	TRP	0	0.023	0.020	11.232	-0.532	-0.532	0.000	0.000	0.000	0.000
74	A	113	VAL	0	-0.043	-0.028	16.095	-0.566	-0.566	0.000	0.000	0.000	0.000
75	A	114	TYR	0	0.022	0.000	12.969	0.336	0.336	0.000	0.000	0.000	0.000
76	A	115	LYS	1	0.892	0.939	19.140	-13.011	-13.011	0.000	0.000	0.000	0.000
77	A	116	LEU	0	0.014	0.015	22.425	0.186	0.186	0.000	0.000	0.000	0.000
78	A	117	ARG	1	0.921	0.955	24.614	-10.415	-10.415	0.000	0.000	0.000	0.000
79	A	118	ARG	1	0.926	0.970	27.260	-10.314	-10.314	0.000	0.000	0.000	0.000
80	A	119	THR	0	0.064	0.032	30.045	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	120	LEU	0	-0.053	-0.014	28.438	0.060	0.060	0.000	0.000	0.000	0.000
82	A	121	ILE	0	0.014	0.026	32.872	-0.235	-0.235	0.000	0.000	0.000	0.000
83	A	122	PHE	0	0.010	-0.017	30.642	0.306	0.306	0.000	0.000	0.000	0.000
84	A	123	GLN	0	0.061	0.026	35.506	-0.414	-0.414	0.000	0.000	0.000	0.000
85	A	124	TRP	0	-0.041	-0.025	35.445	0.264	0.264	0.000	0.000	0.000	0.000
86	A	125	ALA	0	0.033	0.014	38.665	-0.164	-0.164	0.000	0.000	0.000	0.000
87	A	126	GLU	-1	-0.917	-0.960	40.572	6.900	6.900	0.000	0.000	0.000	0.000
88	A	127	SER	0	-0.029	-0.018	42.848	-0.196	-0.196	0.000	0.000	0.000	0.000
89	A	128	HIS	0	-0.015	0.007	38.267	0.017	0.017	0.000	0.000	0.000	0.000
90	A	129	GLY	0	0.021	0.005	38.089	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	130	PRO	0	-0.066	-0.017	37.988	-0.152	-0.152	0.000	0.000	0.000	0.000
92	A	131	LEU	0	0.042	0.008	40.695	-0.106	-0.106	0.000	0.000	0.000	0.000
93	A	132	GLU	-1	-0.926	-0.979	43.616	6.433	6.433	0.000	0.000	0.000	0.000
94	A	133	GLY	0	-0.060	-0.030	44.732	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	134	GLU	-1	-0.819	-0.884	40.668	7.533	7.533	0.000	0.000	0.000	0.000
96	A	135	GLU	-1	-0.923	-0.978	38.785	7.641	7.641	0.000	0.000	0.000	0.000
97	A	136	LEU	0	-0.058	-0.034	31.664	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	137	GLU	-1	-0.882	-0.954	34.352	8.749	8.749	0.000	0.000	0.000	0.000
99	A	138	TYR	0	-0.045	-0.059	27.463	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	139	SER	0	-0.019	-0.026	29.294	0.249	0.249	0.000	0.000	0.000	0.000
101	A	140	GLN	0	0.005	0.008	27.786	-0.227	-0.227	0.000	0.000	0.000	0.000
102	A	141	GLU	-1	-0.847	-0.925	24.345	12.643	12.643	0.000	0.000	0.000	0.000
103	A	142	ILE	0	-0.051	-0.024	21.991	-0.310	-0.310	0.000	0.000	0.000	0.000
104	A	143	THR	0	0.004	0.001	21.500	0.398	0.398	0.000	0.000	0.000	0.000
105	A	144	TRP	0	-0.089	-0.052	15.869	-0.947	-0.947	0.000	0.000	0.000	0.000
106	A	145	ASP	-1	-0.943	-0.991	19.121	14.185	14.185	0.000	0.000	0.000	0.000
107	A	146	ASP	-1	-0.906	-0.946	17.301	15.109	15.109	0.000	0.000	0.000	0.000
108	A	147	GLU	-1	-0.924	-0.970	17.386	16.125	16.125	0.000	0.000	0.000	0.000
109	A	148	ALA	0	-0.026	-0.001	15.221	-0.155	-0.155	0.000	0.000	0.000	0.000
110	A	149	GLU	-1	-0.970	-0.975	13.001	21.231	21.231	0.000	0.000	0.000	0.000
111	A	150	PHE	0	0.020	0.001	14.881	-0.981	-0.981	0.000	0.000	0.000	0.000
112	A	151	VAL	0	-0.047	-0.026	13.842	0.860	0.860	0.000	0.000	0.000	0.000
113	A	152	SER	0	0.001	0.007	16.780	-0.846	-0.846	0.000	0.000	0.000	0.000
114	A	153	LEU	0	-0.023	-0.020	17.034	0.493	0.493	0.000	0.000	0.000	0.000
115	A	154	GLN	0	0.037	0.043	20.605	-0.993	-0.993	0.000	0.000	0.000	0.000
116	A	155	ILE	0	-0.029	-0.019	22.785	0.258	0.258	0.000	0.000	0.000	0.000
117	A	156	ARG	1	0.916	0.961	24.853	-10.998	-10.998	0.000	0.000	0.000	0.000
118	A	157	VAL	0	-0.027	-0.016	26.890	0.265	0.265	0.000	0.000	0.000	0.000
119	A	158	SER	0	0.022	0.025	29.232	-0.204	-0.204	0.000	0.000	0.000	0.000
120	A	159	ALA	0	-0.054	-0.049	32.146	0.213	0.213	0.000	0.000	0.000	0.000
121	A	160	LYS	1	1.030	1.026	34.509	-8.206	-8.206	0.000	0.000	0.000	0.000
122	A	161	GLN	0	0.027	0.021	37.748	0.206	0.206	0.000	0.000	0.000	0.000
123	A	163	HIS	0	0.041	0.011	40.972	0.070	0.070	0.000	0.000	0.000	0.000
124	A	164	ILE	0	-0.042	-0.011	37.596	-0.071	-0.071	0.000	0.000	0.000	0.000
125	A	165	GLN	0	0.026	0.013	38.256	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	166	GLY	0	0.001	-0.006	35.470	0.125	0.125	0.000	0.000	0.000	0.000
127	A	167	ARG	1	0.883	0.938	29.481	-9.859	-9.859	0.000	0.000	0.000	0.000
128	A	168	LEU	0	0.056	0.018	32.087	0.105	0.105	0.000	0.000	0.000	0.000
129	A	169	TRP	0	0.002	-0.011	26.856	0.371	0.371	0.000	0.000	0.000	0.000
130	A	170	CYS	0	0.005	0.017	27.336	0.327	0.327	0.000	0.000	0.000	0.000
131	A	171	ILE	0	0.016	0.013	27.901	0.022	0.022	0.000	0.000	0.000	0.000
132	A	172	ASN	0	-0.052	-0.036	25.251	0.126	0.126	0.000	0.000	0.000	0.000
133	A	173	MET	0	0.013	0.041	22.427	0.224	0.224	0.000	0.000	0.000	0.000
134	A	174	ASN	0	0.039	0.001	16.541	-0.280	-0.280	0.000	0.000	0.000	0.000
135	A	175	SER	0	0.026	-0.001	14.917	-0.087	-0.087	0.000	0.000	0.000	0.000
136	A	176	LYS	1	0.977	0.994	10.829	-22.598	-22.598	0.000	0.000	0.000	0.000
137	A	177	ALA	0	0.059	0.037	16.122	-0.126	-0.126	0.000	0.000	0.000	0.000
138	A	178	CYS	0	-0.037	-0.014	19.690	-0.497	-0.497	0.000	0.000	0.000	0.000
139	A	179	GLN	0	-0.012	-0.026	14.107	0.418	0.418	0.000	0.000	0.000	0.000
140	A	180	LEU	0	0.050	0.027	15.858	-0.073	-0.073	0.000	0.000	0.000	0.000
141	A	181	TRP	0	-0.028	-0.012	19.217	-0.475	-0.475	0.000	0.000	0.000	0.000
142	A	182	ALA	0	-0.033	-0.011	20.669	-0.553	-0.553	0.000	0.000	0.000	0.000
143	A	183	ASP	-1	-0.855	-0.927	17.689	15.777	15.777	0.000	0.000	0.000	0.000
144	A	184	MET	0	-0.064	-0.015	21.072	-0.359	-0.359	0.000	0.000	0.000	0.000
145	A	185	GLY	0	0.053	0.041	23.948	-0.571	-0.571	0.000	0.000	0.000	0.000
146	A	186	LEU	0	-0.037	-0.006	25.907	-0.489	-0.489	0.000	0.000	0.000	0.000
147	A	187	LYS	1	0.819	0.916	27.830	-10.058	-10.058	0.000	0.000	0.000	0.000
148	A	188	THR	0	-0.037	-0.022	30.144	-0.141	-0.141	0.000	0.000	0.000	0.000
149	A	189	GLN	0	0.060	0.023	32.598	0.011	0.011	0.000	0.000	0.000	0.000
150	A	190	GLN	0	-0.026	0.003	32.742	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	191	SER	0	-0.038	-0.011	35.746	-0.288	-0.288	0.000	0.000	0.000	0.000
152	A	192	GLN	0	0.000	-0.021	38.276	0.011	0.011	0.000	0.000	0.000	0.000
153	A	193	GLU	-1	-0.957	-0.952	40.992	6.893	6.893	0.000	0.000	0.000	0.000
154	A	194	ASP	-1	-0.939	-0.971	37.511	7.750	7.750	0.000	0.000	0.000	0.000
155	A	195	GLU	-1	-0.883	-0.955	34.573	8.745	8.745	0.000	0.000	0.000	0.000
156	A	196	ASN	0	-0.075	-0.034	31.373	0.481	0.481	0.000	0.000	0.000	0.000
157	A	197	THR	0	-0.022	-0.021	31.981	0.359	0.359	0.000	0.000	0.000	0.000
158	A	198	SER	0	-0.010	-0.014	31.286	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	199	LEU	0	-0.037	-0.010	33.495	0.027	0.027	0.000	0.000	0.000	0.000
160	A	200	LEU	0	-0.012	-0.014	30.987	0.229	0.229	0.000	0.000	0.000	0.000
161	A	201	LEU	0	0.015	-0.004	34.141	-0.249	-0.249	0.000	0.000	0.000	0.000
162	A	202	GLU	-1	-0.812	-0.898	30.458	9.823	9.823	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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