FMO DATABASE

FMODB ID: R52G8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1706631.536944
FMO2-HF: Nuclear repulsion	1639693.140718
FMO2-HF: Total energy	-66938.396226
FMO2-MP2: Total energy	-67130.221793

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.
-9.869	-5.158	6.795	-6.047	-5.459	0.068

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 : -0.835 / q_NPA : -0.925

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	-0.022	-0.022	1.932	-29.869	-25.404	6.786	-5.982	-5.269	0.066
4	A	33	MET	0	-0.051	-0.014	3.814	-4.490	-4.244	0.009	-0.065	-0.190	0.002
5	A	34	PRO	0	0.038	0.030	6.192	-2.294	-2.294	0.000	0.000	0.000	0.000
6	A	35	PRO	0	0.053	0.021	8.652	-1.847	-1.847	0.000	0.000	0.000	0.000
7	A	36	PRO	0	-0.033	-0.005	12.502	0.521	0.521	0.000	0.000	0.000	0.000
8	A	37	GLU	-1	-1.025	-0.998	12.716	21.400	21.400	0.000	0.000	0.000	0.000
9	A	48	GLU	-1	-0.908	-0.942	42.110	6.777	6.777	0.000	0.000	0.000	0.000
10	A	49	ASN	0	-0.046	-0.024	41.624	-0.138	-0.138	0.000	0.000	0.000	0.000
11	A	50	VAL	0	0.033	0.001	39.583	0.289	0.289	0.000	0.000	0.000	0.000
12	A	51	ARG	1	0.786	0.873	38.307	-7.738	-7.738	0.000	0.000	0.000	0.000
13	A	52	ASN	0	0.039	0.026	37.455	0.435	0.435	0.000	0.000	0.000	0.000
14	A	53	PHE	0	0.029	-0.006	34.565	-0.118	-0.118	0.000	0.000	0.000	0.000
15	A	54	CYS	0	-0.106	-0.038	34.207	0.180	0.180	0.000	0.000	0.000	0.000
16	A	55	ILE	0	0.010	0.003	28.928	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	56	ASN	0	-0.033	-0.023	29.268	0.466	0.466	0.000	0.000	0.000	0.000
18	A	57	GLY	0	0.047	0.033	26.597	-0.238	-0.238	0.000	0.000	0.000	0.000
19	A	58	GLU	-1	-0.851	-0.928	23.395	12.426	12.426	0.000	0.000	0.000	0.000
20	A	59	ILE	0	0.022	0.012	18.999	-0.301	-0.301	0.000	0.000	0.000	0.000
21	A	60	LYS	1	0.826	0.925	19.470	-12.708	-12.708	0.000	0.000	0.000	0.000
22	A	61	ILE	0	-0.002	0.002	13.974	-0.245	-0.245	0.000	0.000	0.000	0.000
23	A	62	CYS	0	-0.039	-0.006	16.076	0.657	0.657	0.000	0.000	0.000	0.000
24	A	63	SER	0	0.050	-0.019	12.429	-0.351	-0.351	0.000	0.000	0.000	0.000
25	A	64	PRO	0	-0.016	-0.003	14.119	0.912	0.912	0.000	0.000	0.000	0.000
26	A	65	ASN	0	0.023	0.020	11.762	-0.129	-0.129	0.000	0.000	0.000	0.000
27	A	66	GLY	0	0.017	0.021	9.335	3.320	3.320	0.000	0.000	0.000	0.000
28	A	67	TYR	0	0.015	0.024	8.835	-2.228	-2.228	0.000	0.000	0.000	0.000
29	A	68	SER	0	0.066	0.028	6.017	4.030	4.030	0.000	0.000	0.000	0.000
30	A	69	PHE	0	0.009	-0.009	7.738	-4.151	-4.151	0.000	0.000	0.000	0.000
31	A	70	ARG	1	0.776	0.847	9.143	-28.949	-28.949	0.000	0.000	0.000	0.000
32	A	71	ILE	0	0.030	0.026	10.264	-2.095	-2.095	0.000	0.000	0.000	0.000
33	A	72	LEU	0	0.009	0.005	12.208	-2.029	-2.029	0.000	0.000	0.000	0.000
34	A	73	ARG	1	0.803	0.859	13.713	-21.373	-21.373	0.000	0.000	0.000	0.000
35	A	74	HIS	0	-0.054	-0.010	14.552	-0.935	-0.935	0.000	0.000	0.000	0.000
36	A	75	ILE	0	0.049	0.041	16.325	-1.130	-1.130	0.000	0.000	0.000	0.000
37	A	76	LEU	0	-0.014	-0.005	18.430	-1.151	-1.151	0.000	0.000	0.000	0.000
38	A	77	LYS	1	0.984	1.000	19.936	-15.361	-15.361	0.000	0.000	0.000	0.000
39	A	78	SER	0	-0.039	-0.020	21.813	-0.785	-0.785	0.000	0.000	0.000	0.000
40	A	79	PHE	0	0.053	0.019	23.769	-0.590	-0.590	0.000	0.000	0.000	0.000
41	A	80	ASP	-1	-0.746	-0.858	25.402	10.516	10.516	0.000	0.000	0.000	0.000
42	A	81	ASN	0	-0.079	-0.040	27.898	-0.241	-0.241	0.000	0.000	0.000	0.000
43	A	82	VAL	0	0.035	0.026	25.074	-0.208	-0.208	0.000	0.000	0.000	0.000
44	A	83	TYR	0	-0.048	-0.019	28.068	-0.116	-0.116	0.000	0.000	0.000	0.000
45	A	84	SER	0	-0.009	-0.023	29.331	-0.430	-0.430	0.000	0.000	0.000	0.000
46	A	85	GLY	0	0.025	0.019	31.759	-0.307	-0.307	0.000	0.000	0.000	0.000
47	A	86	ASN	0	-0.017	-0.035	33.497	-0.140	-0.140	0.000	0.000	0.000	0.000
48	A	87	ARG	1	0.871	0.919	31.541	-9.705	-9.705	0.000	0.000	0.000	0.000
49	A	88	ARG	1	0.891	0.945	35.711	-7.626	-7.626	0.000	0.000	0.000	0.000
50	A	89	LEU	0	0.000	0.003	34.292	0.020	0.020	0.000	0.000	0.000	0.000
51	A	90	ILE	0	-0.015	0.009	29.631	0.262	0.262	0.000	0.000	0.000	0.000
52	A	91	GLY	0	0.038	0.030	29.805	0.416	0.416	0.000	0.000	0.000	0.000
53	A	92	VAL	0	0.004	0.001	29.703	0.318	0.318	0.000	0.000	0.000	0.000
54	A	93	VAL	0	-0.017	-0.005	27.146	0.388	0.388	0.000	0.000	0.000	0.000
55	A	94	LYS	1	0.759	0.846	25.448	-10.756	-10.756	0.000	0.000	0.000	0.000
56	A	95	VAL	0	0.013	0.017	24.623	0.607	0.607	0.000	0.000	0.000	0.000
57	A	96	VAL	0	0.005	-0.005	24.750	0.490	0.490	0.000	0.000	0.000	0.000
58	A	97	ILE	0	0.018	0.012	21.021	0.512	0.512	0.000	0.000	0.000	0.000
59	A	98	GLY	0	0.033	0.016	20.406	0.834	0.834	0.000	0.000	0.000	0.000
60	A	99	LEU	0	-0.024	-0.018	19.802	0.723	0.723	0.000	0.000	0.000	0.000
61	A	100	VAL	0	-0.048	-0.009	20.044	0.452	0.452	0.000	0.000	0.000	0.000
62	A	101	LEU	0	0.032	0.011	16.070	0.580	0.580	0.000	0.000	0.000	0.000
63	A	102	SER	0	-0.098	-0.064	15.380	1.393	1.393	0.000	0.000	0.000	0.000
64	A	103	ALA	0	0.014	0.012	15.606	0.604	0.604	0.000	0.000	0.000	0.000
65	A	104	SER	0	-0.011	-0.014	13.588	1.198	1.198	0.000	0.000	0.000	0.000
66	A	105	PRO	0	-0.038	-0.004	12.553	-1.208	-1.208	0.000	0.000	0.000	0.000
67	A	106	VAL	0	0.010	0.000	14.912	0.463	0.463	0.000	0.000	0.000	0.000
68	A	107	PRO	0	0.024	0.021	15.781	0.065	0.065	0.000	0.000	0.000	0.000
69	A	108	GLU	-1	-0.787	-0.896	17.391	12.631	12.631	0.000	0.000	0.000	0.000
70	A	109	GLY	0	0.023	0.014	20.851	-0.268	-0.268	0.000	0.000	0.000	0.000
71	A	110	MET	0	0.003	-0.002	18.792	0.693	0.693	0.000	0.000	0.000	0.000
72	A	111	ASN	0	0.030	0.002	17.510	0.796	0.796	0.000	0.000	0.000	0.000
73	A	112	TRP	0	0.026	0.011	11.552	-0.809	-0.809	0.000	0.000	0.000	0.000
74	A	113	VAL	0	-0.065	-0.040	15.894	-0.687	-0.687	0.000	0.000	0.000	0.000
75	A	114	TYR	0	0.021	0.015	12.509	0.065	0.065	0.000	0.000	0.000	0.000
76	A	115	LYS	1	0.809	0.877	18.904	-13.782	-13.782	0.000	0.000	0.000	0.000
77	A	116	LEU	0	0.012	0.015	22.083	0.177	0.177	0.000	0.000	0.000	0.000
78	A	117	ARG	1	0.948	0.974	24.604	-10.550	-10.550	0.000	0.000	0.000	0.000
79	A	118	ARG	1	0.909	0.961	26.996	-10.336	-10.336	0.000	0.000	0.000	0.000
80	A	119	THR	0	0.042	0.022	29.972	-0.053	-0.053	0.000	0.000	0.000	0.000
81	A	120	LEU	0	-0.048	-0.028	28.194	0.126	0.126	0.000	0.000	0.000	0.000
82	A	121	ILE	0	0.007	0.019	32.756	-0.209	-0.209	0.000	0.000	0.000	0.000
83	A	122	PHE	0	0.017	-0.012	30.555	0.333	0.333	0.000	0.000	0.000	0.000
84	A	123	GLN	0	0.053	0.024	35.313	-0.409	-0.409	0.000	0.000	0.000	0.000
85	A	124	TRP	0	-0.044	-0.020	35.152	0.306	0.306	0.000	0.000	0.000	0.000
86	A	125	ALA	0	0.041	0.025	38.660	-0.191	-0.191	0.000	0.000	0.000	0.000
87	A	126	GLU	-1	-0.897	-0.958	40.840	7.068	7.068	0.000	0.000	0.000	0.000
88	A	127	SER	0	-0.031	-0.014	43.115	-0.235	-0.235	0.000	0.000	0.000	0.000
89	A	128	HIS	0	-0.023	0.006	38.497	0.028	0.028	0.000	0.000	0.000	0.000
90	A	129	GLY	0	0.034	0.023	37.992	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	130	PRO	0	-0.062	-0.031	37.921	-0.123	-0.123	0.000	0.000	0.000	0.000
92	A	131	LEU	0	0.044	0.012	40.612	-0.129	-0.129	0.000	0.000	0.000	0.000
93	A	132	GLU	-1	-0.895	-0.946	43.783	6.613	6.613	0.000	0.000	0.000	0.000
94	A	133	GLY	0	-0.045	-0.035	45.580	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	134	GLU	-1	-0.792	-0.860	40.022	7.990	7.990	0.000	0.000	0.000	0.000
96	A	135	GLU	-1	-0.817	-0.912	38.750	8.069	8.069	0.000	0.000	0.000	0.000
97	A	136	LEU	0	-0.043	-0.023	31.272	0.012	0.012	0.000	0.000	0.000	0.000
98	A	137	GLU	-1	-0.820	-0.915	34.448	8.936	8.936	0.000	0.000	0.000	0.000
99	A	138	TYR	0	-0.042	-0.040	27.383	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	139	SER	0	-0.020	-0.020	28.741	0.227	0.227	0.000	0.000	0.000	0.000
101	A	140	GLN	0	0.036	0.041	27.085	-0.581	-0.581	0.000	0.000	0.000	0.000
102	A	141	GLU	-1	-0.799	-0.854	22.741	14.009	14.009	0.000	0.000	0.000	0.000
103	A	142	ILE	0	-0.040	-0.028	21.756	-0.437	-0.437	0.000	0.000	0.000	0.000
104	A	143	THR	0	-0.005	-0.010	20.895	0.503	0.503	0.000	0.000	0.000	0.000
105	A	144	TRP	0	-0.066	-0.042	15.503	-1.192	-1.192	0.000	0.000	0.000	0.000
106	A	145	ASP	-1	-0.907	-0.976	18.701	15.735	15.735	0.000	0.000	0.000	0.000
107	A	146	ASP	-1	-0.904	-0.940	16.818	16.887	16.887	0.000	0.000	0.000	0.000
108	A	147	GLU	-1	-0.906	-0.952	16.883	17.477	17.477	0.000	0.000	0.000	0.000
109	A	148	ALA	0	-0.027	-0.019	15.194	-0.417	-0.417	0.000	0.000	0.000	0.000
110	A	149	GLU	-1	-0.810	-0.867	12.290	26.133	26.133	0.000	0.000	0.000	0.000
111	A	150	PHE	0	-0.005	0.006	14.274	-0.534	-0.534	0.000	0.000	0.000	0.000
112	A	151	VAL	0	-0.042	-0.029	13.145	1.158	1.158	0.000	0.000	0.000	0.000
113	A	152	SER	0	-0.039	-0.042	16.257	-1.105	-1.105	0.000	0.000	0.000	0.000
114	A	153	LEU	0	-0.020	-0.008	16.349	0.610	0.610	0.000	0.000	0.000	0.000
115	A	154	GLN	0	-0.010	-0.002	19.938	-0.933	-0.933	0.000	0.000	0.000	0.000
116	A	155	ILE	0	-0.004	-0.005	21.985	0.173	0.173	0.000	0.000	0.000	0.000
117	A	156	ARG	1	0.836	0.893	24.201	-11.722	-11.722	0.000	0.000	0.000	0.000
118	A	157	VAL	0	-0.031	-0.025	26.700	0.321	0.321	0.000	0.000	0.000	0.000
119	A	158	SER	0	-0.011	0.009	29.093	-0.339	-0.339	0.000	0.000	0.000	0.000
120	A	159	ALA	0	-0.017	-0.033	32.104	0.229	0.229	0.000	0.000	0.000	0.000
121	A	160	LYS	1	0.844	0.915	34.348	-8.404	-8.404	0.000	0.000	0.000	0.000
122	A	161	GLN	0	0.006	0.021	37.808	0.093	0.093	0.000	0.000	0.000	0.000
123	A	163	HIS	0	0.048	0.014	40.963	0.131	0.131	0.000	0.000	0.000	0.000
124	A	164	ILE	0	-0.044	-0.013	37.428	-0.057	-0.057	0.000	0.000	0.000	0.000
125	A	165	GLN	0	0.040	0.022	37.317	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	166	GLY	0	-0.002	-0.001	34.976	0.142	0.142	0.000	0.000	0.000	0.000
127	A	167	ARG	1	0.876	0.948	28.920	-10.159	-10.159	0.000	0.000	0.000	0.000
128	A	168	LEU	0	0.059	0.029	31.607	0.152	0.152	0.000	0.000	0.000	0.000
129	A	169	TRP	0	-0.023	-0.024	27.032	0.416	0.416	0.000	0.000	0.000	0.000
130	A	170	CYS	0	-0.009	0.021	27.277	0.348	0.348	0.000	0.000	0.000	0.000
131	A	171	ILE	0	0.065	0.025	27.118	0.007	0.007	0.000	0.000	0.000	0.000
132	A	172	ASN	0	-0.074	-0.054	24.623	-0.290	-0.290	0.000	0.000	0.000	0.000
133	A	173	MET	0	0.024	0.052	22.291	0.286	0.286	0.000	0.000	0.000	0.000
134	A	174	ASN	0	0.045	0.005	17.168	0.475	0.475	0.000	0.000	0.000	0.000
135	A	175	SER	0	0.066	0.023	14.062	-0.298	-0.298	0.000	0.000	0.000	0.000
136	A	176	LYS	1	0.886	0.971	11.864	-22.449	-22.449	0.000	0.000	0.000	0.000
137	A	177	ALA	0	0.027	0.013	15.790	-0.193	-0.193	0.000	0.000	0.000	0.000
138	A	178	CYS	0	-0.032	-0.013	19.497	-0.553	-0.553	0.000	0.000	0.000	0.000
139	A	179	GLN	0	-0.021	-0.015	13.813	0.309	0.309	0.000	0.000	0.000	0.000
140	A	180	LEU	0	0.057	0.026	15.871	-0.240	-0.240	0.000	0.000	0.000	0.000
141	A	181	TRP	0	-0.027	-0.021	19.522	-0.587	-0.587	0.000	0.000	0.000	0.000
142	A	182	ALA	0	-0.007	0.008	21.072	-0.592	-0.592	0.000	0.000	0.000	0.000
143	A	183	ASP	-1	-0.794	-0.858	17.994	17.290	17.290	0.000	0.000	0.000	0.000
144	A	184	MET	0	-0.063	-0.016	21.435	-0.333	-0.333	0.000	0.000	0.000	0.000
145	A	185	GLY	0	0.039	0.026	24.018	-0.617	-0.617	0.000	0.000	0.000	0.000
146	A	186	LEU	0	-0.034	-0.019	26.321	-0.498	-0.498	0.000	0.000	0.000	0.000
147	A	187	LYS	1	0.754	0.858	28.198	-10.621	-10.621	0.000	0.000	0.000	0.000
148	A	188	THR	0	-0.026	-0.020	30.158	-0.100	-0.100	0.000	0.000	0.000	0.000
149	A	189	GLN	0	0.018	0.010	32.815	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	190	GLN	0	-0.049	-0.023	33.205	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	191	SER	0	-0.022	-0.043	35.120	-0.325	-0.325	0.000	0.000	0.000	0.000
152	A	192	GLN	0	-0.051	-0.043	37.723	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	193	GLU	-1	-0.950	-0.948	40.507	6.922	6.922	0.000	0.000	0.000	0.000
154	A	194	ASP	-1	-0.831	-0.878	37.437	8.207	8.207	0.000	0.000	0.000	0.000
155	A	195	GLU	-1	-0.908	-0.955	33.412	8.895	8.895	0.000	0.000	0.000	0.000
156	A	196	ASN	0	-0.034	-0.014	30.580	0.544	0.544	0.000	0.000	0.000	0.000
157	A	197	THR	0	-0.053	-0.051	31.517	0.419	0.419	0.000	0.000	0.000	0.000
158	A	198	SER	0	-0.031	-0.021	30.883	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	199	LEU	0	-0.013	-0.001	32.997	0.051	0.051	0.000	0.000	0.000	0.000
160	A	200	LEU	0	-0.009	-0.015	30.903	0.236	0.236	0.000	0.000	0.000	0.000
161	A	201	LEU	0	0.018	-0.001	34.331	-0.292	-0.292	0.000	0.000	0.000	0.000
162	A	202	GLU	-1	-0.776	-0.849	30.445	10.539	10.539	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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