FMO DATABASE

FMODB ID: V57Y1

Calculation Name: 1W30-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W30

Chain ID: A

ChEMBL ID:

UniProt ID: P9WHK3

Base Structure: X-ray

Registration Date: 2023-09-20

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	174
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1697522.391058
FMO2-HF: Nuclear repulsion	1632964.437392
FMO2-HF: Total energy	-64557.953666
FMO2-MP2: Total energy	-64750.641996

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:12:GLU)

Summations of interaction energy for fragment #1(A:12:GLU)

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.
-172.605	-179.673	34.864	-14.343	-13.452	0.12

Interaction energy analysis for fragmet #1(A:12:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.798 / q_NPA : -0.874

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	14	ARG	1	0.847	0.913	3.883	-27.937	-25.993	-0.019	-1.044	-0.881	0.004
4	A	15	GLU	-1	-0.851	-0.914	6.849	20.002	20.002	0.000	0.000	0.000	0.000
5	A	16	LEU	0	0.022	0.011	10.305	0.444	0.444	0.000	0.000	0.000	0.000
6	A	17	MET	0	-0.034	-0.008	13.064	-1.305	-1.305	0.000	0.000	0.000	0.000
7	A	18	SER	0	0.103	0.048	15.960	-0.047	-0.047	0.000	0.000	0.000	0.000
8	A	19	ALA	0	0.043	0.002	17.315	-0.444	-0.444	0.000	0.000	0.000	0.000
9	A	20	ALA	0	0.035	0.026	20.029	-0.515	-0.515	0.000	0.000	0.000	0.000
10	A	21	ASN	0	-0.001	0.020	19.015	0.136	0.136	0.000	0.000	0.000	0.000
11	A	22	VAL	0	0.015	0.026	18.914	-0.326	-0.326	0.000	0.000	0.000	0.000
12	A	23	GLY	0	0.053	0.031	21.709	-0.402	-0.402	0.000	0.000	0.000	0.000
13	A	24	ARG	1	0.939	0.980	24.980	-10.914	-10.914	0.000	0.000	0.000	0.000
14	A	25	THR	0	-0.040	-0.019	22.619	-0.263	-0.263	0.000	0.000	0.000	0.000
15	A	26	ILE	0	0.010	-0.004	23.763	-0.167	-0.167	0.000	0.000	0.000	0.000
16	A	27	SER	0	0.026	0.007	26.926	-0.388	-0.388	0.000	0.000	0.000	0.000
17	A	28	ARG	1	0.832	0.929	24.700	-12.239	-12.239	0.000	0.000	0.000	0.000
18	A	29	ILE	0	-0.020	-0.019	24.833	-0.153	-0.153	0.000	0.000	0.000	0.000
19	A	30	ALA	0	0.027	0.013	29.434	-0.233	-0.233	0.000	0.000	0.000	0.000
20	A	31	HIS	0	-0.006	-0.006	32.476	-0.415	-0.415	0.000	0.000	0.000	0.000
21	A	32	GLN	0	0.035	0.023	29.737	0.250	0.250	0.000	0.000	0.000	0.000
22	A	33	ILE	0	-0.028	-0.016	31.154	-0.112	-0.112	0.000	0.000	0.000	0.000
23	A	34	ILE	0	0.012	0.035	34.687	-0.155	-0.155	0.000	0.000	0.000	0.000
24	A	35	GLU	-1	-0.908	-0.959	35.426	8.742	8.742	0.000	0.000	0.000	0.000
25	A	36	LYS	1	0.755	0.864	32.610	-9.692	-9.692	0.000	0.000	0.000	0.000
26	A	37	THR	0	-0.108	-0.090	36.889	-0.096	-0.096	0.000	0.000	0.000	0.000
27	A	38	ALA	0	0.047	0.035	39.704	-0.130	-0.130	0.000	0.000	0.000	0.000
28	A	39	LEU	0	-0.058	-0.029	38.546	-0.141	-0.141	0.000	0.000	0.000	0.000
29	A	40	ASP	-1	-0.891	-0.938	42.182	7.540	7.540	0.000	0.000	0.000	0.000
30	A	41	ASP	-1	-0.961	-0.974	44.563	6.760	6.760	0.000	0.000	0.000	0.000
31	A	42	PRO	0	-0.069	-0.049	47.356	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	43	VAL	0	0.020	0.021	48.186	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	44	GLY	0	0.005	-0.011	49.815	-0.140	-0.140	0.000	0.000	0.000	0.000
34	A	45	PRO	0	-0.011	0.004	49.766	0.089	0.089	0.000	0.000	0.000	0.000
35	A	46	ASP	-1	-0.915	-0.963	46.988	6.691	6.691	0.000	0.000	0.000	0.000
36	A	47	ALA	0	0.000	0.019	45.329	0.155	0.155	0.000	0.000	0.000	0.000
37	A	48	PRO	0	-0.020	0.001	42.046	-0.074	-0.074	0.000	0.000	0.000	0.000
38	A	49	ARG	1	0.871	0.905	43.208	-6.971	-6.971	0.000	0.000	0.000	0.000
39	A	50	VAL	0	0.038	0.027	37.625	0.122	0.122	0.000	0.000	0.000	0.000
40	A	51	VAL	0	-0.034	-0.018	37.233	-0.084	-0.084	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.024	-0.001	32.398	0.229	0.229	0.000	0.000	0.000	0.000
42	A	53	LEU	0	-0.020	-0.016	32.937	-0.138	-0.138	0.000	0.000	0.000	0.000
43	A	54	GLY	0	-0.001	0.000	29.000	0.272	0.272	0.000	0.000	0.000	0.000
44	A	55	ILE	0	0.026	0.008	25.611	-0.266	-0.266	0.000	0.000	0.000	0.000
45	A	56	PRO	0	-0.037	0.002	26.015	0.437	0.437	0.000	0.000	0.000	0.000
46	A	57	THR	0	-0.024	-0.014	22.399	0.175	0.175	0.000	0.000	0.000	0.000
47	A	58	ARG	1	0.767	0.823	17.018	-16.262	-16.262	0.000	0.000	0.000	0.000
48	A	59	GLY	0	0.086	0.056	23.222	-0.114	-0.114	0.000	0.000	0.000	0.000
49	A	60	VAL	0	0.004	0.016	25.424	-0.310	-0.310	0.000	0.000	0.000	0.000
50	A	61	THR	0	-0.022	0.001	25.046	-0.176	-0.176	0.000	0.000	0.000	0.000
51	A	62	LEU	0	0.008	0.001	23.382	-0.129	-0.129	0.000	0.000	0.000	0.000
52	A	63	ALA	0	0.047	0.023	26.559	-0.203	-0.203	0.000	0.000	0.000	0.000
53	A	64	ASN	0	0.012	0.006	30.061	-0.367	-0.367	0.000	0.000	0.000	0.000
54	A	65	ARG	1	0.701	0.794	23.602	-12.000	-12.000	0.000	0.000	0.000	0.000
55	A	66	LEU	0	0.013	0.009	28.009	-0.128	-0.128	0.000	0.000	0.000	0.000
56	A	67	ALA	0	0.044	0.028	31.184	-0.204	-0.204	0.000	0.000	0.000	0.000
57	A	68	GLY	0	-0.004	0.006	33.436	-0.246	-0.246	0.000	0.000	0.000	0.000
58	A	69	ASN	0	-0.072	-0.070	29.986	0.164	0.164	0.000	0.000	0.000	0.000
59	A	70	ILE	0	0.014	0.001	33.561	-0.105	-0.105	0.000	0.000	0.000	0.000
60	A	71	THR	0	-0.026	-0.005	36.270	-0.227	-0.227	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.882	-0.918	33.622	8.961	8.961	0.000	0.000	0.000	0.000
62	A	73	TYR	0	-0.133	-0.084	32.775	0.064	0.064	0.000	0.000	0.000	0.000
63	A	74	SER	0	0.042	0.016	38.726	-0.117	-0.117	0.000	0.000	0.000	0.000
64	A	75	GLY	0	-0.020	0.009	41.392	-0.183	-0.183	0.000	0.000	0.000	0.000
65	A	76	ILE	0	0.006	0.001	41.012	-0.100	-0.100	0.000	0.000	0.000	0.000
66	A	77	HIS	0	-0.019	-0.004	40.754	0.292	0.292	0.000	0.000	0.000	0.000
67	A	78	VAL	0	0.012	0.015	36.713	-0.106	-0.106	0.000	0.000	0.000	0.000
68	A	79	GLY	0	0.029	0.019	39.076	0.049	0.049	0.000	0.000	0.000	0.000
69	A	80	HIS	0	-0.039	-0.039	34.354	0.074	0.074	0.000	0.000	0.000	0.000
70	A	81	GLY	0	0.031	0.017	34.475	-0.235	-0.235	0.000	0.000	0.000	0.000
71	A	82	ALA	0	-0.069	-0.026	31.640	0.356	0.356	0.000	0.000	0.000	0.000
72	A	83	LEU	0	0.029	0.008	31.422	-0.318	-0.318	0.000	0.000	0.000	0.000
73	A	84	ASP	-1	-0.816	-0.911	29.582	10.578	10.578	0.000	0.000	0.000	0.000
74	A	85	ILE	0	-0.025	-0.005	26.007	-0.163	-0.163	0.000	0.000	0.000	0.000
75	A	86	THR	0	-0.066	-0.065	28.712	0.319	0.319	0.000	0.000	0.000	0.000
76	A	87	LEU	0	-0.028	-0.006	29.906	0.030	0.030	0.000	0.000	0.000	0.000
77	A	88	TYR	0	-0.051	-0.050	31.604	-0.074	-0.074	0.000	0.000	0.000	0.000
78	A	89	ARG	1	0.882	0.973	24.369	-11.598	-11.598	0.000	0.000	0.000	0.000
79	A	90	ASP	-1	-0.850	-0.906	26.508	11.558	11.558	0.000	0.000	0.000	0.000
80	A	99	PRO	0	-0.004	-0.030	25.206	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	100	LEU	0	-0.030	-0.002	24.330	0.042	0.042	0.000	0.000	0.000	0.000
82	A	101	ALA	0	0.007	0.009	27.714	-0.321	-0.321	0.000	0.000	0.000	0.000
83	A	102	SER	0	0.027	0.003	30.353	0.082	0.082	0.000	0.000	0.000	0.000
84	A	103	THR	0	-0.004	0.003	33.528	0.216	0.216	0.000	0.000	0.000	0.000
85	A	104	SER	0	-0.038	-0.011	34.947	-0.286	-0.286	0.000	0.000	0.000	0.000
86	A	105	ILE	0	0.063	0.028	36.624	0.215	0.215	0.000	0.000	0.000	0.000
87	A	106	PRO	0	0.014	0.019	38.491	-0.149	-0.149	0.000	0.000	0.000	0.000
88	A	107	ALA	0	0.029	0.000	41.353	-0.089	-0.089	0.000	0.000	0.000	0.000
89	A	108	GLY	0	0.019	0.008	45.185	0.009	0.009	0.000	0.000	0.000	0.000
90	A	109	GLY	0	0.017	0.026	43.288	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	110	ILE	0	-0.007	-0.009	39.037	0.051	0.051	0.000	0.000	0.000	0.000
92	A	111	ASP	-1	-0.804	-0.892	42.354	7.030	7.030	0.000	0.000	0.000	0.000
93	A	112	ASP	-1	-0.831	-0.890	45.269	6.711	6.711	0.000	0.000	0.000	0.000
94	A	113	ALA	0	-0.036	0.001	41.191	0.009	0.009	0.000	0.000	0.000	0.000
95	A	114	LEU	0	-0.020	-0.006	37.729	0.039	0.039	0.000	0.000	0.000	0.000
96	A	115	VAL	0	0.013	0.002	34.790	0.092	0.092	0.000	0.000	0.000	0.000
97	A	116	ILE	0	-0.004	0.002	31.108	0.186	0.186	0.000	0.000	0.000	0.000
98	A	117	LEU	0	0.034	0.012	29.689	0.087	0.087	0.000	0.000	0.000	0.000
99	A	118	VAL	0	-0.009	-0.010	26.349	0.245	0.245	0.000	0.000	0.000	0.000
100	A	119	ASP	-1	-0.807	-0.921	22.845	13.247	13.247	0.000	0.000	0.000	0.000
101	A	120	ASP	-1	-0.859	-0.953	19.022	15.862	15.862	0.000	0.000	0.000	0.000
102	A	121	VAL	0	-0.036	-0.028	15.409	0.490	0.490	0.000	0.000	0.000	0.000
103	A	122	LEU	0	0.000	0.016	18.655	-0.265	-0.265	0.000	0.000	0.000	0.000
104	A	123	TYR	0	0.070	0.013	14.537	0.988	0.988	0.000	0.000	0.000	0.000
105	A	124	SER	0	0.055	0.040	18.833	-0.537	-0.537	0.000	0.000	0.000	0.000
106	A	125	GLY	0	0.032	0.010	21.250	-0.516	-0.516	0.000	0.000	0.000	0.000
107	A	126	ARG	1	0.809	0.879	23.198	-13.071	-13.071	0.000	0.000	0.000	0.000
108	A	127	SER	0	0.032	0.019	22.612	-0.389	-0.389	0.000	0.000	0.000	0.000
109	A	128	VAL	0	0.037	0.019	25.313	-0.391	-0.391	0.000	0.000	0.000	0.000
110	A	129	ARG	1	0.870	0.915	27.779	-10.099	-10.099	0.000	0.000	0.000	0.000
111	A	130	SER	0	0.007	-0.019	28.718	-0.212	-0.212	0.000	0.000	0.000	0.000
112	A	131	ALA	0	0.011	0.000	29.551	-0.311	-0.311	0.000	0.000	0.000	0.000
113	A	132	LEU	0	-0.024	-0.021	31.307	-0.301	-0.301	0.000	0.000	0.000	0.000
114	A	133	ASP	-1	-0.835	-0.874	33.541	8.836	8.836	0.000	0.000	0.000	0.000
115	A	134	ALA	0	0.041	0.015	33.731	-0.250	-0.250	0.000	0.000	0.000	0.000
116	A	135	LEU	0	-0.008	-0.013	34.865	-0.192	-0.192	0.000	0.000	0.000	0.000
117	A	136	ARG	1	0.840	0.918	37.080	-8.470	-8.470	0.000	0.000	0.000	0.000
118	A	137	ASP	-1	-0.861	-0.892	39.055	7.752	7.752	0.000	0.000	0.000	0.000
119	A	138	VAL	0	-0.082	-0.037	38.334	-0.101	-0.101	0.000	0.000	0.000	0.000
120	A	139	GLY	0	0.041	0.018	41.329	-0.183	-0.183	0.000	0.000	0.000	0.000
121	A	140	ARG	1	0.826	0.895	42.096	-7.039	-7.039	0.000	0.000	0.000	0.000
122	A	141	PRO	0	0.007	0.030	39.051	-0.145	-0.145	0.000	0.000	0.000	0.000
123	A	142	ARG	1	0.775	0.850	42.056	-6.861	-6.861	0.000	0.000	0.000	0.000
124	A	143	ALA	0	-0.032	-0.024	39.289	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	144	VAL	0	0.004	0.001	33.814	0.011	0.011	0.000	0.000	0.000	0.000
126	A	145	GLN	0	0.031	0.035	32.999	0.173	0.173	0.000	0.000	0.000	0.000
127	A	146	LEU	0	-0.023	-0.008	25.724	0.102	0.102	0.000	0.000	0.000	0.000
128	A	147	ALA	0	0.029	0.024	27.547	0.053	0.053	0.000	0.000	0.000	0.000
129	A	148	VAL	0	0.005	0.001	22.065	0.089	0.089	0.000	0.000	0.000	0.000
130	A	149	LEU	0	0.014	0.009	19.547	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	150	VAL	0	-0.022	-0.019	15.430	0.422	0.422	0.000	0.000	0.000	0.000
132	A	151	ASP	-1	-0.748	-0.821	18.895	14.637	14.637	0.000	0.000	0.000	0.000
133	A	152	ARG	1	0.814	0.893	11.246	-23.366	-23.366	0.000	0.000	0.000	0.000
134	A	153	GLY	0	0.011	0.008	15.650	0.980	0.980	0.000	0.000	0.000	0.000
135	A	154	HIS	0	-0.079	-0.079	13.983	-0.976	-0.976	0.000	0.000	0.000	0.000
136	A	155	ARG	1	0.776	0.861	18.490	-14.592	-14.592	0.000	0.000	0.000	0.000
137	A	156	GLU	-1	-0.811	-0.893	20.529	15.027	15.027	0.000	0.000	0.000	0.000
138	A	157	LEU	0	0.016	0.011	24.225	-0.534	-0.534	0.000	0.000	0.000	0.000
139	A	158	PRO	0	0.004	0.012	26.985	0.376	0.376	0.000	0.000	0.000	0.000
140	A	159	LEU	0	-0.014	-0.006	27.088	-0.325	-0.325	0.000	0.000	0.000	0.000
141	A	160	ARG	1	0.860	0.884	26.383	-9.612	-9.612	0.000	0.000	0.000	0.000
142	A	161	ALA	0	-0.003	0.011	25.348	-0.349	-0.349	0.000	0.000	0.000	0.000
143	A	162	ASP	-1	-0.813	-0.875	27.328	9.592	9.592	0.000	0.000	0.000	0.000
144	A	163	TYR	0	0.037	0.001	28.310	-0.124	-0.124	0.000	0.000	0.000	0.000
145	A	164	VAL	0	0.017	0.010	21.974	0.247	0.247	0.000	0.000	0.000	0.000
146	A	165	GLY	0	0.012	0.001	22.408	-0.302	-0.302	0.000	0.000	0.000	0.000
147	A	166	LYS	1	0.852	0.905	16.022	-18.599	-18.599	0.000	0.000	0.000	0.000
148	A	167	ASN	0	0.051	0.027	18.890	0.347	0.347	0.000	0.000	0.000	0.000
149	A	168	VAL	0	-0.042	-0.034	12.829	0.345	0.345	0.000	0.000	0.000	0.000
150	A	169	PRO	0	0.035	0.012	14.083	0.465	0.465	0.000	0.000	0.000	0.000
151	A	170	THR	0	-0.004	0.022	10.559	1.550	1.550	0.000	0.000	0.000	0.000
152	A	171	SER	0	0.009	0.005	8.385	-2.293	-2.293	0.000	0.000	0.000	0.000
153	A	172	ARG	1	0.858	0.895	10.825	-17.796	-17.796	0.000	0.000	0.000	0.000
154	A	173	SER	0	-0.028	-0.012	7.341	1.349	1.349	0.000	0.000	0.000	0.000
155	A	174	GLU	-1	-0.791	-0.844	5.650	46.581	46.581	0.000	0.000	0.000	0.000
156	A	175	SER	0	0.005	0.009	7.340	-5.704	-5.704	0.000	0.000	0.000	0.000
157	A	176	VAL	0	-0.011	-0.018	8.535	2.253	2.253	0.000	0.000	0.000	0.000
158	A	177	HIS	0	-0.024	-0.015	8.525	-2.794	-2.794	0.000	0.000	0.000	0.000
159	A	178	VAL	0	0.039	0.033	12.774	0.169	0.169	0.000	0.000	0.000	0.000
160	A	179	ARG	1	0.794	0.910	12.965	-19.178	-19.178	0.000	0.000	0.000	0.000
161	A	180	LEU	0	0.059	0.011	16.903	-0.305	-0.305	0.000	0.000	0.000	0.000
162	A	181	ARG	1	0.930	0.956	20.602	-11.815	-11.815	0.000	0.000	0.000	0.000
163	A	182	GLU	-1	-0.796	-0.878	22.139	11.715	11.715	0.000	0.000	0.000	0.000
164	A	183	HIS	1	0.816	0.888	21.108	-12.509	-12.509	0.000	0.000	0.000	0.000
165	A	184	ASP	-1	-0.721	-0.822	16.620	16.204	16.204	0.000	0.000	0.000	0.000
166	A	185	GLY	0	0.016	0.027	17.600	0.570	0.570	0.000	0.000	0.000	0.000
167	A	186	ARG	1	0.901	0.932	16.641	-15.422	-15.422	0.000	0.000	0.000	0.000
168	A	187	ASP	-1	-0.743	-0.820	18.440	13.119	13.119	0.000	0.000	0.000	0.000
169	A	188	GLY	0	0.005	-0.012	15.872	0.176	0.176	0.000	0.000	0.000	0.000
170	A	189	VAL	0	-0.005	0.001	13.287	-0.275	-0.275	0.000	0.000	0.000	0.000
171	A	190	VAL	0	-0.010	-0.001	8.026	0.296	0.296	0.000	0.000	0.000	0.000
172	A	191	ILE	0	0.033	0.024	5.886	-1.576	-1.576	0.000	0.000	0.000	0.000
173	A	192	SER	0	-0.024	-0.028	4.601	0.383	0.448	-0.001	-0.035	-0.028	0.000
174	A	193	ARG	1	0.814	0.889	1.734	-130.634	-139.711	34.884	-13.264	-12.543	0.116

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLU)