FMO DATABASE

FMODB ID: YVMR2

Calculation Name: 1WEH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WEH

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLJ9

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	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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1702387.32397
FMO2-HF: Nuclear repulsion	1638839.969493
FMO2-HF: Total energy	-63547.354477
FMO2-MP2: Total energy	-63736.588421

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.
-7.487	-2.696	5.604	-3.34	-7.053	0

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 : 0.046 / q_NPA : 0.025

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	LEU	0	0.017	0.017	2.844	-2.409	1.312	0.451	-1.807	-2.365	-0.002
4	A	4	LEU	0	0.012	0.024	5.018	-0.287	-0.265	-0.001	-0.004	-0.017	0.000
5	A	5	ALA	0	0.012	0.001	8.525	0.269	0.269	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.026	-0.021	11.164	-0.055	-0.055	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.002	0.008	13.897	0.049	0.049	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.006	0.001	17.503	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.027	0.001	19.986	0.010	0.010	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.013	-0.010	22.112	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.921	0.955	23.102	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.044	0.001	22.918	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.006	-0.020	24.621	0.013	0.013	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.013	-0.017	24.359	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.849	-0.904	25.502	0.085	0.085	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.865	-0.917	26.529	0.044	0.044	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.035	-0.002	26.217	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.029	-0.023	24.365	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.025	0.010	20.871	0.017	0.017	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.017	0.007	21.017	0.017	0.017	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.849	0.940	20.753	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	TRP	0	0.004	-0.011	18.111	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.000	0.009	16.510	0.031	0.031	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.763	0.848	15.448	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.008	-0.024	15.279	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.010	0.008	12.288	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.844	-0.908	10.956	0.154	0.154	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.036	-0.012	11.194	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.035	-0.020	7.404	-0.062	-0.062	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.006	0.010	6.756	-0.094	-0.094	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.769	-0.859	7.445	-0.182	-0.182	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.815	-0.864	9.541	-0.273	-0.273	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.013	0.004	5.892	-0.085	-0.085	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.090	-0.041	3.779	-1.714	-1.108	0.008	-0.187	-0.426	-0.001
35	A	35	GLY	0	0.060	0.017	3.434	0.747	1.523	0.136	-0.245	-0.667	0.000
36	A	36	LEU	0	-0.032	-0.020	4.527	-1.594	-1.605	0.006	0.056	-0.051	0.000
37	A	37	ALA	0	0.012	0.018	7.639	0.336	0.336	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.007	0.016	9.586	-0.192	-0.192	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.051	-0.012	13.205	0.021	0.021	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.037	0.003	14.940	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.026	0.021	15.925	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.039	0.002	18.257	0.016	0.016	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.000	0.016	20.580	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.044	-0.008	19.620	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.061	-0.005	16.085	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.773	-0.869	15.227	0.295	0.295	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.041	-0.003	16.310	0.026	0.026	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.025	0.004	13.187	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.025	0.022	11.572	0.061	0.061	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.853	0.911	11.753	-0.176	-0.176	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.014	0.012	13.557	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.025	-0.004	7.313	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.783	0.860	6.467	-1.003	-1.003	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.035	-0.006	9.994	-0.073	-0.073	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.786	0.882	9.590	-0.138	-0.138	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.010	0.004	7.512	-0.085	-0.085	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.031	0.028	4.191	-0.434	-0.322	-0.001	-0.015	-0.096	0.000
58	A	58	LEU	0	-0.018	-0.007	2.604	-0.776	-1.345	5.006	-1.161	-3.275	0.003
59	A	59	VAL	0	-0.007	-0.008	4.469	-0.061	0.073	-0.001	0.023	-0.156	0.000
60	A	60	VAL	0	0.019	0.009	6.713	-0.180	-0.180	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.042	-0.002	9.278	-0.183	-0.183	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.043	-0.006	13.083	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.016	-0.041	15.509	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.014	-0.008	18.618	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.041	0.017	21.391	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.000	0.003	24.256	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.023	-0.013	25.561	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.031	-0.018	23.452	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.070	0.033	26.522	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.817	-0.881	28.174	0.112	0.112	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.725	0.861	23.516	-0.115	-0.115	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.930	0.932	24.111	-0.118	-0.118	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.050	0.048	21.110	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.005	0.001	15.856	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.051	-0.031	15.030	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.006	-0.017	15.877	0.047	0.047	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.032	-0.008	12.680	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.019	-0.008	11.074	0.125	0.125	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.787	-0.858	7.107	1.305	1.305	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.021	-0.013	7.141	-0.086	-0.086	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.806	-0.875	10.803	0.299	0.299	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.028	-0.016	12.804	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.042	0.031	15.243	-0.052	-0.052	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.032	-0.013	18.927	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.010	-0.003	20.888	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.018	-0.017	23.663	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.059	0.029	23.021	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.046	0.010	22.189	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.021	0.026	20.216	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.803	0.899	18.053	-0.142	-0.142	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.023	0.006	17.275	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.037	0.020	17.221	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.865	0.920	14.617	-0.152	-0.152	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.027	-0.010	12.917	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.021	-0.004	12.564	-0.052	-0.052	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.838	-0.901	13.186	-0.444	-0.444	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.056	-0.026	8.574	-0.130	-0.130	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.015	0.015	7.772	-0.202	-0.202	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.015	-0.010	7.646	-0.102	-0.102	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.019	-0.004	9.347	0.078	0.078	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.071	-0.052	11.304	0.052	0.052	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.042	0.019	14.005	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.008	0.009	15.905	0.042	0.042	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.024	0.015	16.767	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.030	0.018	20.362	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.008	-0.003	23.235	0.019	0.019	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.007	0.019	24.675	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.042	0.006	25.937	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.003	0.006	24.580	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.041	0.023	20.689	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.023	0.020	22.289	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.010	0.001	24.477	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.861	-0.934	19.005	0.061	0.061	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.007	0.017	20.217	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.018	-0.003	21.517	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.027	-0.017	21.660	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.008	0.000	18.258	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	118	TRP	0	-0.047	-0.037	19.752	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.007	-0.001	22.730	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.029	-0.009	18.763	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.007	0.009	19.241	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.014	0.001	22.862	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.007	-0.006	25.017	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.748	0.862	25.614	0.129	0.129	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.948	0.967	25.122	0.141	0.141	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.006	0.011	21.318	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.005	0.003	19.703	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.026	0.017	17.474	0.022	0.022	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.762	0.874	11.522	0.552	0.552	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.021	0.012	14.029	0.071	0.071	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.028	0.016	15.299	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.004	0.007	17.326	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.015	-0.011	18.887	0.018	0.018	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.795	-0.911	21.189	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.014	-0.014	22.599	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.026	-0.010	25.568	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	TRP	0	-0.012	-0.021	22.504	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.018	0.015	26.527	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.011	0.015	29.172	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.114	-0.053	29.244	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.053	-0.033	25.968	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.981	0.984	30.105	0.030	0.030	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.024	0.015	32.742	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	HIS	0	-0.030	-0.027	34.933	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.001	0.005	36.687	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.939	-0.972	36.610	-0.057	-0.057	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.067	-0.009	31.419	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.080	0.036	33.522	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.011	-0.016	32.608	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.862	-0.944	31.218	-0.092	-0.092	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.789	-0.881	28.865	-0.112	-0.112	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.016	-0.005	27.465	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.008	0.003	26.996	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.060	-0.017	23.849	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.070	-0.022	22.486	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.903	0.945	17.231	0.293	0.293	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.015	-0.001	21.811	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.030	-0.018	17.272	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.006	-0.009	20.549	0.019	0.019	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.889	-0.937	21.655	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.699	-0.849	17.397	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.825	-0.906	17.173	-0.154	-0.154	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.769	-0.868	18.602	-0.137	-0.137	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.032	-0.007	13.155	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.734	0.844	13.925	0.040	0.040	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.817	0.891	14.721	0.064	0.064	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.040	-0.013	13.241	-0.041	-0.041	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.017	0.023	9.261	-0.059	-0.059	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.783	0.858	11.353	0.087	0.087	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.046	-0.010	13.141	0.018	0.018	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.071	-0.016	9.936	-0.208	-0.208	0.000	0.000	0.000	0.000

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