FMO DATABASE

FMODB ID: MVLQZ

Calculation Name: 5WFB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WFB

Chain ID: A

ChEMBL ID:

UniProt ID: Q96N21

Base Structure: X-ray

Registration Date: 2023-06-22

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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1104798.953724
FMO2-HF: Nuclear repulsion	1055010.052125
FMO2-HF: Total energy	-49788.901599
FMO2-MP2: Total energy	-49935.92114

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-1.354	1.496	-0.034	-1.429	-1.387	0.001

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.026

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	4	ALA	0	-0.048	-0.005	3.489	-1.926	0.897	-0.033	-1.406	-1.384	0.001
4	A	5	PRO	0	0.035	0.012	4.270	-0.785	-0.758	-0.001	-0.023	-0.003	0.000
5	A	6	PRO	0	0.004	0.012	5.159	0.083	0.083	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.069	0.027	6.081	0.212	0.212	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.964	0.981	8.632	0.871	0.871	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.777	-0.901	9.490	-0.767	-0.767	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.799	0.874	9.334	0.466	0.466	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.017	-0.001	11.943	0.062	0.062	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.035	0.011	14.202	0.031	0.031	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.046	0.012	14.809	0.044	0.044	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.006	-0.008	16.032	0.037	0.037	0.000	0.000	0.000	0.000
14	A	15	HIS	0	-0.024	-0.015	18.231	0.018	0.018	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.817	0.899	18.903	0.264	0.264	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.015	0.012	19.468	0.015	0.015	0.000	0.000	0.000	0.000
17	A	18	PRO	0	-0.009	-0.004	22.316	0.013	0.013	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.015	0.014	24.044	0.011	0.011	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.013	0.005	20.442	0.009	0.009	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.026	-0.015	24.719	0.012	0.012	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.924	0.970	26.836	0.084	0.084	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.010	-0.005	28.301	0.006	0.006	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.043	-0.030	25.725	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.036	-0.014	28.844	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.758	-0.854	31.249	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.816	-0.903	32.964	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.924	-0.964	36.174	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.004	0.011	37.512	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.054	-0.038	36.297	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	31	CYS	0	0.003	0.022	31.225	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.007	-0.012	33.112	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.059	0.022	33.054	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.041	0.010	31.068	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.016	0.001	28.586	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.025	-0.001	27.723	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.791	-0.864	27.138	-0.127	-0.127	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.963	-0.979	26.149	-0.145	-0.145	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.003	-0.012	22.776	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.010	-0.007	22.193	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.953	0.982	22.127	0.132	0.132	0.000	0.000	0.000	0.000
41	A	42	ILE	0	0.030	0.026	18.094	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.096	-0.046	17.743	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	44	HIS	0	-0.018	-0.033	17.392	-0.049	-0.049	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.847	-0.878	16.489	-0.304	-0.304	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.001	-0.014	11.848	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.031	-0.009	9.963	0.035	0.035	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.076	0.034	9.442	0.028	0.028	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.002	0.009	10.029	0.091	0.091	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.007	-0.010	13.563	0.078	0.078	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.011	-0.012	8.130	-0.085	-0.085	0.000	0.000	0.000	0.000
51	A	52	CYS	0	-0.035	-0.006	11.426	0.063	0.063	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.020	0.008	13.727	0.054	0.054	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.009	-0.006	15.750	0.036	0.036	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.814	-0.879	12.160	-0.208	-0.208	0.000	0.000	0.000	0.000
55	A	56	TYR	0	-0.057	-0.041	16.639	0.031	0.031	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.003	-0.013	19.365	0.021	0.021	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.018	0.011	18.579	0.015	0.015	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.001	0.014	20.282	0.020	0.020	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.940	0.975	22.103	0.083	0.083	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.017	0.003	24.659	0.007	0.007	0.000	0.000	0.000	0.000
61	A	62	HIS	0	-0.042	-0.033	24.699	0.008	0.008	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.053	-0.029	25.940	0.005	0.005	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.050	-0.011	27.873	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.003	-0.041	30.187	0.006	0.006	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.036	-0.009	32.923	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	67	HIS	0	0.007	0.007	34.488	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.052	0.024	30.926	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.835	0.935	29.695	0.012	0.012	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.002	0.001	30.504	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.802	0.918	30.574	0.050	0.050	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.011	0.007	25.241	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.002	0.000	27.386	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.938	0.974	29.482	0.042	0.042	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.007	0.002	25.050	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.011	-0.015	22.885	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.051	0.028	26.176	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.072	-0.070	27.443	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.002	-0.017	22.104	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	80	CYS	0	-0.046	-0.009	24.999	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.025	-0.004	26.817	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	HIS	1	0.885	0.950	27.009	0.092	0.092	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.038	0.028	22.916	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.019	0.007	17.677	0.013	0.013	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.083	0.008	19.686	0.010	0.010	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.070	0.000	11.048	0.012	0.012	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.045	0.011	16.701	0.016	0.016	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.033	0.014	18.019	0.025	0.025	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.053	-0.001	15.028	0.023	0.023	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.050	-0.035	13.341	0.030	0.030	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.038	0.027	16.656	0.025	0.025	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.984	0.998	20.051	0.060	0.060	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.932	0.988	12.340	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.060	-0.027	16.440	0.035	0.035	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.075	0.004	20.394	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.002	0.005	23.350	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.065	0.021	20.256	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.010	-0.004	24.879	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.005	0.004	27.503	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.901	-0.948	27.162	0.011	0.011	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.009	-0.003	29.223	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.010	-0.018	30.949	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.038	-0.015	33.040	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.005	0.005	33.626	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.007	-0.012	35.159	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.020	0.005	37.765	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.021	0.010	40.281	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.013	-0.002	43.161	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.845	-0.930	43.853	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.018	-0.024	45.570	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.010	0.013	47.725	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	HIS	0	-0.039	-0.011	45.032	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.042	0.033	46.637	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	ASN	0	0.033	0.000	43.972	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.014	-0.014	43.274	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.001	0.003	37.538	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	TYR	0	0.020	0.016	38.045	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.009	-0.005	38.652	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.946	0.976	38.647	0.024	0.024	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.016	0.003	33.408	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.912	0.954	34.705	0.002	0.002	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.002	0.002	35.987	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.006	0.002	33.615	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.002	0.007	31.559	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.010	-0.009	32.097	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.922	-0.951	34.346	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.022	-0.017	26.777	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.003	-0.004	29.759	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.004	0.002	30.817	0.003	0.003	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.008	0.010	29.528	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.063	-0.034	23.815	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.073	-0.051	26.069	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.057	-0.015	29.072	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)