FMO DATABASE

FMODB ID: 82QLY

Calculation Name: 3VX7-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VX7

Chain ID: B

ChEMBL ID:

UniProt ID: W0TH64

Base Structure: X-ray

Registration Date: 2023-03-14

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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1540808.134308
FMO2-HF: Nuclear repulsion	1479200.016055
FMO2-HF: Total energy	-61608.118253
FMO2-MP2: Total energy	-61789.485792

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(B:-3:PRO)

Summations of interaction energy for fragment #1(B:-3:PRO)

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.
-3.956	-1.878	-0.015	-0.943	-1.12	0.005

Interaction energy analysis for fragmet #1(B:-3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.002

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	B	-1	GLY	0	0.050	0.018	3.746	-2.214	-0.196	-0.014	-0.935	-1.069	0.005
4	B	0	SER	0	-0.064	-0.039	6.109	0.109	0.109	0.000	0.000	0.000	0.000
5	B	1	MET	0	-0.045	-0.030	4.655	-0.089	-0.029	-0.001	-0.008	-0.051	0.000
6	B	2	LEU	0	0.011	0.028	9.865	0.189	0.189	0.000	0.000	0.000	0.000
7	B	3	THR	0	0.012	0.069	13.409	-0.026	-0.026	0.000	0.000	0.000	0.000
8	B	4	LEU	0	0.034	0.020	15.071	0.045	0.045	0.000	0.000	0.000	0.000
9	B	5	PRO	0	-0.035	-0.032	17.562	0.034	0.034	0.000	0.000	0.000	0.000
10	B	6	GLU	-1	-0.724	-0.873	14.778	-0.692	-0.692	0.000	0.000	0.000	0.000
11	B	7	TYR	0	-0.050	-0.045	18.365	0.027	0.027	0.000	0.000	0.000	0.000
12	B	8	ASN	0	-0.034	-0.046	19.803	0.045	0.045	0.000	0.000	0.000	0.000
13	B	9	GLU	-1	-0.990	-0.980	21.461	-0.316	-0.316	0.000	0.000	0.000	0.000
14	B	10	GLN	0	0.003	-0.002	18.436	0.044	0.044	0.000	0.000	0.000	0.000
15	B	11	ILE	0	0.018	0.022	23.524	0.018	0.018	0.000	0.000	0.000	0.000
16	B	12	PRO	0	0.031	0.016	25.782	0.020	0.020	0.000	0.000	0.000	0.000
17	B	13	ASN	0	0.023	0.008	26.285	0.019	0.019	0.000	0.000	0.000	0.000
18	B	14	VAL	0	0.037	0.026	24.592	0.016	0.016	0.000	0.000	0.000	0.000
19	B	15	ARG	1	0.910	0.964	27.711	0.169	0.169	0.000	0.000	0.000	0.000
20	B	16	SER	0	-0.070	-0.033	30.721	0.017	0.017	0.000	0.000	0.000	0.000
21	B	17	LEU	0	-0.046	-0.029	27.381	0.014	0.014	0.000	0.000	0.000	0.000
22	B	18	LEU	0	0.015	0.005	28.559	0.008	0.008	0.000	0.000	0.000	0.000
23	B	19	THR	0	-0.025	-0.020	32.130	0.009	0.009	0.000	0.000	0.000	0.000
24	B	20	LYS	1	0.887	0.946	33.801	0.134	0.134	0.000	0.000	0.000	0.000
25	B	21	TRP	0	-0.005	-0.006	31.944	0.007	0.007	0.000	0.000	0.000	0.000
26	B	22	ALA	0	0.019	0.000	35.806	0.000	0.000	0.000	0.000	0.000	0.000
27	B	23	LYS	1	0.818	0.926	36.385	0.107	0.107	0.000	0.000	0.000	0.000
28	B	24	VAL	0	-0.048	-0.023	34.721	0.000	0.000	0.000	0.000	0.000	0.000
29	B	25	GLU	-1	-0.896	-0.943	37.714	-0.091	-0.091	0.000	0.000	0.000	0.000
30	B	26	ARG	1	0.894	0.945	38.169	0.119	0.119	0.000	0.000	0.000	0.000
31	B	27	ILE	0	0.035	0.006	33.013	-0.006	-0.006	0.000	0.000	0.000	0.000
32	B	28	GLN	0	-0.059	-0.020	34.609	0.004	0.004	0.000	0.000	0.000	0.000
33	B	29	ASP	-1	-0.859	-0.922	31.689	-0.182	-0.182	0.000	0.000	0.000	0.000
34	B	30	VAL	0	-0.021	-0.017	28.959	0.012	0.012	0.000	0.000	0.000	0.000
35	B	31	GLN	0	-0.040	-0.024	27.203	0.002	0.002	0.000	0.000	0.000	0.000
36	B	32	ASP	-1	-0.825	-0.921	23.258	-0.317	-0.317	0.000	0.000	0.000	0.000
37	B	33	GLY	0	0.027	-0.005	24.450	-0.022	-0.022	0.000	0.000	0.000	0.000
38	B	34	LEU	0	-0.078	-0.019	26.432	0.015	0.015	0.000	0.000	0.000	0.000
39	B	35	GLN	0	0.030	0.019	29.104	-0.014	-0.014	0.000	0.000	0.000	0.000
40	B	36	LEU	0	-0.053	-0.036	30.943	0.009	0.009	0.000	0.000	0.000	0.000
41	B	37	ASP	-1	-0.839	-0.887	33.681	-0.121	-0.121	0.000	0.000	0.000	0.000
42	B	38	VAL	0	-0.038	-0.033	33.874	0.001	0.001	0.000	0.000	0.000	0.000
43	B	39	ARG	1	1.009	1.035	37.071	0.079	0.079	0.000	0.000	0.000	0.000
44	B	40	LEU	0	-0.039	-0.022	34.417	0.001	0.001	0.000	0.000	0.000	0.000
45	B	41	LYS	1	0.928	0.963	37.297	0.090	0.090	0.000	0.000	0.000	0.000
46	B	42	THR	0	-0.049	-0.053	41.111	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	43	ASP	-1	-0.853	-0.932	43.418	-0.068	-0.068	0.000	0.000	0.000	0.000
48	B	44	THR	0	-0.029	-0.006	38.094	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	45	LEU	0	0.023	0.018	38.157	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	46	LEU	0	-0.072	-0.046	31.810	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	47	GLU	-1	-0.770	-0.862	32.975	-0.138	-0.138	0.000	0.000	0.000	0.000
52	B	48	LEU	0	-0.026	-0.028	28.390	-0.007	-0.007	0.000	0.000	0.000	0.000
53	B	49	HIS	0	-0.042	-0.036	27.653	-0.009	-0.009	0.000	0.000	0.000	0.000
54	B	50	ILE	0	-0.022	-0.011	23.638	-0.011	-0.011	0.000	0.000	0.000	0.000
55	B	51	TYR	0	0.020	0.008	20.388	0.024	0.024	0.000	0.000	0.000	0.000
56	B	52	TYR	0	-0.037	-0.093	14.108	-0.012	-0.012	0.000	0.000	0.000	0.000
57	B	53	ASP	-1	-0.831	-0.926	15.480	-0.515	-0.515	0.000	0.000	0.000	0.000
58	B	54	HIS	0	0.015	-0.006	15.346	-0.107	-0.107	0.000	0.000	0.000	0.000
59	B	55	VAL	0	-0.069	-0.014	12.440	-0.070	-0.070	0.000	0.000	0.000	0.000
60	B	56	TYR	0	0.003	0.012	10.377	-0.134	-0.134	0.000	0.000	0.000	0.000
61	B	57	HIS	1	0.927	0.962	9.015	1.181	1.181	0.000	0.000	0.000	0.000
62	B	58	VAL	0	0.042	0.057	12.327	-0.036	-0.036	0.000	0.000	0.000	0.000
63	B	59	PRO	0	0.012	0.013	14.861	0.047	0.047	0.000	0.000	0.000	0.000
64	B	60	SER	0	-0.016	-0.019	18.314	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	61	ILE	0	0.011	0.000	20.410	0.021	0.021	0.000	0.000	0.000	0.000
66	B	62	LYS	1	0.879	0.982	23.857	0.237	0.237	0.000	0.000	0.000	0.000
67	B	63	PHE	0	0.018	-0.007	26.068	0.004	0.004	0.000	0.000	0.000	0.000
68	B	64	ARG	1	0.920	0.972	29.682	0.139	0.139	0.000	0.000	0.000	0.000
69	B	65	LEU	0	0.004	0.013	32.800	0.000	0.000	0.000	0.000	0.000	0.000
70	B	66	TRP	0	0.009	-0.017	35.968	0.005	0.005	0.000	0.000	0.000	0.000
71	B	67	SER	0	-0.025	0.000	39.584	0.000	0.000	0.000	0.000	0.000	0.000
72	B	68	LEU	0	-0.038	-0.014	42.823	0.000	0.000	0.000	0.000	0.000	0.000
73	B	69	ASP	-1	-0.809	-0.881	45.743	-0.063	-0.063	0.000	0.000	0.000	0.000
74	B	70	THR	0	-0.022	-0.048	48.630	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	71	GLU	-1	-0.983	-0.955	51.926	-0.054	-0.054	0.000	0.000	0.000	0.000
76	B	72	GLU	-1	-0.957	-0.979	54.008	-0.043	-0.043	0.000	0.000	0.000	0.000
77	B	73	ASP	-1	-0.915	-0.956	57.529	-0.044	-0.044	0.000	0.000	0.000	0.000
78	B	74	ILE	0	-0.078	-0.029	51.680	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	75	SER	0	-0.051	-0.046	49.990	0.000	0.000	0.000	0.000	0.000	0.000
80	B	76	SER	0	0.004	-0.001	48.181	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	77	LEU	0	0.023	0.010	41.902	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	78	ARG	1	0.868	0.928	43.149	0.067	0.067	0.000	0.000	0.000	0.000
83	B	79	LEU	0	-0.021	-0.014	35.732	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	80	LEU	0	-0.026	-0.004	38.038	0.006	0.006	0.000	0.000	0.000	0.000
85	B	81	THR	0	-0.024	-0.029	35.544	-0.006	-0.006	0.000	0.000	0.000	0.000
86	B	82	LEU	0	-0.008	0.008	35.457	0.005	0.005	0.000	0.000	0.000	0.000
87	B	83	SER	0	0.012	0.009	34.536	-0.006	-0.006	0.000	0.000	0.000	0.000
88	B	84	ASP	-1	-0.850	-0.949	29.123	-0.107	-0.107	0.000	0.000	0.000	0.000
89	B	85	SER	0	-0.028	-0.021	32.241	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	86	GLU	-1	-0.862	-0.940	34.956	-0.067	-0.067	0.000	0.000	0.000	0.000
91	B	87	LEU	0	-0.006	-0.011	30.040	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	88	ARG	1	0.803	0.893	25.715	0.103	0.103	0.000	0.000	0.000	0.000
93	B	89	SER	0	-0.042	0.009	32.861	0.003	0.003	0.000	0.000	0.000	0.000
94	B	90	ILE	0	-0.014	-0.014	35.691	0.001	0.001	0.000	0.000	0.000	0.000
95	B	91	LEU	0	-0.028	-0.007	30.072	-0.007	-0.007	0.000	0.000	0.000	0.000
96	B	92	ASN	0	-0.053	-0.013	30.240	0.015	0.015	0.000	0.000	0.000	0.000
97	B	93	LEU	0	0.028	0.016	26.562	-0.008	-0.008	0.000	0.000	0.000	0.000
98	B	94	GLY	0	0.035	0.023	25.750	-0.009	-0.009	0.000	0.000	0.000	0.000
99	B	95	THR	0	-0.002	-0.021	21.096	0.010	0.010	0.000	0.000	0.000	0.000
100	B	96	PHE	0	-0.001	0.013	20.935	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	97	SER	0	-0.019	-0.027	21.171	0.020	0.020	0.000	0.000	0.000	0.000
102	B	98	VAL	0	0.037	0.030	22.744	-0.023	-0.023	0.000	0.000	0.000	0.000
103	B	99	THR	0	-0.044	-0.005	22.985	0.019	0.019	0.000	0.000	0.000	0.000
104	B	100	LEU	0	0.009	0.002	25.914	-0.011	-0.011	0.000	0.000	0.000	0.000
105	B	101	SER	0	0.014	0.023	26.226	0.011	0.011	0.000	0.000	0.000	0.000
106	B	102	THR	0	0.026	-0.010	28.402	0.004	0.004	0.000	0.000	0.000	0.000
107	B	103	ASP	-1	-0.786	-0.890	28.095	-0.153	-0.153	0.000	0.000	0.000	0.000
108	B	104	MET	0	-0.011	-0.008	24.479	0.005	0.005	0.000	0.000	0.000	0.000
109	B	105	GLU	-1	-0.851	-0.923	28.556	-0.113	-0.113	0.000	0.000	0.000	0.000
110	B	106	MET	0	-0.043	-0.011	29.509	0.013	0.013	0.000	0.000	0.000	0.000
111	B	107	LYS	1	0.780	0.894	32.919	0.120	0.120	0.000	0.000	0.000	0.000
112	B	108	SER	0	-0.067	-0.046	34.175	0.006	0.006	0.000	0.000	0.000	0.000
113	B	109	VAL	0	0.002	-0.012	31.617	-0.004	-0.004	0.000	0.000	0.000	0.000
114	B	110	TYR	0	-0.018	-0.018	28.116	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	111	TYR	0	-0.006	0.015	28.310	0.005	0.005	0.000	0.000	0.000	0.000
116	B	112	TYR	0	-0.021	-0.022	22.814	-0.014	-0.014	0.000	0.000	0.000	0.000
117	B	113	ILE	0	-0.015	0.015	21.438	0.016	0.016	0.000	0.000	0.000	0.000
118	B	114	ASN	0	0.011	-0.021	18.541	-0.029	-0.029	0.000	0.000	0.000	0.000
119	B	115	ASN	0	-0.020	-0.026	15.843	0.027	0.027	0.000	0.000	0.000	0.000
120	B	116	CYS	0	-0.026	-0.010	13.050	-0.038	-0.038	0.000	0.000	0.000	0.000
121	B	117	ASP	-1	-0.889	-0.944	11.926	-0.475	-0.475	0.000	0.000	0.000	0.000
122	B	118	THR	0	-0.009	-0.002	13.333	0.027	0.027	0.000	0.000	0.000	0.000
123	B	119	ASP	-1	-0.854	-0.943	10.203	-1.280	-1.280	0.000	0.000	0.000	0.000
124	B	120	ALA	0	-0.034	-0.012	10.358	0.024	0.024	0.000	0.000	0.000	0.000
125	B	121	ASN	0	-0.053	-0.014	11.692	0.136	0.136	0.000	0.000	0.000	0.000
126	B	122	VAL	0	-0.056	-0.003	14.489	0.060	0.060	0.000	0.000	0.000	0.000
127	B	123	GLY	0	-0.012	-0.026	13.561	0.085	0.085	0.000	0.000	0.000	0.000
128	B	124	SER	0	0.009	-0.017	10.379	-0.093	-0.093	0.000	0.000	0.000	0.000
129	B	125	ASP	-1	-0.937	-0.948	11.493	-0.491	-0.491	0.000	0.000	0.000	0.000
130	B	126	VAL	0	0.058	0.022	12.128	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	127	GLU	-1	-0.899	-0.954	14.800	-0.249	-0.249	0.000	0.000	0.000	0.000
132	B	128	HIS	0	0.001	-0.008	18.338	0.015	0.015	0.000	0.000	0.000	0.000
133	B	129	TYR	0	-0.019	-0.006	12.768	0.099	0.099	0.000	0.000	0.000	0.000
134	B	130	LEU	0	0.031	-0.011	18.064	0.016	0.016	0.000	0.000	0.000	0.000
135	B	131	THR	0	-0.012	0.002	21.023	0.027	0.027	0.000	0.000	0.000	0.000
136	B	132	ARG	1	0.871	0.956	15.297	0.469	0.469	0.000	0.000	0.000	0.000
137	B	133	TRP	0	0.053	0.030	18.880	0.026	0.026	0.000	0.000	0.000	0.000
138	B	134	ILE	0	-0.005	0.014	20.684	0.030	0.030	0.000	0.000	0.000	0.000
139	B	135	SER	0	-0.063	-0.047	24.112	0.032	0.032	0.000	0.000	0.000	0.000
140	B	136	LEU	0	-0.016	-0.005	19.947	0.026	0.026	0.000	0.000	0.000	0.000
141	B	137	TYR	0	0.041	0.001	18.291	0.012	0.012	0.000	0.000	0.000	0.000
142	B	138	ILE	0	0.000	0.019	23.896	0.017	0.017	0.000	0.000	0.000	0.000
143	B	139	ARG	1	0.959	0.974	26.822	0.152	0.152	0.000	0.000	0.000	0.000
144	B	140	ILE	0	-0.022	0.001	23.913	0.016	0.016	0.000	0.000	0.000	0.000
145	B	141	PHE	0	-0.012	-0.023	27.509	0.010	0.010	0.000	0.000	0.000	0.000
146	B	142	ASP	-1	-0.834	-0.934	31.445	-0.093	-0.093	0.000	0.000	0.000	0.000
147	B	143	LEU	0	-0.009	-0.001	30.712	-0.007	-0.007	0.000	0.000	0.000	0.000
148	B	144	ASN	0	-0.042	-0.025	32.754	0.003	0.003	0.000	0.000	0.000	0.000
149	B	145	PHE	0	-0.012	0.021	29.659	0.003	0.003	0.000	0.000	0.000	0.000
150	B	146	VAL	0	0.008	0.003	32.042	-0.005	-0.005	0.000	0.000	0.000	0.000
151	B	147	PRO	0	-0.052	-0.009	28.403	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-3:PRO)