FMO DATABASE

FMODB ID: J3V19

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1541096.535477
FMO2-HF: Nuclear repulsion	1479486.239609
FMO2-HF: Total energy	-61610.295867
FMO2-MP2: Total energy	-61791.383039

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.
-2.672	-1.087	-0.013	-0.695	-0.877	0.003

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 : 0.007 / q_NPA : -0.012

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	0.032	0.016	3.857	-0.873	0.636	-0.012	-0.686	-0.811	0.003
4	B	0	SER	0	-0.048	-0.018	6.103	-0.092	-0.092	0.000	0.000	0.000	0.000
5	B	1	MET	0	-0.024	-0.027	4.645	0.034	0.110	-0.001	-0.009	-0.066	0.000
6	B	2	LEU	0	-0.027	0.018	10.003	0.162	0.162	0.000	0.000	0.000	0.000
7	B	3	THR	0	-0.001	-0.013	13.609	-0.002	-0.002	0.000	0.000	0.000	0.000
8	B	4	LEU	0	0.002	0.002	15.360	0.043	0.043	0.000	0.000	0.000	0.000
9	B	5	PRO	0	-0.016	-0.014	18.407	0.033	0.033	0.000	0.000	0.000	0.000
10	B	6	GLU	-1	-0.713	-0.833	15.303	-0.657	-0.657	0.000	0.000	0.000	0.000
11	B	7	TYR	0	-0.052	-0.053	18.200	0.020	0.020	0.000	0.000	0.000	0.000
12	B	8	ASN	0	-0.060	-0.058	19.875	0.053	0.053	0.000	0.000	0.000	0.000
13	B	9	GLU	-1	-0.949	-0.980	21.721	-0.322	-0.322	0.000	0.000	0.000	0.000
14	B	10	GLN	0	-0.023	-0.012	18.766	0.039	0.039	0.000	0.000	0.000	0.000
15	B	11	ILE	0	0.021	0.021	23.527	0.021	0.021	0.000	0.000	0.000	0.000
16	B	12	PRO	0	0.014	0.006	25.683	0.020	0.020	0.000	0.000	0.000	0.000
17	B	13	ASN	0	0.018	0.010	25.861	0.027	0.027	0.000	0.000	0.000	0.000
18	B	14	VAL	0	0.025	0.027	24.355	0.015	0.015	0.000	0.000	0.000	0.000
19	B	15	ARG	1	0.887	0.932	27.582	0.159	0.159	0.000	0.000	0.000	0.000
20	B	16	SER	0	-0.088	-0.041	30.737	0.015	0.015	0.000	0.000	0.000	0.000
21	B	17	LEU	0	-0.038	-0.023	27.209	0.013	0.013	0.000	0.000	0.000	0.000
22	B	18	LEU	0	0.045	0.004	28.612	0.010	0.010	0.000	0.000	0.000	0.000
23	B	19	THR	0	-0.029	-0.022	32.102	0.010	0.010	0.000	0.000	0.000	0.000
24	B	20	LYS	1	0.890	0.950	34.042	0.132	0.132	0.000	0.000	0.000	0.000
25	B	21	TRP	0	-0.025	-0.018	32.013	0.004	0.004	0.000	0.000	0.000	0.000
26	B	22	ALA	0	0.007	-0.007	35.618	0.001	0.001	0.000	0.000	0.000	0.000
27	B	23	LYS	1	0.852	0.926	36.497	0.092	0.092	0.000	0.000	0.000	0.000
28	B	24	VAL	0	-0.038	-0.021	34.540	0.001	0.001	0.000	0.000	0.000	0.000
29	B	25	GLU	-1	-0.858	-0.919	37.522	-0.077	-0.077	0.000	0.000	0.000	0.000
30	B	26	ARG	1	0.791	0.868	37.998	0.109	0.109	0.000	0.000	0.000	0.000
31	B	27	ILE	0	0.028	0.011	32.826	-0.005	-0.005	0.000	0.000	0.000	0.000
32	B	28	GLN	0	0.015	0.029	34.467	0.010	0.010	0.000	0.000	0.000	0.000
33	B	29	ASP	-1	-0.813	-0.899	31.507	-0.166	-0.166	0.000	0.000	0.000	0.000
34	B	30	VAL	0	-0.051	-0.025	28.343	0.012	0.012	0.000	0.000	0.000	0.000
35	B	31	GLN	0	-0.038	-0.029	25.782	0.007	0.007	0.000	0.000	0.000	0.000
36	B	32	ASP	-1	-0.783	-0.878	22.832	-0.287	-0.287	0.000	0.000	0.000	0.000
37	B	33	GLY	0	0.033	0.020	23.830	-0.022	-0.022	0.000	0.000	0.000	0.000
38	B	34	LEU	0	-0.066	-0.016	26.062	0.013	0.013	0.000	0.000	0.000	0.000
39	B	35	GLN	0	-0.035	-0.010	28.722	-0.009	-0.009	0.000	0.000	0.000	0.000
40	B	36	LEU	0	-0.022	-0.014	29.945	0.007	0.007	0.000	0.000	0.000	0.000
41	B	37	ASP	-1	-0.787	-0.876	33.304	-0.114	-0.114	0.000	0.000	0.000	0.000
42	B	38	VAL	0	-0.022	-0.018	33.685	0.002	0.002	0.000	0.000	0.000	0.000
43	B	39	ARG	1	0.951	0.979	37.047	0.072	0.072	0.000	0.000	0.000	0.000
44	B	40	LEU	0	-0.040	-0.014	34.412	0.001	0.001	0.000	0.000	0.000	0.000
45	B	41	LYS	1	0.855	0.923	36.753	0.080	0.080	0.000	0.000	0.000	0.000
46	B	42	THR	0	-0.026	-0.023	41.144	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	43	ASP	-1	-0.850	-0.912	43.390	-0.060	-0.060	0.000	0.000	0.000	0.000
48	B	44	THR	0	-0.037	-0.025	38.344	0.000	0.000	0.000	0.000	0.000	0.000
49	B	45	LEU	0	0.020	0.016	38.614	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	46	LEU	0	-0.060	-0.026	31.684	0.000	0.000	0.000	0.000	0.000	0.000
51	B	47	GLU	-1	-0.725	-0.815	32.994	-0.123	-0.123	0.000	0.000	0.000	0.000
52	B	48	LEU	0	-0.012	-0.027	27.538	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	49	HIS	0	-0.026	-0.024	27.457	-0.012	-0.012	0.000	0.000	0.000	0.000
54	B	50	ILE	0	0.007	-0.003	23.484	-0.009	-0.009	0.000	0.000	0.000	0.000
55	B	51	TYR	0	-0.015	-0.017	20.345	0.021	0.021	0.000	0.000	0.000	0.000
56	B	52	TYR	0	0.010	-0.020	14.277	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	53	ASP	-1	-0.794	-0.896	15.489	-0.429	-0.429	0.000	0.000	0.000	0.000
58	B	54	HIS	0	0.035	0.007	15.187	-0.078	-0.078	0.000	0.000	0.000	0.000
59	B	55	VAL	0	-0.079	-0.034	12.760	-0.081	-0.081	0.000	0.000	0.000	0.000
60	B	56	TYR	0	0.006	0.006	10.398	-0.128	-0.128	0.000	0.000	0.000	0.000
61	B	57	HIS	1	0.854	0.940	9.459	1.129	1.129	0.000	0.000	0.000	0.000
62	B	58	VAL	0	0.043	0.034	12.331	-0.051	-0.051	0.000	0.000	0.000	0.000
63	B	59	PRO	0	0.022	0.021	14.856	0.053	0.053	0.000	0.000	0.000	0.000
64	B	60	SER	0	-0.005	-0.003	17.904	-0.008	-0.008	0.000	0.000	0.000	0.000
65	B	61	ILE	0	-0.003	-0.008	20.189	0.018	0.018	0.000	0.000	0.000	0.000
66	B	62	LYS	1	0.891	0.981	23.782	0.190	0.190	0.000	0.000	0.000	0.000
67	B	63	PHE	0	0.005	-0.009	26.129	0.003	0.003	0.000	0.000	0.000	0.000
68	B	64	ARG	1	0.821	0.887	29.751	0.119	0.119	0.000	0.000	0.000	0.000
69	B	65	LEU	0	0.006	0.011	33.111	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	66	TRP	0	-0.003	-0.022	36.288	0.004	0.004	0.000	0.000	0.000	0.000
71	B	67	SER	0	-0.047	-0.048	39.767	0.000	0.000	0.000	0.000	0.000	0.000
72	B	68	LEU	0	-0.014	-0.008	43.112	0.000	0.000	0.000	0.000	0.000	0.000
73	B	69	ASP	-1	-0.771	-0.847	45.956	-0.052	-0.052	0.000	0.000	0.000	0.000
74	B	70	THR	0	-0.002	-0.017	48.861	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	71	GLU	-1	-0.922	-0.919	50.510	-0.048	-0.048	0.000	0.000	0.000	0.000
76	B	72	GLU	-1	-0.940	-0.987	54.164	-0.036	-0.036	0.000	0.000	0.000	0.000
77	B	73	ASP	-1	-0.982	-0.968	56.787	-0.041	-0.041	0.000	0.000	0.000	0.000
78	B	74	ILE	0	-0.045	-0.022	52.087	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	75	SER	0	-0.038	-0.021	49.893	0.000	0.000	0.000	0.000	0.000	0.000
80	B	76	SER	0	-0.041	-0.054	48.554	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	77	LEU	0	-0.007	-0.008	41.470	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	78	ARG	1	0.842	0.928	43.510	0.053	0.053	0.000	0.000	0.000	0.000
83	B	79	LEU	0	-0.009	-0.005	35.787	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	80	LEU	0	-0.046	-0.017	37.996	0.005	0.005	0.000	0.000	0.000	0.000
85	B	81	THR	0	-0.029	-0.026	35.905	-0.006	-0.006	0.000	0.000	0.000	0.000
86	B	82	LEU	0	0.018	0.027	35.968	0.004	0.004	0.000	0.000	0.000	0.000
87	B	83	SER	0	-0.020	-0.047	34.858	-0.005	-0.005	0.000	0.000	0.000	0.000
88	B	84	ASP	-1	-0.784	-0.902	29.660	-0.082	-0.082	0.000	0.000	0.000	0.000
89	B	85	SER	0	-0.007	-0.007	32.504	0.001	0.001	0.000	0.000	0.000	0.000
90	B	86	GLU	-1	-0.822	-0.870	35.188	-0.052	-0.052	0.000	0.000	0.000	0.000
91	B	87	LEU	0	-0.002	0.006	30.305	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	88	ARG	1	0.815	0.874	26.403	0.078	0.078	0.000	0.000	0.000	0.000
93	B	89	SER	0	-0.034	0.004	33.289	0.003	0.003	0.000	0.000	0.000	0.000
94	B	90	ILE	0	-0.058	-0.025	35.596	0.001	0.001	0.000	0.000	0.000	0.000
95	B	91	LEU	0	-0.003	0.006	30.162	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	92	ASN	0	-0.048	-0.024	30.627	0.013	0.013	0.000	0.000	0.000	0.000
97	B	93	LEU	0	-0.012	-0.017	26.749	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	94	GLY	0	0.010	0.005	26.054	-0.008	-0.008	0.000	0.000	0.000	0.000
99	B	95	THR	0	-0.006	-0.016	21.751	0.011	0.011	0.000	0.000	0.000	0.000
100	B	96	PHE	0	0.018	0.031	19.809	0.000	0.000	0.000	0.000	0.000	0.000
101	B	97	SER	0	-0.024	-0.011	21.466	0.017	0.017	0.000	0.000	0.000	0.000
102	B	98	VAL	0	0.017	0.012	23.109	-0.020	-0.020	0.000	0.000	0.000	0.000
103	B	99	THR	0	-0.019	-0.011	23.367	0.014	0.014	0.000	0.000	0.000	0.000
104	B	100	LEU	0	-0.020	0.008	26.148	-0.009	-0.009	0.000	0.000	0.000	0.000
105	B	101	SER	0	-0.008	-0.002	26.317	0.009	0.009	0.000	0.000	0.000	0.000
106	B	102	THR	0	0.067	0.026	28.771	0.003	0.003	0.000	0.000	0.000	0.000
107	B	103	ASP	-1	-0.798	-0.881	28.377	-0.131	-0.131	0.000	0.000	0.000	0.000
108	B	104	MET	0	0.002	-0.009	23.732	0.005	0.005	0.000	0.000	0.000	0.000
109	B	105	GLU	-1	-0.850	-0.922	28.415	-0.096	-0.096	0.000	0.000	0.000	0.000
110	B	106	MET	0	-0.088	-0.025	30.157	0.011	0.011	0.000	0.000	0.000	0.000
111	B	107	LYS	1	0.798	0.880	33.166	0.100	0.100	0.000	0.000	0.000	0.000
112	B	108	SER	0	-0.033	-0.016	34.331	0.004	0.004	0.000	0.000	0.000	0.000
113	B	109	VAL	0	-0.009	-0.002	31.878	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	110	TYR	0	-0.028	-0.018	28.401	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	111	TYR	0	-0.010	-0.011	28.428	0.002	0.002	0.000	0.000	0.000	0.000
116	B	112	TYR	0	-0.026	-0.037	22.956	-0.013	-0.013	0.000	0.000	0.000	0.000
117	B	113	ILE	0	-0.023	-0.015	21.466	0.014	0.014	0.000	0.000	0.000	0.000
118	B	114	ASN	0	-0.035	-0.027	19.392	-0.027	-0.027	0.000	0.000	0.000	0.000
119	B	115	ASN	0	0.001	-0.018	16.134	0.019	0.019	0.000	0.000	0.000	0.000
120	B	116	CYS	0	-0.019	0.009	13.251	-0.040	-0.040	0.000	0.000	0.000	0.000
121	B	117	ASP	-1	-0.860	-0.914	11.930	-0.382	-0.382	0.000	0.000	0.000	0.000
122	B	118	THR	0	-0.041	-0.047	13.671	0.005	0.005	0.000	0.000	0.000	0.000
123	B	119	ASP	-1	-0.811	-0.899	9.023	-1.387	-1.387	0.000	0.000	0.000	0.000
124	B	120	ALA	0	-0.024	-0.011	10.680	0.017	0.017	0.000	0.000	0.000	0.000
125	B	121	ASN	0	-0.076	-0.043	12.042	0.098	0.098	0.000	0.000	0.000	0.000
126	B	122	VAL	0	-0.029	-0.004	14.882	0.057	0.057	0.000	0.000	0.000	0.000
127	B	123	GLY	0	-0.010	0.011	13.200	0.049	0.049	0.000	0.000	0.000	0.000
128	B	124	SER	0	0.004	-0.022	10.758	-0.059	-0.059	0.000	0.000	0.000	0.000
129	B	125	ASP	-1	-0.916	-0.937	11.840	-0.526	-0.526	0.000	0.000	0.000	0.000
130	B	126	VAL	0	0.065	0.027	12.708	0.036	0.036	0.000	0.000	0.000	0.000
131	B	127	GLU	-1	-0.865	-0.921	15.399	-0.248	-0.248	0.000	0.000	0.000	0.000
132	B	128	HIS	0	-0.062	-0.053	18.915	0.009	0.009	0.000	0.000	0.000	0.000
133	B	129	TYR	0	-0.002	-0.019	12.166	0.099	0.099	0.000	0.000	0.000	0.000
134	B	130	LEU	0	0.018	0.000	18.403	0.017	0.017	0.000	0.000	0.000	0.000
135	B	131	THR	0	0.011	0.005	20.822	0.024	0.024	0.000	0.000	0.000	0.000
136	B	132	ARG	1	0.792	0.899	15.984	0.484	0.484	0.000	0.000	0.000	0.000
137	B	133	TRP	0	0.037	0.026	18.603	0.031	0.031	0.000	0.000	0.000	0.000
138	B	134	ILE	0	-0.011	-0.001	20.591	0.028	0.028	0.000	0.000	0.000	0.000
139	B	135	SER	0	-0.049	-0.050	24.091	0.030	0.030	0.000	0.000	0.000	0.000
140	B	136	LEU	0	-0.028	0.001	19.976	0.024	0.024	0.000	0.000	0.000	0.000
141	B	137	TYR	0	0.074	0.018	18.339	0.013	0.013	0.000	0.000	0.000	0.000
142	B	138	ILE	0	-0.007	0.005	24.033	0.015	0.015	0.000	0.000	0.000	0.000
143	B	139	ARG	1	0.884	0.949	27.349	0.141	0.141	0.000	0.000	0.000	0.000
144	B	140	ILE	0	0.007	0.021	24.028	0.014	0.014	0.000	0.000	0.000	0.000
145	B	141	PHE	0	0.014	-0.001	27.060	0.011	0.011	0.000	0.000	0.000	0.000
146	B	142	ASP	-1	-0.800	-0.884	31.416	-0.083	-0.083	0.000	0.000	0.000	0.000
147	B	143	LEU	0	0.027	0.011	30.528	-0.006	-0.006	0.000	0.000	0.000	0.000
148	B	144	ASN	0	-0.059	-0.039	32.531	0.002	0.002	0.000	0.000	0.000	0.000
149	B	145	PHE	0	-0.008	0.014	30.363	0.003	0.003	0.000	0.000	0.000	0.000
150	B	146	VAL	0	-0.023	-0.014	32.278	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	147	PRO	0	-0.028	0.010	28.437	0.003	0.003	0.000	0.000	0.000	0.000

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