FMO DATABASE

FMODB ID: 43VNN

Calculation Name: 3MX7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MX7

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NVQ4

Base Structure: X-ray

Registration Date: 2023-06-19

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	90
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-637725.805347
FMO2-HF: Nuclear repulsion	602171.354282
FMO2-HF: Total energy	-35554.451065
FMO2-MP2: Total energy	-35658.349576

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.
-18.662	-9.651	15.26	-7.88	-16.393	-0.051

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 : -0.047 / 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

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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	ASP	-1	-0.838	-0.901	3.498	-2.038	0.024	-0.009	-0.957	-1.096	0.001
4	A	4	LEU	0	-0.028	-0.017	2.253	-0.820	-0.591	4.674	-1.082	-3.821	0.004
5	A	5	VAL	0	-0.014	0.006	3.873	-0.513	-0.362	0.008	-0.052	-0.107	0.000
6	A	6	ALA	0	-0.038	-0.024	6.840	-0.279	-0.279	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.053	0.031	4.155	0.497	0.699	-0.001	-0.013	-0.188	0.000
8	A	8	TRP	0	-0.122	-0.078	6.900	-0.128	-0.128	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.807	-0.875	8.924	-0.070	-0.070	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.029	-0.014	11.281	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.019	0.004	14.553	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.034	-0.018	16.112	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.012	-0.002	19.456	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.819	-0.893	18.409	0.133	0.133	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.025	0.022	18.349	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.032	-0.020	14.449	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	HIS	1	0.769	0.851	12.112	-0.174	-0.174	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.871	0.934	5.045	0.381	0.381	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.036	-0.015	7.755	0.092	0.092	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.882	-0.959	2.532	-6.545	-4.588	1.640	-1.319	-2.279	-0.020
21	A	21	PHE	0	-0.009	-0.021	4.983	0.376	0.614	0.001	-0.034	-0.205	0.000
22	A	22	GLU	-1	-0.743	-0.841	2.611	-9.091	-6.327	4.558	-3.104	-4.217	-0.030
23	A	23	HIS	0	-0.017	-0.011	5.078	-0.270	-0.203	-0.001	-0.006	-0.061	0.000
24	A	24	GLY	0	0.093	0.057	8.430	-0.119	-0.119	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.044	-0.037	9.525	0.046	0.046	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.012	0.008	12.688	0.034	0.034	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.004	-0.003	10.757	0.033	0.033	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.030	0.020	13.353	0.026	0.026	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.786	0.890	4.012	2.116	2.224	-0.001	-0.025	-0.083	0.000
30	A	30	ARG	1	0.780	0.877	9.342	-0.198	-0.198	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.004	-0.003	5.078	-0.211	-0.211	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.040	-0.004	6.390	0.780	0.780	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.006	-0.024	2.643	-1.774	-0.582	4.392	-1.286	-4.298	-0.006
34	A	34	VAL	0	-0.013	-0.028	6.277	-0.254	-0.213	-0.001	-0.002	-0.038	0.000
35	A	35	ASP	-1	-0.803	-0.886	8.501	0.157	0.157	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.033	0.029	5.632	-0.155	-0.155	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.802	0.889	6.721	-0.330	-0.330	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.785	-0.872	7.272	0.367	0.367	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.862	-0.927	8.859	0.099	0.099	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.045	-0.023	10.197	-0.144	-0.144	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.834	0.886	5.749	0.662	0.662	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.789	0.872	10.597	-0.259	-0.259	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.785	-0.878	9.141	-0.526	-0.526	0.000	0.000	0.000	0.000
44	A	44	TRP	0	-0.007	-0.008	11.779	-0.053	-0.053	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.093	-0.045	14.317	0.067	0.067	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.051	0.023	16.753	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.925	0.972	18.574	-0.076	-0.076	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.036	0.031	14.139	0.017	0.017	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.065	0.037	15.806	0.043	0.043	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.072	-0.039	18.316	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.953	0.985	16.766	-0.159	-0.159	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.732	-0.827	12.711	0.253	0.253	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.083	-0.053	15.500	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.033	0.032	12.181	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.014	0.000	15.339	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.015	0.008	13.140	0.024	0.024	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.052	0.027	14.801	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.014	-0.014	16.536	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.027	-0.013	19.817	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.814	0.912	15.635	-0.280	-0.280	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.042	0.027	18.163	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.945	0.979	17.958	-0.137	-0.137	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.006	0.013	15.089	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.039	-0.038	16.367	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.018	0.016	10.362	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.045	-0.048	14.640	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.013	-0.002	12.827	0.041	0.041	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.835	-0.901	16.366	0.143	0.143	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.023	0.000	18.183	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.020	0.002	18.066	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.012	-0.012	21.571	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.011	0.004	21.643	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.034	-0.015	19.376	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.020	0.032	17.058	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.007	-0.022	14.648	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.852	-0.910	15.329	0.172	0.172	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.005	-0.021	11.893	0.032	0.032	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.006	-0.009	14.309	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.007	0.016	11.847	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.921	-0.980	14.920	0.125	0.125	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.009	-0.009	14.476	0.026	0.026	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.029	-0.014	18.895	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.044	0.038	22.641	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.886	0.944	21.060	-0.123	-0.123	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.037	0.012	18.353	0.017	0.017	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.016	-0.002	14.541	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.845	0.918	15.281	-0.124	-0.124	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.888	0.948	10.974	-0.328	-0.328	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.074	0.028	13.921	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.014	0.016	8.780	-0.032	-0.032	0.000	0.000	0.000	0.000

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