FMO DATABASE

FMODB ID: 227JR

Calculation Name: 3MX7-A-Xray317

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

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. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-636093.926628
FMO2-HF: Nuclear repulsion	600540.822741
FMO2-HF: Total energy	-35553.103887
FMO2-MP2: Total energy	-35657.069938

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.
-19.986	-6.994	9.022	-7.777	-14.235	-0.063

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 : -0.053 / q_NPA : -0.024

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	-0.910	-0.942	3.496	-2.498	0.131	-0.014	-1.196	-1.418	0.001
4	A	4	LEU	0	-0.032	-0.019	2.276	-1.351	0.195	2.615	-0.870	-3.291	0.002
5	A	5	VAL	0	-0.018	-0.013	3.880	-0.088	0.035	0.007	-0.044	-0.085	0.000
6	A	6	ALA	0	-0.032	-0.019	6.957	-0.070	-0.070	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.022	0.015	4.964	0.359	0.359	0.000	0.000	0.000	0.000
8	A	8	TRP	0	-0.085	-0.057	7.591	-0.077	-0.077	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.833	-0.888	9.903	-0.080	-0.080	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.030	-0.019	11.928	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.028	0.006	15.104	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.033	-0.026	16.927	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.001	-0.002	20.029	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.826	-0.897	19.364	0.086	0.086	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.027	0.022	19.044	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.042	-0.027	14.052	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	HIS	1	0.761	0.841	12.685	-0.121	-0.121	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.885	0.933	5.671	0.290	0.290	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.017	-0.007	8.531	0.104	0.104	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.902	-0.954	2.301	-7.190	-4.928	2.728	-2.020	-2.970	-0.028
21	A	21	PHE	0	0.005	-0.021	5.533	0.017	0.139	0.000	-0.018	-0.105	0.000
22	A	22	GLU	-1	-0.806	-0.900	2.740	-8.679	-4.927	1.984	-2.617	-3.118	-0.028
23	A	23	HIS	0	-0.001	0.021	5.455	0.061	0.061	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.075	0.047	8.722	-0.115	-0.115	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.029	-0.030	9.976	0.085	0.085	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.017	0.008	13.001	0.048	0.048	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.002	0.002	10.609	0.036	0.036	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.074	0.034	13.413	0.030	0.030	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.873	0.958	5.222	1.511	1.511	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.783	0.878	9.237	0.024	0.024	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.008	0.006	4.958	-0.069	-0.069	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.017	0.008	6.461	0.363	0.363	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.006	-0.019	2.566	-2.315	0.243	1.702	-1.012	-3.248	-0.010
34	A	34	VAL	0	0.007	-0.014	6.617	-0.119	-0.119	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.812	-0.885	9.134	0.145	0.145	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.024	0.015	6.343	-0.128	-0.128	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.926	0.979	7.403	-0.176	-0.176	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.869	-0.925	7.262	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.981	-0.996	8.676	0.106	0.106	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.068	-0.033	9.936	-0.088	-0.088	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.916	0.952	5.719	0.614	0.614	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.784	0.885	10.486	0.017	0.017	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.848	-0.934	10.943	-0.451	-0.451	0.000	0.000	0.000	0.000
44	A	44	TRP	0	-0.006	-0.008	12.291	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.107	-0.046	14.782	0.049	0.049	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.067	0.031	17.124	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.912	0.969	19.227	0.030	0.030	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.057	0.035	14.561	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.045	0.026	16.269	0.013	0.013	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.073	-0.042	18.803	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.968	0.989	17.162	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.788	-0.869	12.833	0.015	0.015	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.051	-0.025	15.813	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.030	0.018	12.352	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.024	-0.015	15.960	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.028	0.014	13.783	0.021	0.021	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.038	0.024	15.730	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.028	-0.021	17.444	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.017	-0.015	20.778	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.916	0.972	17.883	-0.115	-0.115	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.042	0.021	19.040	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.951	0.977	18.492	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.020	0.015	15.408	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.046	-0.030	16.893	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.031	0.026	10.678	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.026	-0.030	15.000	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.018	0.002	13.452	0.010	0.010	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.861	-0.936	16.587	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.017	-0.018	18.646	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.007	0.016	18.499	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.001	-0.022	21.831	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.011	0.006	21.753	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.064	-0.028	20.248	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.043	0.046	17.200	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.026	-0.034	14.663	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.918	-0.954	15.533	0.010	0.010	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.005	-0.039	12.063	0.016	0.016	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.003	-0.014	14.593	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.018	0.011	12.816	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.928	-0.981	15.650	0.032	0.032	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.015	-0.008	15.639	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.048	-0.022	19.866	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.020	0.016	23.536	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.915	0.973	21.828	-0.044	-0.044	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.017	-0.003	19.232	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.004	0.007	14.714	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.948	0.983	16.188	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.902	0.957	11.636	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.046	0.016	14.022	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	MET	-1	-0.944	-0.943	8.652	-0.041	-0.041	0.000	0.000	0.000	0.000

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