FMO DATABASE

FMODB ID: Q1G8Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-636246.356483
FMO2-HF: Nuclear repulsion	600692.648973
FMO2-HF: Total energy	-35553.70751
FMO2-MP2: Total energy	-35657.678338

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.
-20.041	-7.015	9.016	-7.773	-14.268	-0.062

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 : -0.049 / q_NPA : -0.021

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	-0.911	-0.942	3.497	-2.474	0.155	-0.021	-1.188	-1.419	0.001
4	A	4	LEU	0	-0.028	-0.016	2.276	-1.405	0.178	2.606	-0.884	-3.306	0.003
5	A	5	VAL	0	-0.027	-0.021	3.880	-0.149	-0.024	0.006	-0.044	-0.087	0.000
6	A	6	ALA	0	-0.041	-0.025	6.958	-0.098	-0.098	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.027	0.018	4.964	0.381	0.381	0.000	0.000	0.000	0.000
8	A	8	TRP	0	-0.089	-0.059	7.591	-0.091	-0.091	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.829	-0.886	9.903	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.031	-0.019	11.928	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.029	0.007	15.104	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.034	-0.026	16.927	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.003	-0.002	20.029	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.824	-0.897	19.364	0.094	0.094	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.027	0.023	19.044	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.041	-0.027	14.052	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	HIS	1	0.763	0.842	12.685	-0.137	-0.137	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.883	0.932	5.671	0.233	0.233	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.016	-0.006	8.531	0.094	0.094	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.904	-0.955	2.301	-7.051	-4.782	2.730	-2.025	-2.974	-0.028
21	A	21	PHE	0	0.004	-0.021	5.533	-0.027	0.096	-0.001	-0.017	-0.105	0.000
22	A	22	GLU	-1	-0.804	-0.900	2.740	-8.690	-4.966	1.996	-2.597	-3.122	-0.028
23	A	23	HIS	0	-0.005	0.020	5.455	0.047	0.047	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.076	0.048	8.722	-0.111	-0.111	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.038	-0.035	9.976	0.080	0.080	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.024	0.011	13.002	0.047	0.047	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.003	0.005	10.607	0.037	0.037	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.070	0.032	13.413	0.028	0.028	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.875	0.958	5.203	1.551	1.551	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.780	0.876	9.237	0.018	0.018	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.012	0.009	4.958	-0.080	-0.080	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.021	0.006	6.461	0.375	0.375	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.004	-0.018	2.566	-2.362	0.211	1.700	-1.018	-3.255	-0.010
34	A	34	VAL	0	0.009	-0.014	6.617	-0.089	-0.089	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.812	-0.885	9.134	0.160	0.160	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.024	0.015	6.343	-0.136	-0.136	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.928	0.981	7.403	-0.185	-0.185	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.871	-0.926	7.262	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.976	-0.995	8.676	0.114	0.114	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.069	-0.033	9.936	-0.085	-0.085	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.917	0.952	5.720	0.665	0.665	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.784	0.886	10.486	0.014	0.014	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.844	-0.933	10.944	-0.474	-0.474	0.000	0.000	0.000	0.000
44	A	44	TRP	0	-0.006	-0.009	12.292	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.106	-0.045	14.783	0.049	0.049	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.070	0.033	17.125	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.910	0.968	19.227	0.026	0.026	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.055	0.034	14.561	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.044	0.025	16.269	0.014	0.014	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.070	-0.041	18.803	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.969	0.989	17.162	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.787	-0.869	12.833	0.020	0.020	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.049	-0.024	15.813	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.028	0.018	12.352	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.021	-0.015	15.961	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.026	0.013	13.783	0.020	0.020	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.036	0.024	15.730	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.026	-0.020	17.444	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.014	-0.013	20.778	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.917	0.973	17.883	-0.118	-0.118	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.042	0.021	19.040	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.952	0.978	18.492	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.018	0.014	15.408	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.041	-0.028	16.894	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.026	0.024	10.678	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.020	-0.027	15.000	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.021	-0.001	13.449	0.013	0.013	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.858	-0.934	16.587	0.017	0.017	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.014	-0.017	18.646	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.000	0.012	18.499	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.007	-0.018	21.831	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.006	0.003	21.753	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.055	-0.023	20.248	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.026	0.037	17.200	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.015	-0.026	14.663	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.933	-0.964	15.533	0.028	0.028	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.006	-0.037	12.063	0.014	0.014	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.003	-0.015	14.593	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.014	0.013	12.816	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.922	-0.979	15.650	0.044	0.044	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.010	-0.009	15.639	0.011	0.011	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.043	-0.020	19.866	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.024	0.017	23.536	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.916	0.974	21.828	-0.054	-0.054	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.018	-0.002	19.232	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.005	0.009	14.714	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.952	0.986	16.188	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.909	0.963	11.636	-0.078	-0.078	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.094	0.044	14.023	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.030	0.010	8.653	0.000	0.000	0.000	0.000	0.000	0.000

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