FMO DATABASE

FMODB ID: K3LR3

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	-637009.1981
FMO2-HF: Nuclear repulsion	601454.971975
FMO2-HF: Total energy	-35554.226125
FMO2-MP2: Total energy	-35658.172095

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.
-19.821	-7.853	9.837	-7.03	-14.773	-0.053

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 : -0.032 / q_NPA : -0.019

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	-0.879	-0.919	3.547	-2.354	0.145	-0.021	-1.114	-1.364	0.001
4	A	4	LEU	0	-0.024	-0.011	2.359	-1.371	0.221	2.322	-0.831	-3.084	0.003
5	A	5	VAL	0	-0.026	-0.017	3.939	-0.346	-0.235	0.005	-0.045	-0.070	0.000
6	A	6	ALA	0	-0.041	-0.021	6.981	-0.167	-0.167	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.042	0.026	4.633	0.252	0.408	-0.001	-0.006	-0.148	0.000
8	A	8	TRP	0	-0.098	-0.064	7.353	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.815	-0.874	9.599	-0.156	-0.156	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.024	-0.015	11.517	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.029	0.006	14.601	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.035	-0.022	16.359	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.009	0.003	19.423	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.826	-0.899	18.660	0.092	0.092	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.027	0.022	18.472	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.041	-0.026	14.075	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	HIS	1	0.769	0.850	12.062	-0.117	-0.117	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.868	0.926	5.104	0.464	0.464	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.031	-0.012	7.956	0.093	0.093	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.897	-0.959	2.431	-7.199	-5.234	1.963	-1.479	-2.449	-0.024
21	A	21	PHE	0	0.015	-0.013	5.281	0.199	0.336	-0.001	-0.015	-0.122	0.000
22	A	22	GLU	-1	-0.757	-0.853	2.669	-8.781	-5.137	2.069	-2.277	-3.435	-0.025
23	A	23	HIS	0	0.005	0.005	5.384	-0.124	-0.069	-0.001	-0.002	-0.051	0.000
24	A	24	GLY	0	0.067	0.045	8.670	-0.132	-0.132	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.038	-0.034	10.000	0.069	0.069	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.011	0.004	13.026	0.035	0.035	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.010	0.004	10.629	0.039	0.039	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.064	0.031	13.449	0.026	0.026	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.777	0.884	4.497	1.691	1.753	-0.001	-0.004	-0.057	0.000
30	A	30	ARG	1	0.778	0.865	9.616	-0.086	-0.086	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.018	0.012	5.371	-0.140	-0.140	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.030	0.002	6.860	0.499	0.499	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.010	-0.026	2.596	-1.598	0.149	3.503	-1.257	-3.993	-0.008
34	A	34	VAL	0	-0.009	-0.020	6.515	-0.249	-0.249	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.795	-0.885	8.447	0.127	0.127	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.023	0.016	5.851	-0.133	-0.133	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.855	0.935	6.927	-0.197	-0.197	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.815	-0.892	7.519	0.222	0.222	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.913	-0.967	8.770	0.078	0.078	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.061	-0.028	10.236	-0.127	-0.127	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.867	0.904	6.127	0.558	0.558	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.766	0.870	10.781	-0.143	-0.143	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.802	-0.894	10.149	-0.449	-0.449	0.000	0.000	0.000	0.000
44	A	44	TRP	0	-0.012	-0.011	12.303	-0.042	-0.042	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.101	-0.042	14.795	0.052	0.052	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.066	0.030	17.143	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.923	0.972	19.363	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.044	0.030	14.567	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.055	0.036	16.213	0.027	0.027	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.075	-0.045	18.753	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.977	0.997	17.271	-0.089	-0.089	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.776	-0.849	13.289	0.132	0.132	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.047	-0.030	15.966	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.023	0.015	12.477	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.004	-0.012	15.856	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.028	0.016	13.547	0.027	0.027	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.045	0.030	15.338	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.016	-0.015	16.868	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.017	-0.013	20.242	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.848	0.941	16.227	-0.199	-0.199	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.046	0.022	18.523	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.945	0.975	18.329	-0.083	-0.083	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.018	0.017	15.322	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.027	-0.023	16.808	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.015	0.020	10.684	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.076	-0.061	14.983	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.013	0.001	13.121	0.018	0.018	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.821	-0.905	16.552	0.067	0.067	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.008	-0.006	18.647	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.006	0.009	18.524	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.013	-0.014	21.857	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.006	0.004	21.805	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.057	-0.026	19.871	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.025	0.032	17.248	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.000	-0.016	14.703	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.859	-0.911	15.567	0.087	0.087	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.002	-0.027	11.951	0.020	0.020	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.008	-0.010	14.592	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.009	0.014	12.278	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.916	-0.974	15.464	0.072	0.072	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.000	-0.014	14.918	0.015	0.015	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.029	-0.018	19.423	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.037	0.024	23.036	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.898	0.967	21.349	-0.069	-0.069	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.041	0.007	18.809	0.011	0.011	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.002	0.006	14.613	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.856	0.922	15.904	-0.061	-0.061	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.866	0.937	11.207	-0.148	-0.148	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.095	0.042	14.058	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.018	0.014	8.806	-0.013	-0.013	0.000	0.000	0.000	0.000

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