FMO DATABASE

FMODB ID: 66MZZ

Calculation Name: 4M1A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M1A

Chain ID: A

ChEMBL ID:

UniProt ID: D1AJN4

Base Structure: X-ray

Registration Date: 2023-06-20

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	108
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-869268.326101
FMO2-HF: Nuclear repulsion	825073.885921
FMO2-HF: Total energy	-44194.44018
FMO2-MP2: Total energy	-44324.523999

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.
-25.298	-36.719	46.547	-4.583	-30.543	-0.019

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 : 0.019 / q_NPA : 0.087

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	A	3	HIS	0	0.020	0.017	2.637	6.945	0.278	6.850	5.509	-5.691	-0.009
4	A	4	ILE	0	-0.006	0.009	4.305	0.146	0.250	0.000	-0.017	-0.087	0.000
5	A	5	ARG	1	0.899	0.954	7.915	-1.673	-1.673	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.018	0.009	10.868	0.033	0.033	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.900	0.951	14.366	-0.778	-0.778	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.062	0.022	17.604	0.014	0.014	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.006	0.018	19.312	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.879	-0.950	20.894	0.212	0.212	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.979	0.978	19.236	-0.181	-0.181	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.982	-0.989	19.652	0.093	0.093	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.996	1.004	21.135	-0.162	-0.162	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.036	0.015	15.085	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.850	0.929	16.387	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.862	-0.930	17.222	0.046	0.046	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.046	-0.007	13.122	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.042	-0.046	12.633	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.014	0.007	14.492	-0.090	-0.090	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.015	0.001	16.134	0.050	0.050	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.060	-0.010	12.254	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.023	-0.005	9.239	0.115	0.115	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.897	-0.936	10.502	-0.593	-0.593	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.940	-0.978	12.569	0.188	0.188	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.056	-0.038	8.941	0.124	0.124	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.052	0.025	7.787	0.228	0.228	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.035	-0.010	8.860	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.073	-0.030	11.113	0.069	0.069	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.041	-0.032	6.140	0.239	0.239	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.961	-0.969	7.134	0.113	0.113	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.100	-0.044	4.515	-0.496	-0.264	0.006	-0.073	-0.165	-0.001
32	A	32	PRO	0	-0.007	0.002	5.810	0.526	0.526	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.072	0.029	6.695	-0.554	-0.554	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.902	-0.970	7.571	-1.795	-1.795	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.073	-0.029	2.287	-1.414	-0.154	0.857	-0.520	-1.596	-0.002
36	A	36	PHE	0	-0.001	0.006	2.503	-6.072	-4.505	0.671	-1.198	-1.041	-0.017
37	A	37	THR	0	0.028	0.037	3.941	0.748	0.948	-0.001	-0.020	-0.179	0.000
38	A	38	PHE	0	0.011	-0.017	6.112	0.454	0.454	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.940	-0.958	9.067	0.963	0.963	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.082	-0.064	11.875	0.053	0.053	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.009	-0.012	13.587	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.895	-0.930	16.103	0.240	0.240	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.063	-0.038	18.812	0.028	0.028	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.015	-0.001	21.590	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.019	0.030	20.750	0.018	0.018	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.013	-0.002	26.055	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.002	-0.009	29.117	0.015	0.015	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.957	-0.972	31.684	0.168	0.168	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.033	-0.025	34.279	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.896	0.956	34.470	-0.182	-0.182	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.917	-0.968	29.434	0.227	0.227	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.914	-0.952	28.845	0.258	0.258	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.834	-0.920	27.345	0.273	0.273	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.003	0.003	25.082	0.021	0.021	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.084	-0.038	21.492	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.027	0.015	18.184	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.025	-0.023	15.026	0.018	0.018	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.002	-0.015	12.009	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.894	-0.931	10.545	1.065	1.065	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.015	0.008	6.658	-0.078	-0.078	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.035	-0.015	4.816	0.043	0.043	0.000	0.000	0.000	0.000
62	A	62	TRP	0	0.035	-0.008	2.065	-0.104	-0.305	5.798	-2.338	-3.260	0.003
63	A	63	PHE	0	0.028	-0.009	2.122	-5.373	-16.031	23.212	-3.074	-9.481	0.019
64	A	64	ASP	-1	-0.871	-0.942	4.252	3.306	2.863	-0.015	0.743	-0.285	0.002
65	A	65	ARG	1	0.914	0.965	2.695	-6.808	-5.711	1.388	-0.669	-1.816	0.001
66	A	66	ASP	-1	-0.864	-0.933	8.709	0.833	0.833	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.019	-0.028	11.967	0.166	0.166	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.904	-0.920	14.612	0.442	0.442	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.053	0.015	10.374	-0.043	-0.043	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.861	0.942	11.041	-1.636	-1.636	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.893	-0.944	12.237	0.731	0.731	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.868	0.933	14.407	-0.529	-0.529	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.013	0.011	9.036	-0.075	-0.075	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.024	0.005	13.295	-0.099	-0.099	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.011	0.007	15.588	-0.103	-0.103	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.035	0.026	14.516	-0.075	-0.075	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.010	-0.016	10.645	-0.076	-0.076	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.036	-0.033	16.878	-0.070	-0.070	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.945	-0.969	20.182	0.269	0.269	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.897	0.941	17.791	-0.251	-0.251	0.000	0.000	0.000	0.000
81	A	81	TRP	0	0.024	0.006	16.394	-0.068	-0.068	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.870	0.928	21.447	-0.375	-0.375	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.889	0.957	23.743	-0.201	-0.201	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.065	-0.016	22.071	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.007	0.011	23.715	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.915	-0.957	26.611	0.231	0.231	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.827	0.918	24.086	-0.289	-0.289	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.015	-0.007	23.050	0.014	0.014	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.013	0.010	18.825	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.045	-0.023	18.004	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.007	0.003	13.147	0.013	0.013	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.042	-0.007	12.858	-0.052	-0.052	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.026	0.000	8.699	0.048	0.048	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.043	-0.024	8.131	-0.464	-0.464	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.013	0.007	6.616	0.699	0.699	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.030	-0.005	2.320	-0.872	-1.681	3.150	-0.466	-1.874	-0.002
97	A	97	ILE	0	0.021	-0.003	6.016	0.107	0.107	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.892	-0.951	6.153	-0.691	-0.691	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.037	-0.022	7.478	-0.166	-0.166	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.060	-0.038	9.194	0.083	0.083	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.038	-0.027	2.461	-5.749	-4.559	4.493	-1.835	-3.849	-0.007
102	A	102	TYR	0	-0.045	-0.032	7.168	-0.296	-0.296	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.902	-0.959	4.182	-4.237	-4.102	-0.001	-0.026	-0.107	0.000
104	A	104	ASP	-1	-0.903	-0.950	7.639	-0.946	-0.946	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.075	-0.038	10.911	0.022	0.022	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.057	-0.024	10.703	0.146	0.146	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.066	-0.031	8.985	0.015	0.015	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.033	0.028	3.488	-2.209	-0.637	0.139	-0.599	-1.112	-0.006

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