FMO DATABASE

FMODB ID: N1V6Q

Calculation Name: 4M1A-A-Xray319

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: 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	109
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-871167.975063
FMO2-HF: Nuclear repulsion	826953.634633
FMO2-HF: Total energy	-44214.34043
FMO2-MP2: Total energy	-44344.531291

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.
-295.866	-300.123	43.078	-7.985	-30.83	-0.114

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 : 1 / q_Mulliken : 0.774 / q_NPA : 0.965

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	0.009	0.002	2.527	-19.184	-23.155	7.397	2.788	-6.213	-0.040
4	A	4	ILE	0	0.009	0.020	4.246	5.987	6.090	0.001	-0.020	-0.083	0.000
5	A	5	ARG	1	0.902	0.956	7.872	30.554	30.554	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.023	0.011	10.813	1.158	1.158	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.902	0.952	14.332	18.427	18.427	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.063	0.023	17.551	0.172	0.172	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.007	0.018	19.251	0.613	0.613	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.875	-0.949	20.821	-12.430	-12.430	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.975	0.976	19.015	14.293	14.293	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.975	-0.986	19.444	-12.958	-12.958	0.000	0.000	0.000	0.000
13	A	13	LYS	1	1.000	1.006	20.951	11.989	11.989	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.034	0.013	15.010	-0.472	-0.472	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.850	0.930	16.214	13.326	13.326	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.859	-0.929	17.083	-14.652	-14.652	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.048	-0.008	13.080	-0.105	-0.105	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.046	-0.049	12.489	-0.737	-0.737	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.009	0.010	14.441	-0.785	-0.785	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.016	0.002	16.128	0.531	0.531	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.064	-0.011	12.224	-0.334	-0.334	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.021	-0.008	9.321	-0.549	-0.549	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.895	-0.935	10.547	-21.687	-21.687	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.933	-0.974	12.632	-17.409	-17.409	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.057	-0.039	9.037	0.020	0.020	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.042	0.019	7.860	-0.757	-0.757	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.026	-0.005	8.930	0.614	0.614	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.069	-0.026	11.252	0.655	0.655	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.045	-0.036	6.278	0.407	0.407	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.952	-0.963	7.142	-20.554	-20.554	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.105	-0.048	4.583	-3.074	-2.837	0.005	-0.073	-0.169	-0.001
32	A	32	PRO	0	0.002	0.005	5.772	2.233	2.233	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.076	0.032	6.685	-4.540	-4.540	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.887	-0.960	7.725	-32.864	-32.864	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.078	-0.032	2.252	-5.943	-4.589	1.011	-0.647	-1.719	-0.004
36	A	36	PHE	0	-0.015	-0.008	2.642	-25.162	-23.061	0.356	-1.484	-0.972	-0.018
37	A	37	THR	0	0.025	0.033	3.715	0.813	1.031	0.000	-0.028	-0.189	0.000
38	A	38	PHE	0	0.016	-0.013	5.913	0.829	0.829	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.938	-0.958	8.970	-29.107	-29.107	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.077	-0.061	11.777	0.547	0.547	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.011	-0.014	13.509	-0.368	-0.368	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.892	-0.928	16.023	-13.183	-13.183	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.066	-0.039	18.750	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.021	0.001	21.524	0.137	0.137	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.015	0.028	20.722	-0.132	-0.132	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.016	-0.001	26.013	0.384	0.384	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.004	-0.010	29.090	-0.126	-0.126	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.954	-0.971	31.659	-8.019	-8.019	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.032	-0.024	34.251	0.250	0.250	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.898	0.956	34.436	8.430	8.430	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.918	-0.968	29.377	-10.742	-10.742	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.911	-0.950	28.819	-10.049	-10.049	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.836	-0.921	27.311	-11.415	-11.415	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.004	0.004	25.050	-0.570	-0.570	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.082	-0.038	21.472	0.228	0.228	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.020	0.012	18.159	-0.379	-0.379	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.016	-0.018	14.972	0.183	0.183	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.005	-0.016	12.006	-0.757	-0.757	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.892	-0.929	10.492	-20.654	-20.654	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.017	0.010	6.573	-1.998	-1.998	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.032	-0.013	4.798	1.889	2.011	0.000	-0.018	-0.104	0.000
62	A	62	TRP	0	0.030	-0.016	2.004	-11.565	-11.681	5.781	-2.426	-3.239	-0.003
63	A	63	PHE	0	0.034	-0.002	2.150	-1.379	-9.396	18.728	-1.982	-8.729	-0.002
64	A	64	ASP	-1	-0.863	-0.936	4.321	-19.847	-20.140	-0.008	0.544	-0.243	0.001
65	A	65	ARG	1	0.911	0.962	2.690	30.537	31.574	1.251	-0.574	-1.713	-0.001
66	A	66	ASP	-1	-0.856	-0.929	8.757	-16.730	-16.730	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.019	-0.028	12.000	-0.619	-0.619	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.900	-0.917	14.649	-14.644	-14.644	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.053	0.014	10.379	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.856	0.940	11.073	17.813	17.813	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.889	-0.943	12.260	-14.626	-14.626	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.872	0.935	14.406	15.659	15.659	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.010	0.008	9.031	0.080	0.080	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.022	0.004	13.292	0.205	0.205	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.008	0.009	15.596	0.634	0.634	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.038	0.027	14.490	0.512	0.512	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.004	-0.020	10.644	0.340	0.340	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.033	-0.031	16.882	0.626	0.626	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.942	-0.967	20.191	-12.540	-12.540	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.895	0.940	17.765	16.711	16.711	0.000	0.000	0.000	0.000
81	A	81	TRP	0	0.018	0.003	16.359	0.917	0.917	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.876	0.930	21.424	12.320	12.320	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.890	0.959	23.723	13.129	13.129	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.066	-0.017	22.027	0.371	0.371	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.006	0.010	23.684	0.294	0.294	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.909	-0.955	26.590	-10.210	-10.210	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.826	0.918	24.041	12.192	12.192	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.013	-0.005	22.974	-0.254	-0.254	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.014	0.011	18.831	-0.277	-0.277	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.043	-0.023	17.935	0.424	0.424	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.005	0.002	13.067	-0.699	-0.699	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.036	-0.004	12.805	0.821	0.821	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.021	-0.002	8.732	-1.375	-1.375	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.034	-0.021	8.095	2.777	2.777	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.015	0.008	6.584	-3.046	-3.046	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.040	-0.012	2.287	-0.360	-1.051	3.044	-0.499	-1.853	-0.004
97	A	97	ILE	0	0.032	0.002	6.003	1.247	1.247	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.887	-0.953	6.209	-29.490	-29.490	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.026	-0.015	7.529	-1.250	-1.250	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.047	-0.029	9.241	1.480	1.480	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.029	-0.017	2.089	-14.474	-12.520	5.352	-2.820	-4.486	-0.035
102	A	102	TYR	0	-0.034	-0.027	7.182	1.393	1.393	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.924	-0.971	4.416	-64.214	-64.140	0.000	-0.019	-0.055	0.000
104	A	104	ASP	-1	-0.900	-0.949	7.501	-26.244	-26.244	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.068	-0.033	10.760	2.207	2.207	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.047	-0.019	10.821	2.326	2.326	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.064	-0.035	9.077	-0.565	-0.565	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.019	0.019	3.449	-2.735	-1.104	0.160	-0.727	-1.063	-0.007
109	A	109	NME	0	-0.010	0.006	6.136	3.325	3.325	0.000	0.000	0.000	0.000

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