FMO DATABASE

FMODB ID: 98242

Calculation Name: 1M8N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1M8N

Chain ID: A

ChEMBL ID:

UniProt ID: Q9GSA6

Base Structure: X-ray

Registration Date: 2023-09-23

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	115
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-905721.001347
FMO2-HF: Nuclear repulsion	859341.107894
FMO2-HF: Total energy	-46379.893453
FMO2-MP2: Total energy	-46506.213609

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:2:GLY)

Summations of interaction energy for fragment #1(A:2:GLY)

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.
-2.302	-0.154	0.01	-0.996	-1.161	0.001

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.008

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	4	CYS	0	-0.017	0.018	3.149	-0.600	1.492	0.011	-0.992	-1.110	0.001
4	A	5	VAL	0	0.040	0.026	5.149	-0.627	-0.571	-0.001	-0.004	-0.051	0.000
5	A	6	ASN	0	-0.002	-0.019	7.676	0.316	0.316	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.036	0.026	9.300	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.006	-0.012	12.868	0.042	0.042	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.002	0.006	11.683	0.062	0.062	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.006	0.021	12.491	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.030	-0.025	8.472	0.011	0.011	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.029	0.022	11.285	0.012	0.012	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.034	0.011	11.037	0.044	0.044	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.060	-0.012	11.502	0.063	0.063	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.028	0.022	11.447	0.001	0.001	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.023	-0.012	7.658	0.010	0.010	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.005	0.002	5.304	0.161	0.161	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.910	0.956	6.176	-1.357	-1.357	0.000	0.000	0.000	0.000
18	A	20	SER	0	0.019	0.003	7.714	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	21	THR	0	0.009	0.015	8.597	-0.251	-0.251	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.026	0.026	10.912	0.105	0.105	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.011	-0.004	12.413	-0.078	-0.078	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.002	-0.013	15.125	0.038	0.038	0.000	0.000	0.000	0.000
23	A	25	CYS	0	-0.059	0.014	14.007	0.046	0.046	0.000	0.000	0.000	0.000
24	A	26	TYR	0	0.038	0.021	15.297	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.002	-0.011	11.785	0.012	0.012	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.858	-0.942	14.255	0.109	0.109	0.000	0.000	0.000	0.000
27	A	29	ASN	0	0.020	0.013	15.566	0.024	0.024	0.000	0.000	0.000	0.000
28	A	30	SER	0	0.022	0.013	14.393	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.023	-0.018	11.941	0.033	0.033	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.024	0.009	10.693	-0.054	-0.054	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.007	-0.026	9.902	0.072	0.072	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.909	-0.962	11.189	0.385	0.385	0.000	0.000	0.000	0.000
33	A	35	THR	0	-0.001	-0.008	11.646	-0.075	-0.075	0.000	0.000	0.000	0.000
34	A	36	SER	0	-0.002	-0.001	12.351	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.012	-0.022	12.901	-0.047	-0.047	0.000	0.000	0.000	0.000
36	A	39	THR	0	0.021	0.007	15.512	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.836	0.868	18.194	0.090	0.090	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.022	-0.019	18.424	0.016	0.016	0.000	0.000	0.000	0.000
39	A	42	GLN	0	-0.030	-0.009	18.297	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	43	TYR	0	-0.051	-0.083	14.595	0.006	0.006	0.000	0.000	0.000	0.000
41	A	44	SER	0	0.041	0.020	18.141	0.005	0.005	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.855	-0.930	19.267	0.152	0.152	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.018	-0.017	18.270	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.050	-0.019	16.125	0.065	0.065	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.021	0.004	15.336	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.923	0.973	14.718	-0.279	-0.279	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.914	1.015	15.353	-0.277	-0.277	0.000	0.000	0.000	0.000
48	A	51	SER	0	-0.025	-0.069	16.531	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.027	0.027	17.009	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	53	THR	0	0.011	0.042	18.542	0.011	0.011	0.000	0.000	0.000	0.000
51	A	54	THR	0	-0.021	-0.013	19.493	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	55	ASP	-1	-0.779	-0.849	21.996	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	56	CYS	0	-0.119	-0.038	22.040	0.007	0.007	0.000	0.000	0.000	0.000
54	A	57	ASN	0	-0.005	0.009	22.104	0.005	0.005	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.014	-0.013	19.923	0.003	0.003	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.801	-0.914	21.617	0.079	0.079	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.977	1.005	22.735	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.026	0.002	22.281	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	62	GLN	0	-0.061	-0.025	20.757	0.010	0.010	0.000	0.000	0.000	0.000
60	A	63	VAL	0	0.021	0.020	19.399	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	64	TYR	0	0.004	-0.019	19.467	0.029	0.029	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.014	0.014	20.290	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	66	THR	0	0.010	-0.021	21.418	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	67	THR	0	-0.008	0.004	21.532	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	69	THR	0	0.066	0.029	23.426	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.039	0.027	25.796	0.004	0.004	0.000	0.000	0.000	0.000
67	A	71	SER	0	-0.037	-0.053	26.284	0.003	0.003	0.000	0.000	0.000	0.000
68	A	72	GLN	0	0.011	0.000	26.176	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	73	TYR	0	-0.013	-0.044	23.811	0.002	0.002	0.000	0.000	0.000	0.000
70	A	74	ASN	0	-0.004	-0.005	25.985	0.005	0.005	0.000	0.000	0.000	0.000
71	A	75	GLY	0	0.041	0.008	26.569	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	76	ILE	0	-0.012	-0.015	26.489	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	77	TYR	0	-0.010	0.003	23.913	0.009	0.009	0.000	0.000	0.000	0.000
74	A	78	ILE	0	0.012	0.003	24.582	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.928	0.975	24.415	-0.109	-0.109	0.000	0.000	0.000	0.000
76	A	80	SER	0	-0.002	0.009	24.893	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	81	SER	0	0.016	0.002	26.029	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	82	THR	0	0.003	0.011	26.166	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	83	THR	0	0.018	0.056	27.348	0.001	0.001	0.000	0.000	0.000	0.000
80	A	84	THR	0	-0.006	-0.009	27.888	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.047	0.016	29.785	0.001	0.001	0.000	0.000	0.000	0.000
82	A	86	THR	0	-0.086	-0.045	30.594	0.001	0.001	0.000	0.000	0.000	0.000
83	A	87	SER	0	0.038	0.024	30.363	0.003	0.003	0.000	0.000	0.000	0.000
84	A	88	ILE	0	-0.006	-0.015	29.223	0.000	0.000	0.000	0.000	0.000	0.000
85	A	89	SER	0	0.010	0.003	30.132	0.003	0.003	0.000	0.000	0.000	0.000
86	A	90	GLY	0	0.054	0.016	32.148	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	91	PRO	0	0.006	0.001	31.509	0.004	0.004	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.038	0.024	31.074	0.006	0.006	0.000	0.000	0.000	0.000
89	A	93	CYS	0	-0.109	0.000	30.958	0.002	0.002	0.000	0.000	0.000	0.000
90	A	94	SER	0	0.015	-0.011	30.144	0.008	0.008	0.000	0.000	0.000	0.000
91	A	95	ILE	0	0.020	-0.014	29.656	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	96	SER	0	-0.035	-0.033	29.079	0.011	0.011	0.000	0.000	0.000	0.000
93	A	97	THR	0	-0.053	-0.033	29.407	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	98	CYS	0	-0.051	0.023	30.621	0.000	0.000	0.000	0.000	0.000	0.000
95	A	99	THR	0	0.026	0.018	30.758	0.003	0.003	0.000	0.000	0.000	0.000
96	A	100	ILE	0	-0.017	-0.029	31.732	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	101	THR	0	0.027	0.022	32.137	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	102	ARG	1	0.943	0.959	33.985	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	103	GLY	0	-0.006	-0.007	34.750	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	104	VAL	0	-0.001	0.021	36.450	0.002	0.002	0.000	0.000	0.000	0.000
101	A	105	ALA	0	-0.007	-0.018	36.094	0.000	0.000	0.000	0.000	0.000	0.000
102	A	106	THR	0	-0.009	-0.005	35.977	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	107	PRO	0	-0.004	-0.007	37.972	0.003	0.003	0.000	0.000	0.000	0.000
104	A	108	ALA	0	0.022	0.002	37.262	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	109	ALA	0	0.012	0.009	39.381	0.002	0.002	0.000	0.000	0.000	0.000
106	A	110	ALA	0	-0.014	-0.015	34.554	0.002	0.002	0.000	0.000	0.000	0.000
107	A	112	LYS	1	0.974	0.982	34.130	-0.068	-0.068	0.000	0.000	0.000	0.000
108	A	113	ILE	0	0.043	-0.004	33.843	0.004	0.004	0.000	0.000	0.000	0.000
109	A	114	SER	0	-0.030	-0.014	34.916	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	115	GLY	0	0.052	0.021	34.951	0.004	0.004	0.000	0.000	0.000	0.000
111	A	117	SER	0	-0.003	0.010	34.899	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	118	LEU	0	-0.025	-0.015	33.749	0.001	0.001	0.000	0.000	0.000	0.000
113	A	119	SER	0	0.017	0.018	35.367	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	120	ALA	0	0.007	-0.008	35.148	0.001	0.001	0.000	0.000	0.000	0.000
115	A	121	MET	0	-0.032	0.014	29.377	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)