FMO DATABASE

FMODB ID: MN2VZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-905031.463084
FMO2-HF: Nuclear repulsion	858651.028243
FMO2-HF: Total energy	-46380.434841
FMO2-MP2: Total energy	-46506.645169

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.
-2.165	-0.02	0.011	-0.999	-1.158	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	-0.025	0.019	3.137	-0.594	1.495	0.012	-0.995	-1.107	0.001
4	A	5	VAL	0	0.035	0.018	5.148	-0.617	-0.561	-0.001	-0.004	-0.051	0.000
5	A	6	ASN	0	-0.001	-0.017	7.676	0.318	0.318	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.019	0.014	9.299	-0.032	-0.032	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.022	-0.022	12.868	0.053	0.053	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.015	0.012	11.704	0.060	0.060	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.008	0.014	12.491	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.024	-0.023	8.562	0.013	0.013	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.011	0.007	11.286	0.021	0.021	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.034	0.012	11.035	0.043	0.043	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.071	-0.040	11.502	0.067	0.067	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.004	0.006	11.544	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.027	-0.020	7.659	0.089	0.089	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.009	0.001	5.303	0.159	0.159	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.923	0.957	6.181	-1.243	-1.243	0.000	0.000	0.000	0.000
18	A	20	SER	0	0.028	0.019	7.712	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	21	THR	0	0.010	0.012	8.596	-0.248	-0.248	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.028	0.025	10.887	0.103	0.103	0.000	0.000	0.000	0.000
21	A	23	THR	0	0.001	0.002	12.412	-0.074	-0.074	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.008	-0.014	15.124	0.043	0.043	0.000	0.000	0.000	0.000
23	A	25	CYS	0	-0.049	0.013	13.923	0.046	0.046	0.000	0.000	0.000	0.000
24	A	26	TYR	0	0.037	0.021	15.297	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.028	-0.023	11.533	0.013	0.013	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.769	-0.890	14.255	0.108	0.108	0.000	0.000	0.000	0.000
27	A	29	ASN	0	-0.009	0.027	15.619	0.014	0.014	0.000	0.000	0.000	0.000
28	A	30	SER	0	0.011	0.004	14.404	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.020	-0.021	11.936	0.035	0.035	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.019	0.009	10.804	-0.052	-0.052	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.003	-0.024	9.713	0.071	0.071	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.874	-0.926	11.192	0.361	0.361	0.000	0.000	0.000	0.000
33	A	35	THR	0	0.006	-0.003	11.651	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	36	SER	0	-0.005	-0.006	12.348	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.017	-0.026	12.900	-0.047	-0.047	0.000	0.000	0.000	0.000
36	A	39	THR	0	0.012	0.007	15.512	-0.051	-0.051	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.839	0.874	18.193	0.091	0.091	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.015	-0.016	18.431	0.015	0.015	0.000	0.000	0.000	0.000
39	A	42	GLN	0	-0.008	0.007	18.297	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	43	TYR	0	-0.036	-0.057	14.538	0.007	0.007	0.000	0.000	0.000	0.000
41	A	44	SER	0	0.010	-0.015	18.140	0.003	0.003	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.810	-0.904	19.248	0.146	0.146	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.025	-0.012	18.284	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.048	-0.022	16.372	0.065	0.065	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.011	0.006	15.375	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.946	0.972	14.717	-0.338	-0.338	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.851	0.946	15.347	-0.303	-0.303	0.000	0.000	0.000	0.000
48	A	51	SER	0	-0.001	-0.020	16.529	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.015	0.020	17.007	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	53	THR	0	0.003	0.017	18.542	0.012	0.012	0.000	0.000	0.000	0.000
51	A	54	THR	0	-0.020	-0.008	19.492	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	55	ASP	-1	-0.770	-0.851	21.998	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	56	CYS	0	-0.116	-0.048	22.028	0.007	0.007	0.000	0.000	0.000	0.000
54	A	57	ASN	0	-0.029	-0.009	22.104	0.005	0.005	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.008	-0.003	19.983	0.003	0.003	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.733	-0.845	21.617	0.079	0.079	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.906	0.963	22.715	-0.082	-0.082	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.027	-0.008	22.283	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	62	GLN	0	-0.052	-0.025	20.762	0.011	0.011	0.000	0.000	0.000	0.000
60	A	63	VAL	0	0.013	0.007	19.560	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	64	TYR	0	-0.018	-0.020	19.110	0.030	0.030	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.001	0.007	20.302	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	66	THR	0	0.009	-0.010	21.419	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	67	THR	0	-0.005	0.007	21.531	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	69	THR	0	0.064	0.035	23.425	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.042	0.026	25.801	0.004	0.004	0.000	0.000	0.000	0.000
67	A	71	SER	0	-0.028	-0.056	26.282	0.003	0.003	0.000	0.000	0.000	0.000
68	A	72	GLN	0	0.005	0.003	26.175	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	73	TYR	0	-0.008	-0.029	23.604	0.003	0.003	0.000	0.000	0.000	0.000
70	A	74	ASN	0	-0.025	-0.019	25.984	0.003	0.003	0.000	0.000	0.000	0.000
71	A	75	GLY	0	0.051	0.014	26.556	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	76	ILE	0	-0.017	-0.007	26.498	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	77	TYR	0	-0.001	0.010	24.021	0.009	0.009	0.000	0.000	0.000	0.000
74	A	78	ILE	0	0.017	0.005	24.592	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.930	0.963	24.414	-0.112	-0.112	0.000	0.000	0.000	0.000
76	A	80	SER	0	-0.002	0.011	24.905	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	81	SER	0	0.017	0.003	26.033	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	82	THR	0	-0.006	0.002	26.165	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	83	THR	0	0.004	0.037	27.348	0.001	0.001	0.000	0.000	0.000	0.000
80	A	84	THR	0	-0.006	-0.006	27.887	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.038	0.013	29.788	0.001	0.001	0.000	0.000	0.000	0.000
82	A	86	THR	0	-0.048	-0.034	30.577	0.001	0.001	0.000	0.000	0.000	0.000
83	A	87	SER	0	0.005	0.000	30.362	0.003	0.003	0.000	0.000	0.000	0.000
84	A	88	ILE	0	-0.017	-0.019	29.584	0.000	0.000	0.000	0.000	0.000	0.000
85	A	89	SER	0	0.018	0.009	30.131	0.003	0.003	0.000	0.000	0.000	0.000
86	A	90	GLY	0	0.063	0.023	32.147	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	91	PRO	0	0.011	0.001	31.489	0.004	0.004	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.033	0.025	31.073	0.006	0.006	0.000	0.000	0.000	0.000
89	A	93	CYS	0	-0.116	-0.008	31.054	0.002	0.002	0.000	0.000	0.000	0.000
90	A	94	SER	0	0.019	-0.006	30.143	0.008	0.008	0.000	0.000	0.000	0.000
91	A	95	ILE	0	0.012	-0.018	29.655	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	96	SER	0	-0.028	-0.030	29.078	0.011	0.011	0.000	0.000	0.000	0.000
93	A	97	THR	0	-0.052	-0.028	29.404	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	98	CYS	0	-0.045	0.024	30.620	0.000	0.000	0.000	0.000	0.000	0.000
95	A	99	THR	0	0.040	0.016	30.756	0.002	0.002	0.000	0.000	0.000	0.000
96	A	100	ILE	0	-0.025	-0.026	31.735	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	101	THR	0	0.046	0.028	32.136	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	102	ARG	1	0.929	0.958	33.980	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	103	GLY	0	-0.003	-0.005	34.748	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.001	0.019	36.449	0.002	0.002	0.000	0.000	0.000	0.000
101	A	105	ALA	0	-0.006	-0.009	36.091	0.000	0.000	0.000	0.000	0.000	0.000
102	A	106	THR	0	-0.005	-0.007	35.934	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	107	PRO	0	-0.008	-0.005	37.971	0.003	0.003	0.000	0.000	0.000	0.000
104	A	108	ALA	0	0.011	-0.004	37.252	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	109	ALA	0	0.008	0.007	39.380	0.002	0.002	0.000	0.000	0.000	0.000
106	A	110	ALA	0	-0.016	-0.016	34.560	0.002	0.002	0.000	0.000	0.000	0.000
107	A	112	LYS	1	0.972	0.981	34.165	-0.066	-0.066	0.000	0.000	0.000	0.000
108	A	113	ILE	0	0.048	0.000	33.842	0.004	0.004	0.000	0.000	0.000	0.000
109	A	114	SER	0	-0.027	-0.009	34.916	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	115	GLY	0	0.048	0.016	34.950	0.004	0.004	0.000	0.000	0.000	0.000
111	A	117	SER	0	-0.008	0.006	34.895	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	118	LEU	0	-0.021	-0.010	33.741	0.001	0.001	0.000	0.000	0.000	0.000
113	A	119	SER	0	0.016	0.013	35.367	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	120	ALA	0	0.008	-0.003	35.147	0.001	0.001	0.000	0.000	0.000	0.000
115	A	121	MET	0	-0.031	0.020	28.966	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)