FMO DATABASE

FMODB ID: 98Z92

Calculation Name: 1MN8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MN8

Chain ID: A

ChEMBL ID:

UniProt ID: P03332

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	OptAll
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	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-735947.602886
FMO2-HF: Nuclear repulsion	698396.252671
FMO2-HF: Total energy	-37551.350215
FMO2-MP2: Total energy	-37664.124528

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
2.697	5.062	-0.023	-1.167	-1.175	0.006

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.034

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	5	VAL	0	0.016	0.016	3.831	0.198	2.563	-0.023	-1.167	-1.175	0.006
4	A	6	THR	0	-0.019	0.001	6.608	0.371	0.371	0.000	0.000	0.000	0.000
5	A	7	THR	0	0.018	-0.007	9.508	0.132	0.132	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.038	0.018	12.215	-0.083	-0.083	0.000	0.000	0.000	0.000
7	A	9	LEU	0	0.026	0.012	13.828	0.031	0.031	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.006	-0.002	12.351	0.029	0.029	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.015	0.002	8.079	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.011	-0.008	11.999	0.123	0.123	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.052	-0.035	15.447	0.070	0.070	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.014	0.004	12.595	0.062	0.062	0.000	0.000	0.000	0.000
13	A	15	HIS	1	0.853	0.926	9.015	0.966	0.966	0.000	0.000	0.000	0.000
14	A	16	TRP	0	-0.008	-0.019	14.250	0.089	0.089	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.904	0.930	17.961	0.214	0.214	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.758	-0.859	16.304	0.014	0.014	0.000	0.000	0.000	0.000
17	A	19	VAL	0	0.001	0.012	17.288	0.035	0.035	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.820	-0.893	19.618	-0.197	-0.197	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.847	0.930	18.309	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.005	0.000	18.207	0.022	0.022	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.003	-0.004	22.631	0.016	0.016	0.000	0.000	0.000	0.000
22	A	24	HIS	0	-0.065	-0.058	25.478	0.019	0.019	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.035	-0.005	25.241	0.017	0.017	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.053	-0.017	25.749	0.022	0.022	0.000	0.000	0.000	0.000
25	A	27	SER	0	-0.027	-0.005	28.548	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.054	-0.016	28.069	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.787	-0.894	28.187	-0.158	-0.158	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.021	-0.002	23.834	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.893	0.928	26.134	0.145	0.145	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.973	0.999	19.065	0.535	0.535	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.992	0.986	23.950	0.229	0.229	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.880	0.959	26.330	0.198	0.198	0.000	0.000	0.000	0.000
33	A	35	TRP	0	0.057	0.025	19.155	0.025	0.025	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.017	0.008	21.192	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.028	-0.012	23.413	0.001	0.001	0.000	0.000	0.000	0.000
36	A	38	PHE	0	0.000	-0.016	26.203	0.008	0.008	0.000	0.000	0.000	0.000
37	A	39	CYS	0	-0.034	0.022	20.448	0.004	0.004	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.022	-0.024	22.082	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.015	0.003	23.581	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.902	-0.958	27.325	-0.197	-0.197	0.000	0.000	0.000	0.000
41	A	43	TRP	0	-0.024	-0.008	23.579	0.014	0.014	0.000	0.000	0.000	0.000
42	A	44	PRO	0	-0.025	-0.007	23.865	0.018	0.018	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.032	-0.019	26.388	0.021	0.021	0.000	0.000	0.000	0.000
44	A	46	PHE	0	-0.010	-0.015	29.244	0.016	0.016	0.000	0.000	0.000	0.000
45	A	47	ASN	0	-0.035	-0.023	28.498	0.013	0.013	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.027	-0.007	26.649	0.007	0.007	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.020	0.011	24.570	0.014	0.014	0.000	0.000	0.000	0.000
48	A	50	TRP	0	-0.002	-0.009	20.783	0.007	0.007	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.016	0.009	17.874	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.889	0.950	20.144	0.425	0.425	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.799	-0.897	15.842	-0.822	-0.822	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.026	0.003	16.238	-0.079	-0.079	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.053	-0.034	15.790	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	56	PHE	0	0.068	0.027	12.196	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.026	-0.016	16.730	0.044	0.044	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.977	0.960	18.494	-0.132	-0.132	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.843	-0.873	21.938	0.081	0.081	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.013	-0.007	19.736	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	61	ILE	0	-0.016	-0.005	19.829	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.022	-0.024	23.766	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.008	-0.003	26.473	0.004	0.004	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.001	0.000	25.095	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.834	0.912	27.696	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.014	0.009	29.480	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.832	0.926	31.290	0.104	0.104	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.034	-0.022	29.617	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.000	-0.016	31.148	0.001	0.001	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.045	-0.011	35.126	0.008	0.008	0.000	0.000	0.000	0.000
69	A	71	PRO	0	0.031	0.019	37.505	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.036	0.025	41.066	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	73	PRO	0	-0.031	-0.031	42.428	0.006	0.006	0.000	0.000	0.000	0.000
72	A	74	HIS	1	0.897	0.935	39.246	0.051	0.051	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.077	0.061	36.069	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	76	HIS	0	-0.017	0.005	33.496	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.089	0.027	34.377	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.823	-0.911	33.686	-0.152	-0.152	0.000	0.000	0.000	0.000
77	A	79	GLN	0	0.002	-0.006	30.177	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.025	0.022	29.677	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	81	PRO	0	0.030	0.005	29.541	0.005	0.005	0.000	0.000	0.000	0.000
80	A	82	TYR	0	0.012	0.028	25.612	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	83	ILE	0	0.019	0.013	24.729	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	84	VAL	0	0.024	0.021	25.686	0.014	0.014	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.016	-0.015	22.021	0.019	0.019	0.000	0.000	0.000	0.000
84	A	86	TRP	0	-0.005	-0.022	17.412	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.795	-0.870	21.066	0.041	0.041	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.020	0.003	22.482	0.032	0.032	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.006	0.001	15.831	0.023	0.023	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.013	-0.005	17.821	0.029	0.029	0.000	0.000	0.000	0.000
89	A	91	PHE	0	-0.100	-0.057	19.059	0.042	0.042	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.896	-0.936	20.792	0.215	0.215	0.000	0.000	0.000	0.000
91	A	93	PRO	0	-0.023	0.007	15.266	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	94	PRO	0	0.027	0.019	14.100	0.084	0.084	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.019	-0.018	11.445	0.023	0.023	0.000	0.000	0.000	0.000
94	A	96	TRP	0	-0.110	-0.060	8.858	0.160	0.160	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.013	0.002	9.573	-0.303	-0.303	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)