FMO DATABASE

FMODB ID: LNY49

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

Total energy (hartree)

FMO2-HF: Electronic energy	-734376.514596
FMO2-HF: Nuclear repulsion	696826.268866
FMO2-HF: Total energy	-37550.24573
FMO2-MP2: Total energy	-37663.167213

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.
49.794	-27.329	-3.193	84.747	-4.431	0.051

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 : -0.022 / q_NPA : 0.088

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	5	VAL	0	-0.061	-0.045	2.509	53.932	-23.191	-3.193	84.747	-4.431	0.051
4	A	6	THR	0	-0.004	-0.004	5.777	-1.500	-1.500	0.000	0.000	0.000	0.000
5	A	7	THR	0	-0.001	-0.019	7.806	-0.667	-0.667	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.029	0.013	11.224	0.063	0.063	0.000	0.000	0.000	0.000
7	A	9	LEU	0	0.034	0.016	13.147	-0.073	-0.073	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.022	0.016	11.621	-0.160	-0.160	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.008	0.012	7.750	-0.110	-0.110	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.052	-0.034	11.762	-0.282	-0.282	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.064	-0.045	15.147	-0.139	-0.139	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.016	0.019	12.387	-0.077	-0.077	0.000	0.000	0.000	0.000
13	A	15	HIS	1	0.836	0.921	9.075	-0.874	-0.874	0.000	0.000	0.000	0.000
14	A	16	TRP	0	0.023	-0.007	14.406	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.889	0.923	18.031	-0.291	-0.291	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.751	-0.850	16.115	0.194	0.194	0.000	0.000	0.000	0.000
17	A	19	VAL	0	0.006	0.006	17.090	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.830	-0.888	19.371	0.268	0.268	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.891	0.941	17.942	-0.197	-0.197	0.000	0.000	0.000	0.000
20	A	22	ILE	0	-0.009	-0.005	17.675	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.019	-0.001	22.226	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	24	HIS	0	-0.048	-0.040	25.036	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.044	-0.009	25.034	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.051	-0.015	25.600	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	27	SER	0	-0.045	-0.020	28.416	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.072	-0.027	27.745	0.000	0.000	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.837	-0.915	28.040	0.231	0.231	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.033	-0.014	23.688	0.005	0.005	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.988	0.988	26.184	-0.212	-0.212	0.000	0.000	0.000	0.000
30	A	32	LYS	1	1.014	1.017	19.800	-0.561	-0.561	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.987	0.979	23.893	-0.267	-0.267	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.885	0.962	26.072	-0.259	-0.259	0.000	0.000	0.000	0.000
33	A	35	TRP	0	0.054	0.028	18.906	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.020	0.013	20.547	0.015	0.015	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.035	-0.007	22.757	0.004	0.004	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.007	-0.017	25.900	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	39	CYS	0	-0.035	0.030	20.098	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.028	-0.029	21.203	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.038	-0.022	22.728	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.934	-0.966	26.453	0.245	0.245	0.000	0.000	0.000	0.000
41	A	43	TRP	0	-0.024	-0.017	23.082	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	44	PRO	0	-0.040	-0.010	23.401	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.040	-0.025	25.874	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	46	PHE	0	-0.019	-0.021	28.711	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	47	ASN	0	-0.067	-0.032	28.222	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	48	VAL	0	0.017	0.010	26.466	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.008	0.004	23.915	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	50	TRP	0	0.023	0.001	20.081	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.005	-0.006	17.486	0.008	0.008	0.000	0.000	0.000	0.000
50	A	52	ARG	1	1.006	1.003	19.024	-0.544	-0.544	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.829	-0.911	14.964	1.247	1.247	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.030	0.008	15.649	0.130	0.130	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.050	-0.033	15.270	0.024	0.024	0.000	0.000	0.000	0.000
54	A	56	PHE	0	0.061	0.025	11.575	0.023	0.023	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.011	0.000	16.085	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	58	ARG	1	1.034	1.010	17.904	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.841	-0.904	21.163	0.020	0.020	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.011	-0.015	19.005	0.017	0.017	0.000	0.000	0.000	0.000
59	A	61	ILE	0	-0.013	-0.006	19.324	0.019	0.019	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.020	-0.018	23.167	0.001	0.001	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.001	0.002	25.769	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.003	0.002	24.700	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.841	0.915	27.226	-0.107	-0.107	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.003	-0.002	29.030	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.831	0.917	30.892	-0.161	-0.161	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.014	-0.011	29.426	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.013	-0.020	30.902	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.050	-0.006	34.798	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	71	PRO	0	0.016	0.006	37.230	0.005	0.005	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.043	0.043	40.845	0.004	0.004	0.000	0.000	0.000	0.000
71	A	73	PRO	0	-0.036	-0.042	42.087	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	74	HIS	1	0.905	0.928	38.737	-0.091	-0.091	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.093	0.083	35.922	0.005	0.005	0.000	0.000	0.000	0.000
74	A	76	HIS	0	-0.017	-0.003	33.141	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.093	0.032	34.008	0.009	0.009	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.851	-0.940	33.714	0.213	0.213	0.000	0.000	0.000	0.000
77	A	79	GLN	0	0.040	0.017	29.986	0.014	0.014	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.007	0.010	29.630	0.012	0.012	0.000	0.000	0.000	0.000
79	A	81	PRO	0	0.034	0.015	29.292	0.003	0.003	0.000	0.000	0.000	0.000
80	A	82	TYR	0	0.009	0.010	25.588	0.017	0.017	0.000	0.000	0.000	0.000
81	A	83	ILE	0	0.032	0.024	24.299	0.015	0.015	0.000	0.000	0.000	0.000
82	A	84	VAL	0	0.020	0.018	25.439	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.016	-0.018	21.810	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	86	TRP	0	-0.010	-0.017	16.743	0.021	0.021	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.808	-0.884	20.885	0.095	0.095	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.000	-0.002	22.410	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.034	-0.023	15.619	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.000	-0.009	17.679	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	91	PHE	0	-0.104	-0.039	18.912	-0.045	-0.045	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.945	-0.977	20.298	0.033	0.033	0.000	0.000	0.000	0.000
91	A	93	PRO	0	-0.023	0.026	14.782	0.026	0.026	0.000	0.000	0.000	0.000
92	A	94	PRO	0	0.009	0.007	13.906	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.016	-0.024	11.075	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	96	TRP	0	-0.094	-0.056	8.695	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.020	-0.003	9.113	0.118	0.118	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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