FMO DATABASE

FMODB ID: VQ921

Calculation Name: 4M78-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M78

Chain ID: G

ChEMBL ID:

UniProt ID: P38203

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	70
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-446036.263145
FMO2-HF: Nuclear repulsion	417499.891436
FMO2-HF: Total energy	-28536.371709
FMO2-MP2: Total energy	-28619.160356

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(G:1:MET)

Summations of interaction energy for fragment #1(G: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.
-6.877	-1.729	1.178	-1.756	-4.573	-0.002

Interaction energy analysis for fragmet #1(G:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.078 / q_NPA : 0.054

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	G	3	PRO	0	0.040	0.013	3.565	-2.285	-0.578	-0.001	-0.505	-1.201	0.005
4	G	4	LEU	0	0.029	0.032	5.918	0.035	0.035	0.000	0.000	0.000	0.000
5	G	5	TYR	0	-0.004	0.012	2.432	-2.630	-0.353	1.082	-0.909	-2.451	-0.006
6	G	6	LEU	0	0.008	0.003	2.762	-1.661	-0.599	0.098	-0.326	-0.835	-0.001
7	G	7	LEU	0	0.054	0.018	4.491	0.009	0.111	-0.001	-0.016	-0.086	0.000
8	G	8	THR	0	-0.066	-0.054	7.650	-0.001	-0.001	0.000	0.000	0.000	0.000
9	G	9	ASN	0	-0.031	-0.023	6.224	-0.207	-0.207	0.000	0.000	0.000	0.000
10	G	10	ALA	0	0.018	0.016	8.315	-0.048	-0.048	0.000	0.000	0.000	0.000
11	G	11	LYS	1	0.862	0.930	10.446	-0.010	-0.010	0.000	0.000	0.000	0.000
12	G	12	GLY	0	-0.016	-0.005	13.625	-0.013	-0.013	0.000	0.000	0.000	0.000
13	G	13	GLN	0	0.006	0.010	10.613	0.007	0.007	0.000	0.000	0.000	0.000
14	G	14	GLN	0	0.007	0.007	15.596	0.013	0.013	0.000	0.000	0.000	0.000
15	G	15	MET	0	-0.025	-0.004	12.314	-0.030	-0.030	0.000	0.000	0.000	0.000
16	G	16	GLN	0	-0.006	-0.016	16.638	0.024	0.024	0.000	0.000	0.000	0.000
17	G	17	ILE	0	0.010	0.007	16.334	-0.024	-0.024	0.000	0.000	0.000	0.000
18	G	18	GLU	-1	-0.758	-0.853	18.339	-0.072	-0.072	0.000	0.000	0.000	0.000
19	G	19	LEU	0	0.034	0.021	19.619	-0.005	-0.005	0.000	0.000	0.000	0.000
20	G	20	LYS	1	0.835	0.896	19.706	0.018	0.018	0.000	0.000	0.000	0.000
21	G	21	ASN	0	-0.027	-0.026	23.684	-0.003	-0.003	0.000	0.000	0.000	0.000
22	G	22	GLY	0	-0.027	-0.014	24.933	0.001	0.001	0.000	0.000	0.000	0.000
23	G	23	GLU	-1	-0.875	-0.896	25.774	-0.029	-0.029	0.000	0.000	0.000	0.000
24	G	24	ILE	0	-0.038	-0.022	22.353	-0.009	-0.009	0.000	0.000	0.000	0.000
25	G	25	ILE	0	0.035	0.026	21.366	0.005	0.005	0.000	0.000	0.000	0.000
26	G	26	GLN	0	-0.018	-0.020	20.745	-0.012	-0.012	0.000	0.000	0.000	0.000
27	G	27	GLY	0	0.053	0.032	20.383	0.013	0.013	0.000	0.000	0.000	0.000
28	G	28	ILE	0	-0.049	-0.016	18.567	-0.017	-0.017	0.000	0.000	0.000	0.000
29	G	29	LEU	0	0.012	0.002	12.421	0.016	0.016	0.000	0.000	0.000	0.000
30	G	30	THR	0	-0.009	-0.019	16.481	-0.001	-0.001	0.000	0.000	0.000	0.000
31	G	31	ASN	0	0.012	0.002	15.803	0.014	0.014	0.000	0.000	0.000	0.000
32	G	32	VAL	0	-0.013	-0.003	11.081	-0.013	-0.013	0.000	0.000	0.000	0.000
33	G	33	ASP	-1	-0.775	-0.868	14.342	0.130	0.130	0.000	0.000	0.000	0.000
34	G	34	ASN	0	0.021	-0.014	13.074	0.062	0.062	0.000	0.000	0.000	0.000
35	G	35	TRP	0	-0.071	-0.021	13.975	0.044	0.044	0.000	0.000	0.000	0.000
36	G	36	MET	0	-0.023	-0.022	9.427	-0.067	-0.067	0.000	0.000	0.000	0.000
37	G	37	ASN	0	-0.061	-0.034	14.134	-0.054	-0.054	0.000	0.000	0.000	0.000
38	G	38	LEU	0	-0.019	-0.010	13.873	0.011	0.011	0.000	0.000	0.000	0.000
39	G	39	THR	0	-0.031	-0.026	17.344	0.007	0.007	0.000	0.000	0.000	0.000
40	G	40	LEU	0	0.005	0.015	17.291	-0.011	-0.011	0.000	0.000	0.000	0.000
41	G	41	SER	0	0.080	0.037	20.461	0.007	0.007	0.000	0.000	0.000	0.000
42	G	42	ASN	0	-0.070	-0.046	22.790	-0.006	-0.006	0.000	0.000	0.000	0.000
43	G	43	VAL	0	-0.002	0.022	23.673	-0.005	-0.005	0.000	0.000	0.000	0.000
44	G	44	THR	0	-0.005	-0.009	25.086	0.007	0.007	0.000	0.000	0.000	0.000
45	G	45	GLU	-1	-0.925	-0.958	25.392	-0.035	-0.035	0.000	0.000	0.000	0.000
46	G	46	TYR	0	-0.006	-0.009	25.305	0.006	0.006	0.000	0.000	0.000	0.000
47	G	47	SER	0	0.003	-0.004	27.765	-0.001	-0.001	0.000	0.000	0.000	0.000
48	G	64	VAL	0	-0.007	-0.005	31.065	0.000	0.000	0.000	0.000	0.000	0.000
49	G	65	LYS	1	0.887	0.929	29.389	0.038	0.038	0.000	0.000	0.000	0.000
50	G	66	LEU	0	0.021	0.017	27.943	0.004	0.004	0.000	0.000	0.000	0.000
51	G	67	ASN	0	0.003	0.000	27.952	-0.004	-0.004	0.000	0.000	0.000	0.000
52	G	68	GLU	-1	-0.844	-0.921	22.579	-0.032	-0.032	0.000	0.000	0.000	0.000
53	G	69	ILE	0	-0.020	0.016	22.785	0.004	0.004	0.000	0.000	0.000	0.000
54	G	70	TYR	0	0.031	0.012	20.704	0.000	0.000	0.000	0.000	0.000	0.000
55	G	71	ILE	0	0.013	0.010	18.830	0.000	0.000	0.000	0.000	0.000	0.000
56	G	72	ARG	1	0.943	0.967	19.895	-0.026	-0.026	0.000	0.000	0.000	0.000
57	G	73	GLY	0	0.113	0.043	17.099	-0.013	-0.013	0.000	0.000	0.000	0.000
58	G	74	THR	0	-0.055	-0.041	17.827	-0.015	-0.015	0.000	0.000	0.000	0.000
59	G	75	PHE	0	0.003	-0.002	20.335	-0.003	-0.003	0.000	0.000	0.000	0.000
60	G	76	ILE	0	0.032	0.035	15.903	-0.010	-0.010	0.000	0.000	0.000	0.000
61	G	77	LYS	1	0.754	0.874	19.031	0.073	0.073	0.000	0.000	0.000	0.000
62	G	78	PHE	0	-0.024	-0.026	14.503	-0.011	-0.011	0.000	0.000	0.000	0.000
63	G	79	ILE	0	0.024	0.007	12.421	0.031	0.031	0.000	0.000	0.000	0.000
64	G	80	LYS	1	0.830	0.931	13.015	0.057	0.057	0.000	0.000	0.000	0.000
65	G	81	LEU	0	0.025	-0.002	8.555	0.022	0.022	0.000	0.000	0.000	0.000
66	G	82	GLN	0	0.037	0.016	12.619	0.050	0.050	0.000	0.000	0.000	0.000
67	G	83	ASP	-1	-0.860	-0.928	11.837	-0.195	-0.195	0.000	0.000	0.000	0.000
68	G	84	ASN	0	-0.098	-0.053	12.001	0.014	0.014	0.000	0.000	0.000	0.000
69	G	85	ILE	0	-0.021	-0.002	7.837	0.001	0.001	0.000	0.000	0.000	0.000
70	G	86	ILE	0	-0.026	-0.003	6.651	-0.042	-0.042	0.000	0.000	0.000	0.000

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