FMO DATABASE

FMODB ID: 5J43Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-445065.745964
FMO2-HF: Nuclear repulsion	416530.066421
FMO2-HF: Total energy	-28535.679542
FMO2-MP2: Total energy	-28618.464454

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.
-5.48	-3.728	2.328	0.775	-4.854	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 : 0.072 / q_NPA : 0.059

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	0.037	0.018	3.594	-1.609	-2.343	-0.071	2.241	-1.435	0.011
4	G	4	LEU	0	0.034	0.025	6.029	0.003	0.003	0.000	0.000	0.000	0.000
5	G	5	TYR	0	-0.003	-0.001	2.065	-2.069	-0.627	2.271	-1.156	-2.557	-0.007
6	G	6	LEU	0	0.015	-0.003	2.780	-1.635	-0.675	0.129	-0.302	-0.787	-0.002
7	G	7	LEU	0	0.022	0.016	4.706	-0.005	0.079	-0.001	-0.008	-0.075	0.000
8	G	8	THR	0	-0.036	-0.021	7.778	-0.056	-0.056	0.000	0.000	0.000	0.000
9	G	9	ASN	0	-0.076	-0.040	6.543	-0.150	-0.150	0.000	0.000	0.000	0.000
10	G	10	ALA	0	0.057	0.026	8.624	-0.038	-0.038	0.000	0.000	0.000	0.000
11	G	11	LYS	1	0.852	0.932	10.790	-0.095	-0.095	0.000	0.000	0.000	0.000
12	G	12	GLY	0	-0.030	-0.011	13.953	-0.004	-0.004	0.000	0.000	0.000	0.000
13	G	13	GLN	0	-0.009	0.009	10.302	-0.003	-0.003	0.000	0.000	0.000	0.000
14	G	14	GLN	0	-0.001	-0.007	15.435	-0.001	-0.001	0.000	0.000	0.000	0.000
15	G	15	MET	0	-0.020	-0.006	11.664	-0.008	-0.008	0.000	0.000	0.000	0.000
16	G	16	GLN	0	-0.006	-0.012	15.961	0.014	0.014	0.000	0.000	0.000	0.000
17	G	17	ILE	0	0.008	0.007	15.806	-0.019	-0.019	0.000	0.000	0.000	0.000
18	G	18	GLU	-1	-0.867	-0.921	18.012	0.000	0.000	0.000	0.000	0.000	0.000
19	G	19	LEU	0	0.017	0.010	19.503	0.000	0.000	0.000	0.000	0.000	0.000
20	G	20	LYS	1	0.888	0.933	20.342	-0.026	-0.026	0.000	0.000	0.000	0.000
21	G	21	ASN	0	-0.022	-0.009	23.772	-0.001	-0.001	0.000	0.000	0.000	0.000
22	G	22	GLY	0	-0.029	-0.011	24.746	0.000	0.000	0.000	0.000	0.000	0.000
23	G	23	GLU	-1	-0.899	-0.943	25.465	0.009	0.009	0.000	0.000	0.000	0.000
24	G	24	ILE	0	-0.036	-0.011	21.659	-0.003	-0.003	0.000	0.000	0.000	0.000
25	G	25	ILE	0	0.015	0.012	20.601	0.003	0.003	0.000	0.000	0.000	0.000
26	G	26	GLN	0	-0.047	-0.024	20.391	-0.006	-0.006	0.000	0.000	0.000	0.000
27	G	27	GLY	0	0.057	0.026	19.887	0.005	0.005	0.000	0.000	0.000	0.000
28	G	28	ILE	0	-0.037	-0.012	18.334	-0.007	-0.007	0.000	0.000	0.000	0.000
29	G	29	LEU	0	0.028	0.012	12.624	0.007	0.007	0.000	0.000	0.000	0.000
30	G	30	THR	0	-0.002	-0.005	16.907	0.003	0.003	0.000	0.000	0.000	0.000
31	G	31	ASN	0	0.024	-0.007	16.022	0.021	0.021	0.000	0.000	0.000	0.000
32	G	32	VAL	0	0.011	0.014	11.675	-0.010	-0.010	0.000	0.000	0.000	0.000
33	G	33	ASP	-1	-0.785	-0.880	14.539	0.142	0.142	0.000	0.000	0.000	0.000
34	G	34	ASN	0	0.017	-0.027	13.062	0.054	0.054	0.000	0.000	0.000	0.000
35	G	35	TRP	0	-0.101	-0.033	14.141	0.032	0.032	0.000	0.000	0.000	0.000
36	G	36	MET	0	-0.022	-0.019	10.119	-0.043	-0.043	0.000	0.000	0.000	0.000
37	G	37	ASN	0	-0.040	-0.016	14.549	-0.040	-0.040	0.000	0.000	0.000	0.000
38	G	38	LEU	0	-0.012	0.001	14.234	0.013	0.013	0.000	0.000	0.000	0.000
39	G	39	THR	0	0.015	0.009	17.820	-0.001	-0.001	0.000	0.000	0.000	0.000
40	G	40	LEU	0	-0.018	0.011	17.363	-0.002	-0.002	0.000	0.000	0.000	0.000
41	G	41	SER	0	0.083	0.035	20.781	0.001	0.001	0.000	0.000	0.000	0.000
42	G	42	ASN	0	-0.071	-0.046	22.671	-0.002	-0.002	0.000	0.000	0.000	0.000
43	G	43	VAL	0	0.009	0.017	23.093	-0.002	-0.002	0.000	0.000	0.000	0.000
44	G	44	THR	0	-0.044	-0.021	24.717	0.002	0.002	0.000	0.000	0.000	0.000
45	G	45	GLU	-1	-0.940	-0.975	25.095	0.008	0.008	0.000	0.000	0.000	0.000
46	G	46	TYR	0	-0.044	-0.019	25.550	0.001	0.001	0.000	0.000	0.000	0.000
47	G	47	SER	0	0.040	0.018	27.796	0.000	0.000	0.000	0.000	0.000	0.000
48	G	64	VAL	0	0.028	0.010	30.717	0.000	0.000	0.000	0.000	0.000	0.000
49	G	65	LYS	1	0.930	0.968	29.538	-0.008	-0.008	0.000	0.000	0.000	0.000
50	G	66	LEU	0	0.026	0.004	27.897	0.001	0.001	0.000	0.000	0.000	0.000
51	G	67	ASN	0	-0.013	-0.008	27.939	-0.001	-0.001	0.000	0.000	0.000	0.000
52	G	68	GLU	-1	-0.906	-0.976	23.787	0.022	0.022	0.000	0.000	0.000	0.000
53	G	69	ILE	0	-0.031	0.010	23.045	0.000	0.000	0.000	0.000	0.000	0.000
54	G	70	TYR	0	0.035	0.007	21.352	0.002	0.002	0.000	0.000	0.000	0.000
55	G	71	ILE	0	0.024	0.015	19.642	-0.002	-0.002	0.000	0.000	0.000	0.000
56	G	72	ARG	1	0.924	0.961	20.169	-0.045	-0.045	0.000	0.000	0.000	0.000
57	G	73	GLY	0	0.125	0.048	17.592	-0.009	-0.009	0.000	0.000	0.000	0.000
58	G	74	THR	0	-0.050	-0.029	18.258	-0.008	-0.008	0.000	0.000	0.000	0.000
59	G	75	PHE	0	0.002	-0.017	20.552	-0.006	-0.006	0.000	0.000	0.000	0.000
60	G	76	ILE	0	0.012	0.009	16.041	-0.008	-0.008	0.000	0.000	0.000	0.000
61	G	77	LYS	1	0.799	0.924	18.366	0.007	0.007	0.000	0.000	0.000	0.000
62	G	78	PHE	0	-0.019	-0.014	14.416	-0.009	-0.009	0.000	0.000	0.000	0.000
63	G	79	ILE	0	0.034	0.014	12.137	0.021	0.021	0.000	0.000	0.000	0.000
64	G	80	LYS	1	0.918	0.961	12.405	-0.024	-0.024	0.000	0.000	0.000	0.000
65	G	81	LEU	0	0.024	0.004	7.970	0.005	0.005	0.000	0.000	0.000	0.000
66	G	82	GLN	0	0.041	0.024	11.973	0.028	0.028	0.000	0.000	0.000	0.000
67	G	83	ASP	-1	-0.883	-0.938	11.514	0.018	0.018	0.000	0.000	0.000	0.000
68	G	84	ASN	0	-0.058	-0.024	12.203	0.041	0.041	0.000	0.000	0.000	0.000
69	G	85	ILE	0	-0.027	-0.009	7.289	-0.018	-0.018	0.000	0.000	0.000	0.000
70	G	86	ILE	0	-0.021	-0.007	6.131	0.030	0.030	0.000	0.000	0.000	0.000

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