FMO DATABASE

FMODB ID: GNQ81

Calculation Name: 4NJC-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NJC

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	61
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-348173.925113
FMO2-HF: Nuclear repulsion	322543.432471
FMO2-HF: Total energy	-25630.492642
FMO2-MP2: Total energy	-25705.065188

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:5:ACE )

Summations of interaction energy for fragment #1(A:5:ACE )

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.
0.637	1.891	-0.006	-0.484	-0.764	-0.001

Interaction energy analysis for fragmet #1(A:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.004

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	7	HIS	0	0.026	0.042	3.811	0.396	1.524	-0.006	-0.474	-0.648	-0.001
4	A	8	MET	0	-0.012	-0.004	5.768	-0.014	-0.014	0.000	0.000	0.000	0.000
5	A	9	ILE	0	0.007	0.013	9.332	0.139	0.139	0.000	0.000	0.000	0.000
6	A	10	PHE	0	0.007	-0.004	10.650	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	11	LYS	1	0.911	0.963	15.458	0.164	0.164	0.000	0.000	0.000	0.000
8	A	12	VAL	0	-0.008	-0.012	18.580	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	13	PHE	0	0.000	-0.014	20.918	0.014	0.014	0.000	0.000	0.000	0.000
10	A	14	TYR	0	0.007	-0.003	24.239	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	15	GLN	0	0.020	0.010	26.129	0.003	0.003	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.934	-0.974	29.181	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	17	ASP	-1	-0.856	-0.932	30.465	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	18	ALA	0	-0.105	-0.040	31.489	0.002	0.002	0.000	0.000	0.000	0.000
15	A	19	ASP	-1	-0.888	-0.944	33.245	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.963	-0.986	34.930	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	21	ALA	0	-0.012	-0.024	38.078	0.002	0.002	0.000	0.000	0.000	0.000
18	A	22	PRO	0	-0.054	-0.010	39.750	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	23	VAL	0	-0.015	0.005	38.534	0.000	0.000	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.902	0.959	38.456	0.026	0.026	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.809	-0.914	33.714	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.833	0.912	33.816	0.040	0.040	0.000	0.000	0.000	0.000
23	A	27	THR	0	0.033	0.016	28.720	0.003	0.003	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.816	0.921	28.089	0.035	0.035	0.000	0.000	0.000	0.000
25	A	29	THR	0	-0.029	-0.017	24.031	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	30	MET	0	-0.011	0.000	20.543	0.011	0.011	0.000	0.000	0.000	0.000
27	A	31	TYR	0	0.008	0.008	18.192	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.013	-0.002	14.766	0.023	0.023	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.872	-0.937	8.482	-0.096	-0.096	0.000	0.000	0.000	0.000
30	A	34	ALA	0	-0.017	-0.020	10.297	0.083	0.083	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.886	-0.949	4.686	0.365	0.491	0.000	-0.010	-0.116	0.000
32	A	36	SER	0	-0.034	-0.026	7.388	-0.194	-0.194	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.848	-0.927	10.141	-0.122	-0.122	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.955	0.967	12.989	0.044	0.044	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.784	-0.894	10.330	0.089	0.089	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.022	0.017	12.556	0.035	0.035	0.000	0.000	0.000	0.000
37	A	41	ARG	1	0.940	0.957	15.045	0.115	0.115	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.903	0.966	12.342	-0.086	-0.086	0.000	0.000	0.000	0.000
39	A	43	LYS	1	0.832	0.918	11.455	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.048	-0.031	17.053	0.005	0.005	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.934	-0.942	20.070	0.021	0.021	0.000	0.000	0.000	0.000
42	A	46	GLY	0	-0.010	-0.009	22.094	0.009	0.009	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.895	0.948	21.183	0.016	0.016	0.000	0.000	0.000	0.000
44	A	48	PRO	0	0.044	0.045	25.762	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	49	ILE	0	-0.028	-0.025	23.151	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	50	ASN	0	0.050	0.027	26.789	0.001	0.001	0.000	0.000	0.000	0.000
47	A	51	ILE	0	-0.056	-0.037	20.303	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.908	-0.962	24.457	-0.065	-0.065	0.000	0.000	0.000	0.000
49	A	53	TYR	0	-0.042	-0.035	21.889	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.015	0.004	16.399	0.006	0.006	0.000	0.000	0.000	0.000
51	A	55	GLN	0	0.008	0.005	18.754	0.008	0.008	0.000	0.000	0.000	0.000
52	A	56	PRO	0	0.030	0.013	13.702	0.005	0.005	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.047	-0.017	14.656	0.042	0.042	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.853	-0.935	13.752	-0.448	-0.448	0.000	0.000	0.000	0.000
55	A	59	GLY	0	-0.056	-0.026	13.568	0.054	0.054	0.000	0.000	0.000	0.000
56	A	60	ALA	0	-0.038	-0.005	14.389	0.056	0.056	0.000	0.000	0.000	0.000
57	A	61	HIS	1	0.798	0.857	11.814	0.255	0.255	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.051	-0.019	14.057	0.024	0.024	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.965	-0.984	16.154	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	64	TYR	0	-0.073	-0.040	16.590	0.006	0.006	0.000	0.000	0.000	0.000
61	A	65	GLU	-2	-1.708	-1.819	11.213	-0.198	-0.198	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ACE )