FMO DATABASE

FMODB ID: 49QGN

Calculation Name: 5NE4-4-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NE4

Chain ID: 4

ChEMBL ID:

UniProt ID: Q7TD07

Base Structure: X-ray

Registration Date: 2023-06-22

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	46
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-140257.702683
FMO2-HF: Nuclear repulsion	122275.319557
FMO2-HF: Total energy	-17982.383127
FMO2-MP2: Total energy	-18033.571354

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(4:15:SER)

Summations of interaction energy for fragment #1(4:15:SER)

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.
-1.927	0.212	0.183	-0.943	-1.379	0.002

Interaction energy analysis for fragmet #1(4:15:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.015

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	4	17	ASN	0	-0.023	-0.013	3.810	-3.181	-1.692	-0.016	-0.706	-0.768	0.002
4	4	18	THR	0	-0.033	-0.028	2.566	1.148	1.731	0.200	-0.227	-0.556	0.000
5	4	19	GLY	0	0.042	0.018	4.470	-1.132	-1.065	-0.001	-0.010	-0.055	0.000
6	4	20	SER	0	-0.028	-0.002	6.811	0.237	0.237	0.000	0.000	0.000	0.000
7	4	21	ILE	0	0.036	0.014	7.973	-0.217	-0.217	0.000	0.000	0.000	0.000
8	4	22	ILE	0	-0.061	-0.012	10.525	0.045	0.045	0.000	0.000	0.000	0.000
9	4	23	ASN	0	0.007	-0.009	10.183	-0.076	-0.076	0.000	0.000	0.000	0.000
10	4	24	ASN	0	0.012	-0.002	9.273	0.057	0.057	0.000	0.000	0.000	0.000
11	4	25	TYR	0	-0.007	0.001	11.116	0.017	0.017	0.000	0.000	0.000	0.000
12	4	26	TYR	0	-0.009	0.008	13.556	0.025	0.025	0.000	0.000	0.000	0.000
13	4	27	MET	0	0.035	0.005	12.885	-0.022	-0.022	0.000	0.000	0.000	0.000
14	4	28	GLN	0	0.074	0.026	8.286	-0.032	-0.032	0.000	0.000	0.000	0.000
15	4	29	GLN	0	-0.020	-0.020	11.737	0.109	0.109	0.000	0.000	0.000	0.000
16	4	30	TYR	0	-0.049	-0.018	14.262	0.019	0.019	0.000	0.000	0.000	0.000
17	4	31	GLN	0	-0.020	0.005	9.238	-0.082	-0.082	0.000	0.000	0.000	0.000
18	4	32	ASN	0	-0.039	-0.026	7.020	-0.035	-0.035	0.000	0.000	0.000	0.000
19	4	33	SER	0	0.033	0.029	10.476	-0.095	-0.095	0.000	0.000	0.000	0.000
20	4	34	MET	0	-0.030	-0.023	10.986	0.087	0.087	0.000	0.000	0.000	0.000
21	4	35	ASP	-1	-0.897	-0.933	9.967	1.176	1.176	0.000	0.000	0.000	0.000
22	4	36	THR	0	-0.056	-0.032	13.297	-0.115	-0.115	0.000	0.000	0.000	0.000
23	4	37	GLN	0	0.001	-0.004	14.111	0.091	0.091	0.000	0.000	0.000	0.000
24	4	38	LEU	0	0.016	0.008	17.856	-0.031	-0.031	0.000	0.000	0.000	0.000
25	4	39	GLY	0	-0.022	-0.007	20.974	-0.010	-0.010	0.000	0.000	0.000	0.000
26	4	65	ASP	-1	-0.928	-0.968	10.479	0.180	0.180	0.000	0.000	0.000	0.000
27	4	66	ASP	-1	-0.899	-0.971	11.960	0.352	0.352	0.000	0.000	0.000	0.000
28	4	67	TRP	0	-0.029	-0.023	14.278	-0.067	-0.067	0.000	0.000	0.000	0.000
29	4	68	PHE	0	0.067	0.011	16.208	-0.038	-0.038	0.000	0.000	0.000	0.000
30	4	69	SER	0	0.033	0.055	14.084	-0.047	-0.047	0.000	0.000	0.000	0.000
31	4	70	LYS	1	0.957	0.973	16.209	-0.199	-0.199	0.000	0.000	0.000	0.000
32	4	71	LEU	0	-0.028	-0.004	19.089	-0.021	-0.021	0.000	0.000	0.000	0.000
33	4	72	ALA	0	0.006	0.000	18.884	-0.016	-0.016	0.000	0.000	0.000	0.000
34	4	73	SER	0	-0.034	-0.026	18.529	-0.028	-0.028	0.000	0.000	0.000	0.000
35	4	74	SER	0	-0.114	-0.045	21.202	-0.010	-0.010	0.000	0.000	0.000	0.000
36	4	75	ALA	0	0.009	0.015	24.146	0.001	0.001	0.000	0.000	0.000	0.000
37	4	76	PHE	0	-0.017	-0.010	26.136	-0.010	-0.010	0.000	0.000	0.000	0.000
38	4	77	SER	0	-0.013	-0.014	27.598	0.000	0.000	0.000	0.000	0.000	0.000
39	4	78	GLY	0	0.012	0.009	30.139	-0.008	-0.008	0.000	0.000	0.000	0.000
40	4	79	LEU	0	-0.013	-0.009	33.748	0.002	0.002	0.000	0.000	0.000	0.000
41	4	80	PHE	0	0.006	-0.001	37.264	0.000	0.000	0.000	0.000	0.000	0.000
42	4	81	GLY	0	-0.006	0.003	38.919	0.001	0.001	0.000	0.000	0.000	0.000
43	4	82	ALA	0	-0.012	0.004	41.840	-0.002	-0.002	0.000	0.000	0.000	0.000
44	4	83	LEU	0	0.010	-0.001	40.281	0.001	0.001	0.000	0.000	0.000	0.000
45	4	84	LEU	0	-0.020	-0.005	43.923	-0.001	-0.001	0.000	0.000	0.000	0.000
46	4	85	ALA	0	0.012	0.008	44.293	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(4:15:SER)