FMO DATABASE

FMODB ID: 2J25R

Calculation Name: 3H00-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H00

Chain ID: A

ChEMBL ID:

UniProt ID: Q70626

Base Structure: X-ray

Registration Date: 2023-06-21

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	39
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-154685.915498
FMO2-HF: Nuclear repulsion	138111.341988
FMO2-HF: Total energy	-16574.57351
FMO2-MP2: Total energy	-16624.069281

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:1:ASN)

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

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.
-24.733	-26.664	23.076	-11.421	-9.724	0.029

Interaction energy analysis for fragmet #1(A:1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.024

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	3	TYR	0	0.115	0.065	2.739	-8.021	-1.624	2.793	-3.952	-5.237	-0.016
4	A	4	THR	0	-0.028	-0.037	1.617	-14.085	-22.665	20.284	-7.431	-4.273	0.045
5	A	5	SER	0	0.008	0.004	4.496	-1.798	-1.546	-0.001	-0.038	-0.214	0.000
6	A	6	LEU	0	-0.011	0.009	6.739	-0.770	-0.770	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.016	-0.002	7.586	-0.379	-0.379	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.033	-0.010	6.819	-0.764	-0.764	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.010	0.012	10.111	-0.411	-0.411	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.005	-0.004	12.206	-0.204	-0.204	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.045	-0.005	11.139	-0.162	-0.162	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.944	-0.977	13.958	1.071	1.071	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.948	-0.980	15.950	0.607	0.607	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.064	-0.046	17.411	-0.140	-0.140	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.002	0.006	17.219	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.042	0.019	19.734	-0.067	-0.067	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.002	-0.015	22.022	-0.063	-0.063	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.025	0.031	23.146	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.942	-0.972	24.695	0.422	0.422	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.843	0.917	25.739	-0.452	-0.452	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.032	-0.016	27.455	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.860	-0.918	29.132	0.322	0.322	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.010	-0.004	30.684	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.970	-0.992	32.470	0.249	0.249	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.025	-0.024	32.106	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.000	0.002	33.361	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.858	-0.922	36.704	0.205	0.205	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.046	-0.036	37.502	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.926	-0.959	39.316	0.170	0.170	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.884	0.955	40.950	-0.203	-0.203	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.026	-0.034	42.872	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.011	0.012	44.188	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.009	0.006	44.197	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.047	-0.023	46.775	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.070	-0.017	48.682	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.022	-0.038	47.981	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.042	-0.016	46.453	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.043	-0.013	52.803	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.041	0.007	54.324	-0.008	-0.008	0.000	0.000	0.000	0.000

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