FMO DATABASE

FMODB ID: K99G3

Calculation Name: 4G6F-P-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G6F

Chain ID: P

ChEMBL ID:

UniProt ID:

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	29
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-115994.918456
FMO2-HF: Nuclear repulsion	102947.314025
FMO2-HF: Total energy	-13047.604431
FMO2-MP2: Total energy	-13087.037732

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(P:656:ASN)

Summations of interaction energy for fragment #1(P:656: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.
-0.734	3.561	1.607	-2.084	-3.817	0.001

Interaction energy analysis for fragmet #1(P:656:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.000

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	P	658	GLN	0	0.008	-0.010	3.189	-2.779	-0.212	0.055	-1.085	-1.537	0.004
4	P	659	GLU	-1	-0.923	-0.959	2.192	0.764	2.205	1.552	-0.945	-2.048	-0.003
5	P	660	LEU	0	-0.021	-0.008	4.198	0.621	0.908	0.000	-0.054	-0.232	0.000
6	P	661	LEU	0	0.021	0.020	6.631	0.435	0.435	0.000	0.000	0.000	0.000
7	P	662	GLU	-1	-0.934	-0.978	7.613	0.158	0.158	0.000	0.000	0.000	0.000
8	P	663	LEU	0	-0.021	-0.007	7.196	0.155	0.155	0.000	0.000	0.000	0.000
9	P	664	ASP	-1	-0.892	-0.948	10.512	-0.386	-0.386	0.000	0.000	0.000	0.000
10	P	665	LYS	1	0.866	0.931	11.853	0.138	0.138	0.000	0.000	0.000	0.000
11	P	666	TRP	0	0.006	0.015	13.537	0.043	0.043	0.000	0.000	0.000	0.000
12	P	667	ALA	0	0.014	-0.002	14.940	0.026	0.026	0.000	0.000	0.000	0.000
13	P	668	SER	0	-0.054	-0.038	16.620	0.014	0.014	0.000	0.000	0.000	0.000
14	P	669	LEU	0	-0.066	-0.020	18.282	0.011	0.011	0.000	0.000	0.000	0.000
15	P	670	TRP	0	-0.065	-0.011	19.383	0.017	0.017	0.000	0.000	0.000	0.000
16	P	671	ASN	0	0.044	0.020	22.578	-0.016	-0.016	0.000	0.000	0.000	0.000
17	P	672	TRP	0	0.070	0.028	19.225	0.004	0.004	0.000	0.000	0.000	0.000
18	P	673	PHE	0	0.010	-0.009	23.966	0.000	0.000	0.000	0.000	0.000	0.000
19	P	674	ASP	-1	-0.886	-0.934	27.351	-0.017	-0.017	0.000	0.000	0.000	0.000
20	P	675	ILE	0	-0.007	-0.006	21.322	0.006	0.006	0.000	0.000	0.000	0.000
21	P	676	THR	0	-0.054	-0.028	23.678	0.006	0.006	0.000	0.000	0.000	0.000
22	P	677	ASN	0	0.014	0.006	25.632	0.002	0.002	0.000	0.000	0.000	0.000
23	P	678	TRP	0	-0.012	-0.011	26.650	0.006	0.006	0.000	0.000	0.000	0.000
24	P	679	LEU	0	0.003	0.001	21.402	0.006	0.006	0.000	0.000	0.000	0.000
25	P	680	TRP	0	0.001	-0.003	25.712	0.005	0.005	0.000	0.000	0.000	0.000
26	P	681	TYR	0	-0.017	-0.011	28.733	0.001	0.001	0.000	0.000	0.000	0.000
27	P	682	ILE	0	-0.023	-0.013	25.279	0.004	0.004	0.000	0.000	0.000	0.000
28	P	683	ARG	1	0.912	0.976	27.166	0.028	0.028	0.000	0.000	0.000	0.000
29	P	684	ARG	1	0.885	0.959	28.820	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(P:656:ASN)