FMO DATABASE

FMODB ID: 522JZ

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	OptAll
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	-115977.368893
FMO2-HF: Nuclear repulsion	102929.596753
FMO2-HF: Total energy	-13047.772139
FMO2-MP2: Total energy	-13087.184191

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.
-14.416	-12.173	9.083	-5.799	-5.526	-0.053

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 : -0.008 / q_NPA : -0.014

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	0.009	-0.008	3.598	-3.242	-1.054	0.003	-1.037	-1.154	0.004
4	P	659	GLU	-1	-0.866	-0.929	1.919	-12.450	-12.586	9.081	-4.726	-4.218	-0.057
5	P	660	LEU	0	-0.019	-0.005	4.484	0.529	0.720	-0.001	-0.036	-0.154	0.000
6	P	661	LEU	0	0.048	0.029	7.039	0.503	0.503	0.000	0.000	0.000	0.000
7	P	662	GLU	-1	-0.834	-0.898	7.829	0.309	0.309	0.000	0.000	0.000	0.000
8	P	663	LEU	0	-0.030	-0.006	7.751	0.154	0.154	0.000	0.000	0.000	0.000
9	P	664	ASP	-1	-0.878	-0.939	10.961	-0.824	-0.824	0.000	0.000	0.000	0.000
10	P	665	LYS	1	0.762	0.865	11.138	0.081	0.081	0.000	0.000	0.000	0.000
11	P	666	TRP	0	-0.022	-0.009	13.670	0.049	0.049	0.000	0.000	0.000	0.000
12	P	667	ALA	0	-0.003	-0.016	14.976	0.051	0.051	0.000	0.000	0.000	0.000
13	P	668	SER	0	-0.041	-0.041	16.833	0.047	0.047	0.000	0.000	0.000	0.000
14	P	669	LEU	0	-0.075	-0.022	18.166	0.045	0.045	0.000	0.000	0.000	0.000
15	P	670	TRP	0	-0.060	-0.012	19.054	0.042	0.042	0.000	0.000	0.000	0.000
16	P	671	ASN	0	-0.004	-0.016	22.719	-0.021	-0.021	0.000	0.000	0.000	0.000
17	P	672	TRP	0	0.066	0.027	19.660	-0.012	-0.012	0.000	0.000	0.000	0.000
18	P	673	PHE	0	0.012	0.013	24.068	-0.012	-0.012	0.000	0.000	0.000	0.000
19	P	674	ASP	-1	-0.821	-0.887	27.366	-0.169	-0.169	0.000	0.000	0.000	0.000
20	P	675	ILE	0	-0.006	-0.001	21.293	-0.002	-0.002	0.000	0.000	0.000	0.000
21	P	676	THR	0	-0.024	-0.029	24.043	-0.004	-0.004	0.000	0.000	0.000	0.000
22	P	677	ASN	0	-0.047	-0.027	25.780	0.004	0.004	0.000	0.000	0.000	0.000
23	P	678	TRP	0	0.011	0.000	26.748	0.005	0.005	0.000	0.000	0.000	0.000
24	P	679	LEU	0	0.011	0.007	21.348	0.001	0.001	0.000	0.000	0.000	0.000
25	P	680	TRP	0	-0.007	-0.007	25.766	0.005	0.005	0.000	0.000	0.000	0.000
26	P	681	TYR	0	-0.022	-0.016	28.852	0.010	0.010	0.000	0.000	0.000	0.000
27	P	682	ILE	0	-0.015	-0.011	25.517	0.008	0.008	0.000	0.000	0.000	0.000
28	P	683	ARG	1	0.918	0.974	26.376	0.282	0.282	0.000	0.000	0.000	0.000
29	P	684	ARG	1	0.870	0.954	28.782	0.195	0.195	0.000	0.000	0.000	0.000

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