FMO DATABASE

FMODB ID: M3Q5Z

Calculation Name: 4A8X-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4A8X

Chain ID: B

ChEMBL ID:

UniProt ID: Q15287

Base Structure: X-ray

Registration Date: 2023-06-20

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	27
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-85597.256082
FMO2-HF: Nuclear repulsion	74785.87488
FMO2-HF: Total energy	-10811.381202
FMO2-MP2: Total energy	-10842.904245

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(B:656:LEU)

Summations of interaction energy for fragment #1(B:656:LEU)

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.
-10.313	-3.233	1.07	-3.124	-5.026	-0.016

Interaction energy analysis for fragmet #1(B:656:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.019

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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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	B	658	ASP	-1	-0.935	-0.986	3.092	-2.071	-0.170	0.014	-0.772	-1.143	0.002
4	B	659	ASP	-1	-0.922	-0.940	2.853	-8.713	-4.788	0.476	-2.046	-2.355	-0.018
5	B	660	LEU	0	-0.094	-0.033	2.548	-0.046	1.208	0.580	-0.306	-1.528	0.000
6	B	661	PHE	0	-0.039	-0.016	5.608	0.652	0.652	0.000	0.000	0.000	0.000
7	B	662	ARG	1	0.946	0.985	8.311	0.434	0.434	0.000	0.000	0.000	0.000
8	B	663	LYS	1	1.000	1.005	8.880	-0.449	-0.449	0.000	0.000	0.000	0.000
9	B	664	THR	0	-0.071	-0.029	11.428	-0.037	-0.037	0.000	0.000	0.000	0.000
10	B	665	LYS	1	0.998	0.986	14.200	0.183	0.183	0.000	0.000	0.000	0.000
11	B	666	GLY	0	-0.004	0.001	16.300	0.029	0.029	0.000	0.000	0.000	0.000
12	B	667	THR	0	0.006	0.010	17.588	0.012	0.012	0.000	0.000	0.000	0.000
13	B	668	PRO	0	0.073	0.016	18.055	-0.016	-0.016	0.000	0.000	0.000	0.000
14	B	669	CYS	0	-0.084	-0.029	13.397	-0.011	-0.011	0.000	0.000	0.000	0.000
15	B	670	ILE	0	0.030	0.030	14.310	0.070	0.070	0.000	0.000	0.000	0.000
16	B	671	TYR	0	0.024	-0.014	6.731	0.111	0.111	0.000	0.000	0.000	0.000
17	B	672	TRP	0	-0.019	-0.020	12.454	0.002	0.002	0.000	0.000	0.000	0.000
18	B	673	LEU	0	0.013	-0.013	10.398	-0.099	-0.099	0.000	0.000	0.000	0.000
19	B	674	PRO	0	-0.047	0.002	13.621	0.053	0.053	0.000	0.000	0.000	0.000
20	B	675	LEU	0	0.052	0.023	15.208	-0.035	-0.035	0.000	0.000	0.000	0.000
21	B	676	THR	0	0.037	0.014	13.716	-0.014	-0.014	0.000	0.000	0.000	0.000
22	B	677	PRO	0	0.001	-0.006	15.638	0.036	0.036	0.000	0.000	0.000	0.000
23	B	678	GLU	-1	-0.895	-0.950	16.504	-0.306	-0.306	0.000	0.000	0.000	0.000
24	B	679	ALA	0	0.037	0.004	18.536	0.030	0.030	0.000	0.000	0.000	0.000
25	B	680	ILE	0	-0.105	-0.046	20.275	0.025	0.025	0.000	0.000	0.000	0.000
26	B	681	ALA	0	-0.043	-0.011	22.671	0.020	0.020	0.000	0.000	0.000	0.000
27	B	682	GLU	-1	-1.015	-0.990	21.333	-0.173	-0.173	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:656:LEU)