FMO DATABASE

FMODB ID: 7G19K

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	OptHSide
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	-85676.350315
FMO2-HF: Nuclear repulsion	74864.862707
FMO2-HF: Total energy	-10811.487608
FMO2-MP2: Total energy	-10843.03033

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.
-14.278	-6.471	4.494	-5.101	-7.197	-0.04

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 : 0.039 / 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

Sort

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	B	658	ASP	-1	-0.857	-0.929	3.092	-1.730	0.161	0.011	-0.748	-1.153	0.002
4	B	659	ASP	-1	-0.902	-0.937	2.363	-13.069	-8.389	3.240	-3.969	-3.950	-0.041
5	B	660	LEU	0	-0.074	-0.019	2.530	-0.021	1.215	1.243	-0.384	-2.094	-0.001
6	B	661	PHE	0	-0.035	-0.018	5.246	0.709	0.709	0.000	0.000	0.000	0.000
7	B	662	ARG	1	0.917	0.977	8.299	0.452	0.452	0.000	0.000	0.000	0.000
8	B	663	LYS	1	0.926	0.968	7.818	-0.621	-0.621	0.000	0.000	0.000	0.000
9	B	664	THR	0	-0.058	-0.020	11.453	-0.042	-0.042	0.000	0.000	0.000	0.000
10	B	665	LYS	1	1.000	0.985	14.234	0.215	0.215	0.000	0.000	0.000	0.000
11	B	666	GLY	0	-0.008	0.002	16.331	0.031	0.031	0.000	0.000	0.000	0.000
12	B	667	THR	0	0.021	0.022	17.822	0.014	0.014	0.000	0.000	0.000	0.000
13	B	668	PRO	0	0.046	-0.003	18.093	-0.018	-0.018	0.000	0.000	0.000	0.000
14	B	669	CYS	0	-0.074	-0.025	13.368	-0.017	-0.017	0.000	0.000	0.000	0.000
15	B	670	ILE	0	0.021	0.019	14.323	0.073	0.073	0.000	0.000	0.000	0.000
16	B	671	TYR	0	-0.001	-0.042	6.523	0.233	0.233	0.000	0.000	0.000	0.000
17	B	672	TRP	0	0.000	-0.013	12.348	0.000	0.000	0.000	0.000	0.000	0.000
18	B	673	LEU	0	0.015	-0.011	10.074	-0.110	-0.110	0.000	0.000	0.000	0.000
19	B	674	PRO	0	-0.050	0.000	13.432	0.059	0.059	0.000	0.000	0.000	0.000
20	B	675	LEU	0	0.053	0.022	15.125	-0.037	-0.037	0.000	0.000	0.000	0.000
21	B	676	THR	0	0.039	0.014	13.253	-0.017	-0.017	0.000	0.000	0.000	0.000
22	B	677	PRO	0	0.007	-0.006	15.359	0.038	0.038	0.000	0.000	0.000	0.000
23	B	678	GLU	-1	-0.897	-0.950	16.013	-0.332	-0.332	0.000	0.000	0.000	0.000
24	B	679	ALA	0	0.039	0.010	18.122	0.031	0.031	0.000	0.000	0.000	0.000
25	B	680	ILE	0	-0.089	-0.041	19.802	0.027	0.027	0.000	0.000	0.000	0.000
26	B	681	ALA	0	-0.039	-0.009	22.224	0.021	0.021	0.000	0.000	0.000	0.000
27	B	682	GLU	-1	-1.041	-1.003	21.022	-0.167	-0.167	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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