FMO DATABASE

FMODB ID: 539ZZ

Calculation Name: 4A8X-B-Xray321

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	29
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-87818.872602
FMO2-HF: Nuclear repulsion	76836.523072
FMO2-HF: Total energy	-10982.34953
FMO2-MP2: Total energy	-11014.420617

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:655:ACE )

Summations of interaction energy for fragment #1(B:655:ACE )

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.
-0.41	0.797	-0.006	-0.447	-0.754	-0.001

Interaction energy analysis for fragmet #1(B:655:ACE )

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 : -0.015

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	657	LEU	0	0.004	-0.003	3.807	0.888	1.879	-0.006	-0.429	-0.556	-0.001
4	B	658	ASP	-1	-0.939	-0.985	4.296	0.803	1.019	0.000	-0.018	-0.198	0.000
5	B	659	ASP	-1	-0.908	-0.933	5.206	-1.919	-1.919	0.000	0.000	0.000	0.000
6	B	660	LEU	0	-0.095	-0.032	6.839	0.267	0.267	0.000	0.000	0.000	0.000
7	B	661	PHE	0	-0.040	-0.017	8.890	0.160	0.160	0.000	0.000	0.000	0.000
8	B	662	ARG	1	0.947	0.985	9.761	0.154	0.154	0.000	0.000	0.000	0.000
9	B	663	LYS	1	1.002	1.005	9.030	-0.465	-0.465	0.000	0.000	0.000	0.000
10	B	664	THR	0	-0.074	-0.029	12.231	0.010	0.010	0.000	0.000	0.000	0.000
11	B	665	LYS	1	0.995	0.985	14.431	-0.099	-0.099	0.000	0.000	0.000	0.000
12	B	666	GLY	0	-0.004	0.002	16.336	0.011	0.011	0.000	0.000	0.000	0.000
13	B	667	THR	0	0.008	0.011	17.407	0.000	0.000	0.000	0.000	0.000	0.000
14	B	668	PRO	0	0.073	0.015	17.907	-0.010	-0.010	0.000	0.000	0.000	0.000
15	B	669	CYS	0	-0.085	-0.029	13.632	0.003	0.003	0.000	0.000	0.000	0.000
16	B	670	ILE	0	0.032	0.030	14.882	0.001	0.001	0.000	0.000	0.000	0.000
17	B	671	TYR	0	0.022	-0.015	7.327	0.019	0.019	0.000	0.000	0.000	0.000
18	B	672	TRP	0	-0.019	-0.019	13.694	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	673	LEU	0	0.015	-0.012	13.824	-0.020	-0.020	0.000	0.000	0.000	0.000
20	B	674	PRO	0	-0.050	0.000	16.595	0.013	0.013	0.000	0.000	0.000	0.000
21	B	675	LEU	0	0.053	0.023	19.080	-0.020	-0.020	0.000	0.000	0.000	0.000
22	B	676	THR	0	0.038	0.014	18.393	0.005	0.005	0.000	0.000	0.000	0.000
23	B	677	PRO	0	0.001	-0.005	20.046	0.014	0.014	0.000	0.000	0.000	0.000
24	B	678	GLU	-1	-0.894	-0.949	22.028	-0.139	-0.139	0.000	0.000	0.000	0.000
25	B	679	ALA	0	0.044	0.009	23.595	0.012	0.012	0.000	0.000	0.000	0.000
26	B	680	ILE	0	-0.093	-0.041	23.833	0.011	0.011	0.000	0.000	0.000	0.000
27	B	681	ALA	0	-0.036	-0.016	27.029	0.009	0.009	0.000	0.000	0.000	0.000
28	B	682	GLU	-1	-1.005	-0.989	27.340	-0.109	-0.109	0.000	0.000	0.000	0.000
29	B	683	NME	0	-0.039	-0.008	30.058	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:655:ACE )