FMO DATABASE

FMODB ID: LN9V9

Calculation Name: 3E21-A-Xray372

Preferred Name: FAS-associated factor 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3E21

Chain ID: A

ChEMBL ID: CHEMBL3758063

UniProt ID: Q9UNN5

Base Structure: X-ray

Registration Date: 2023-09-23

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	40
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-174441.133522
FMO2-HF: Nuclear repulsion	158214.589339
FMO2-HF: Total energy	-16226.544183
FMO2-MP2: Total energy	-16271.786744

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(A:5:MET)

Summations of interaction energy for fragment #1(A:5:MET)

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.
-12.935	-16.793	19.696	-6.692	-9.145	0.022

Interaction energy analysis for fragmet #1(A:5:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.017

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	A	7	ARG	1	0.927	0.938	2.259	-16.967	-22.655	19.386	-6.264	-7.435	0.026
4	A	8	GLU	-1	-0.894	-0.947	4.148	0.455	0.636	0.002	-0.031	-0.151	0.000
5	A	9	MET	0	-0.030	-0.009	6.090	0.285	0.285	0.000	0.000	0.000	0.000
6	A	10	ILE	0	-0.018	-0.005	2.612	-0.428	0.281	0.252	-0.223	-0.738	-0.003
7	A	11	LEU	0	0.003	0.000	6.611	0.461	0.461	0.000	0.000	0.000	0.000
8	A	12	ALA	0	-0.006	0.002	9.042	0.094	0.094	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.895	-0.954	9.829	-1.252	-1.252	0.000	0.000	0.000	0.000
10	A	14	PHE	0	-0.009	-0.014	10.311	0.144	0.144	0.000	0.000	0.000	0.000
11	A	15	GLN	0	-0.058	-0.024	12.016	0.073	0.073	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.011	0.009	14.600	0.033	0.033	0.000	0.000	0.000	0.000
13	A	17	CYS	0	-0.093	-0.040	15.034	0.010	0.010	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.036	-0.044	15.651	0.057	0.057	0.000	0.000	0.000	0.000
15	A	19	GLY	0	0.000	0.015	18.147	0.032	0.032	0.000	0.000	0.000	0.000
16	A	20	ILE	0	-0.044	-0.008	16.613	0.034	0.034	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.883	-0.955	16.919	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	22	ASN	0	-0.082	-0.039	18.376	0.034	0.034	0.000	0.000	0.000	0.000
19	A	23	ILE	0	0.067	0.019	13.397	0.029	0.029	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.923	-0.949	14.083	0.632	0.632	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.917	-0.958	15.348	0.424	0.424	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.004	0.003	12.876	0.044	0.044	0.000	0.000	0.000	0.000
23	A	27	ILE	0	-0.004	-0.002	10.120	0.076	0.076	0.000	0.000	0.000	0.000
24	A	28	THR	0	-0.018	-0.009	10.940	0.255	0.255	0.000	0.000	0.000	0.000
25	A	29	LEU	0	-0.012	-0.012	13.089	0.071	0.071	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.019	0.020	7.415	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	31	GLU	-1	-0.917	-0.948	7.938	2.738	2.738	0.000	0.000	0.000	0.000
28	A	32	GLN	0	-0.069	-0.038	9.520	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	33	ASN	0	-0.042	-0.025	10.569	-0.253	-0.253	0.000	0.000	0.000	0.000
30	A	34	ASN	0	-0.084	-0.044	6.842	0.406	0.406	0.000	0.000	0.000	0.000
31	A	35	TRP	0	-0.057	-0.060	3.920	1.085	2.025	0.056	-0.174	-0.821	-0.001
32	A	36	ASP	-1	-0.841	-0.913	5.311	-2.160	-2.160	0.000	0.000	0.000	0.000
33	A	37	LEU	0	0.034	0.018	7.046	0.270	0.270	0.000	0.000	0.000	0.000
34	A	38	VAL	0	-0.045	-0.021	8.849	0.195	0.195	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.012	-0.006	11.022	0.104	0.104	0.000	0.000	0.000	0.000
36	A	40	ALA	0	0.024	0.011	10.626	0.051	0.051	0.000	0.000	0.000	0.000
37	A	41	ILE	0	-0.009	-0.005	12.491	0.035	0.035	0.000	0.000	0.000	0.000
38	A	42	ASN	0	-0.119	-0.073	14.583	0.054	0.054	0.000	0.000	0.000	0.000
39	A	43	GLY	0	0.000	0.018	15.931	0.026	0.026	0.000	0.000	0.000	0.000
40	A	44	VAL	0	-0.090	-0.032	16.523	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:MET)