FMO DATABASE

FMODB ID: NLZ6Q

Calculation Name: 2FIF-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FIF

Chain ID: B

ChEMBL ID:

UniProt ID: O18973

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	59
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-285222.205224
FMO2-HF: Nuclear repulsion	259723.691755
FMO2-HF: Total energy	-25498.513468
FMO2-MP2: Total energy	-25570.431178

3D Structure Molmil

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:15:SER)

Summations of interaction energy for fragment #1(A:15:SER)

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.
50.139	54.122	0.054	-1.776	-2.261	-0.001

Interaction energy analysis for fragmet #1(A:15:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.912

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	A	17	LEU	0	0.031	0.037	3.516	8.492	11.122	-0.011	-1.198	-1.421	-0.002
4	A	18	LEU	0	0.006	0.001	5.405	3.057	3.142	-0.001	-0.008	-0.076	0.000
12	A	26	TYR	0	0.006	-0.004	3.064	2.626	3.894	0.066	-0.570	-0.764	0.001
5	A	19	CYS	0	-0.069	-0.010	8.166	2.684	2.684	0.000	0.000	0.000	0.000
6	A	20	LYS	1	0.992	0.989	11.571	18.417	18.417	0.000	0.000	0.000	0.000
7	A	21	LYS	1	0.826	0.890	13.977	15.471	15.471	0.000	0.000	0.000	0.000
8	A	22	GLY	0	0.037	0.028	13.983	0.772	0.772	0.000	0.000	0.000	0.000
9	A	23	CYS	0	-0.057	-0.026	14.985	-0.471	-0.471	0.000	0.000	0.000	0.000
10	A	24	GLY	0	0.048	0.028	11.810	0.639	0.639	0.000	0.000	0.000	0.000
11	A	25	TYR	0	-0.011	-0.009	10.404	-2.001	-2.001	0.000	0.000	0.000	0.000
13	A	27	GLY	0	-0.033	-0.015	8.209	3.111	3.111	0.000	0.000	0.000	0.000
14	A	28	ASN	0	-0.004	-0.006	8.638	-2.104	-2.104	0.000	0.000	0.000	0.000
15	A	29	PRO	0	0.039	0.010	9.177	1.256	1.256	0.000	0.000	0.000	0.000
16	A	30	ALA	0	0.018	0.013	12.129	1.082	1.082	0.000	0.000	0.000	0.000
17	A	31	TRP	0	-0.050	-0.022	14.139	0.519	0.519	0.000	0.000	0.000	0.000
18	A	32	GLN	0	0.036	0.010	15.614	-0.104	-0.104	0.000	0.000	0.000	0.000
19	A	33	GLY	0	0.038	0.030	11.565	-0.176	-0.176	0.000	0.000	0.000	0.000
20	A	34	PHE	0	0.012	-0.002	12.267	-1.189	-1.189	0.000	0.000	0.000	0.000
21	A	35	CYS	0	0.034	0.013	12.752	-0.060	-0.060	0.000	0.000	0.000	0.000
22	A	36	SER	0	0.023	0.006	13.920	0.952	0.952	0.000	0.000	0.000	0.000
23	A	37	LYS	1	0.927	0.957	16.847	16.122	16.122	0.000	0.000	0.000	0.000
24	A	38	CYS	0	0.074	0.024	16.961	0.329	0.329	0.000	0.000	0.000	0.000
25	A	39	TRP	0	0.028	0.024	17.428	0.328	0.328	0.000	0.000	0.000	0.000
26	A	40	ARG	1	0.965	0.982	19.276	13.712	13.712	0.000	0.000	0.000	0.000
27	A	41	GLU	-1	-0.881	-0.922	21.894	-12.726	-12.726	0.000	0.000	0.000	0.000
28	A	42	GLU	-1	-0.808	-0.906	20.802	-12.888	-12.888	0.000	0.000	0.000	0.000
29	A	43	TYR	0	-0.007	0.016	23.334	0.574	0.574	0.000	0.000	0.000	0.000
30	A	44	HIS	0	0.007	-0.002	25.088	0.432	0.432	0.000	0.000	0.000	0.000
31	A	45	LYS	1	0.868	0.927	24.274	12.738	12.738	0.000	0.000	0.000	0.000
32	A	46	ALA	0	-0.011	-0.002	26.822	0.336	0.336	0.000	0.000	0.000	0.000
33	A	47	ARG	1	0.938	0.962	28.781	10.262	10.262	0.000	0.000	0.000	0.000
34	A	48	GLN	0	-0.016	-0.014	30.993	0.043	0.043	0.000	0.000	0.000	0.000
35	A	49	LYS	1	0.892	0.965	31.663	9.679	9.679	0.000	0.000	0.000	0.000
36	A	50	GLN	0	0.011	-0.003	32.739	0.034	0.034	0.000	0.000	0.000	0.000
37	A	51	ILE	0	-0.024	-0.009	34.849	0.236	0.236	0.000	0.000	0.000	0.000
38	A	52	GLN	0	-0.035	-0.018	36.097	0.104	0.104	0.000	0.000	0.000	0.000
39	A	53	GLU	-1	-0.839	-0.936	35.533	-8.626	-8.626	0.000	0.000	0.000	0.000
40	A	54	ASP	-1	-0.858	-0.935	37.784	-7.949	-7.949	0.000	0.000	0.000	0.000
41	A	55	TRP	0	-0.030	-0.004	40.590	0.196	0.196	0.000	0.000	0.000	0.000
42	A	56	GLU	-1	-0.951	-0.982	41.501	-7.351	-7.351	0.000	0.000	0.000	0.000
43	A	57	LEU	0	-0.092	-0.040	42.781	0.168	0.168	0.000	0.000	0.000	0.000
44	A	58	ALA	0	0.028	0.010	44.694	0.156	0.156	0.000	0.000	0.000	0.000
45	A	59	GLU	-1	-0.872	-0.940	46.618	-6.071	-6.071	0.000	0.000	0.000	0.000
46	A	60	ARG	1	0.849	0.929	44.344	6.994	6.994	0.000	0.000	0.000	0.000
47	A	61	LEU	0	0.024	0.012	47.309	0.087	0.087	0.000	0.000	0.000	0.000
48	A	62	GLN	0	-0.030	-0.012	50.719	0.032	0.032	0.000	0.000	0.000	0.000
49	A	63	ARG	1	0.900	0.925	49.547	6.293	6.293	0.000	0.000	0.000	0.000
50	A	64	GLU	-1	-0.971	-0.970	52.475	-5.897	-5.897	0.000	0.000	0.000	0.000
51	A	65	GLU	-1	-0.932	-0.973	54.294	-5.559	-5.559	0.000	0.000	0.000	0.000
52	A	66	GLU	-1	-0.940	-0.963	56.650	-5.343	-5.343	0.000	0.000	0.000	0.000
53	A	67	GLU	-1	-0.961	-0.974	58.444	-5.142	-5.142	0.000	0.000	0.000	0.000
54	A	68	ALA	0	-0.019	0.003	59.002	0.111	0.111	0.000	0.000	0.000	0.000
55	A	69	PHE	0	-0.040	-0.011	60.761	0.090	0.090	0.000	0.000	0.000	0.000
56	A	70	ALA	0	0.024	0.004	62.599	0.100	0.100	0.000	0.000	0.000	0.000
57	A	71	SER	0	-0.138	-0.079	63.260	0.090	0.090	0.000	0.000	0.000	0.000
58	A	72	SER	0	-0.087	-0.036	64.954	0.067	0.067	0.000	0.000	0.000	0.000
59	A	73	GLN	-1	-0.982	-0.985	66.779	-4.595	-4.595	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:15:SER)