FMO DATABASE

FMODB ID: 4Q4JN

Calculation Name: 2EQ7-C-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin-adenine dinucleotide | nicotinamide-adenine-dinucleotide

Ligand 3-letter code: FAD | NAD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EQ7

Chain ID: C

ChEMBL ID:

UniProt ID: Q5SLK5

Base Structure: X-ray

Registration Date: 2025-10-04

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	37
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-145514.582188
FMO2-HF: Nuclear repulsion	131029.505883
FMO2-HF: Total energy	-14485.076305
FMO2-MP2: Total energy	-14525.290538

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:130:LEU)

Summations of interaction energy for fragment #1(A:130: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.
-61.204	-52.242	4.914	-6.616	-7.26	-0.08

Interaction energy analysis for fragmet #1(A:130:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.803 / q_NPA : 0.908

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	132	MET	0	0.023	0.017	3.363	-9.083	-7.226	0.006	-1.012	-0.851	0.000
7	A	136	GLU	-1	-0.823	-0.926	2.027	-102.089	-97.876	3.544	-4.384	-3.373	-0.070
17	A	146	PRO	0	0.025	-0.016	2.437	-0.789	-0.313	0.481	-0.276	-0.681	-0.001
18	A	147	ALA	0	-0.047	-0.026	4.338	-1.615	-1.452	0.000	-0.022	-0.140	0.000
27	A	156	GLY	0	0.018	0.015	4.260	0.444	0.528	-0.001	-0.022	-0.061	0.000
28	A	157	ARG	1	0.899	0.947	2.641	27.006	28.343	0.826	-0.763	-1.401	-0.009
29	A	158	ILE	0	0.030	0.026	3.052	4.294	5.126	0.058	-0.137	-0.753	0.000
4	A	133	PRO	0	0.075	0.028	5.872	1.706	1.706	0.000	0.000	0.000	0.000
5	A	134	ALA	0	-0.012	-0.011	7.034	2.189	2.189	0.000	0.000	0.000	0.000
6	A	135	ALA	0	-0.032	-0.013	7.084	3.239	3.239	0.000	0.000	0.000	0.000
8	A	137	ARG	1	0.852	0.922	6.778	24.812	24.812	0.000	0.000	0.000	0.000
9	A	138	LEU	0	-0.021	-0.009	10.342	1.910	1.910	0.000	0.000	0.000	0.000
10	A	139	MET	0	-0.023	-0.007	4.934	1.102	1.102	0.000	0.000	0.000	0.000
11	A	140	GLN	0	-0.005	-0.007	8.265	3.576	3.576	0.000	0.000	0.000	0.000
12	A	141	GLU	-1	-0.873	-0.923	11.875	-17.806	-17.806	0.000	0.000	0.000	0.000
13	A	142	LYS	1	0.797	0.898	13.582	21.273	21.273	0.000	0.000	0.000	0.000
14	A	143	GLY	0	0.017	0.026	13.245	0.856	0.856	0.000	0.000	0.000	0.000
15	A	144	VAL	0	-0.027	-0.001	9.221	0.088	0.088	0.000	0.000	0.000	0.000
16	A	145	SER	0	0.034	0.014	7.922	-3.096	-3.096	0.000	0.000	0.000	0.000
19	A	148	GLU	-1	-0.865	-0.923	6.017	-18.552	-18.552	0.000	0.000	0.000	0.000
20	A	149	VAL	0	-0.056	-0.028	6.968	1.797	1.797	0.000	0.000	0.000	0.000
21	A	150	GLN	0	0.029	0.020	6.199	-2.423	-2.423	0.000	0.000	0.000	0.000
22	A	151	GLY	0	-0.031	-0.026	6.212	0.505	0.505	0.000	0.000	0.000	0.000
23	A	152	THR	0	-0.044	-0.053	7.107	1.971	1.971	0.000	0.000	0.000	0.000
24	A	153	GLY	0	0.024	0.014	8.436	1.599	1.599	0.000	0.000	0.000	0.000
25	A	154	LEU	0	-0.012	-0.011	9.359	0.773	0.773	0.000	0.000	0.000	0.000
26	A	155	GLY	0	0.020	0.009	7.701	-2.664	-2.664	0.000	0.000	0.000	0.000
30	A	159	LEU	0	0.018	0.006	5.447	-4.305	-4.305	0.000	0.000	0.000	0.000
31	A	160	LYS	1	0.968	0.956	8.907	21.078	21.078	0.000	0.000	0.000	0.000
32	A	161	GLU	-1	-0.868	-0.945	11.189	-19.440	-19.440	0.000	0.000	0.000	0.000
33	A	162	ASP	-1	-0.740	-0.835	8.807	-26.484	-26.484	0.000	0.000	0.000	0.000
34	A	163	VAL	0	0.007	-0.003	8.543	0.708	0.708	0.000	0.000	0.000	0.000
35	A	164	MET	0	-0.053	-0.014	11.000	1.174	1.174	0.000	0.000	0.000	0.000
36	A	165	ARG	1	0.821	0.921	10.629	23.038	23.038	0.000	0.000	0.000	0.000
37	A	166	HIS	0	0.022	0.021	11.970	2.004	2.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:130:LEU)