FMODB ID: GRQJ1

Calculation Name: 2V3B-B-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin-adenine dinucleotide | fe (iii) ion

Ligand 3-letter code: FAD | FE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2V3B

Chain ID: B

ChEMBL ID:

UniProt ID: Q9HTK8

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

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 method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	53
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

FMO2-HF: Electronic energy	-278918.404556
FMO2-HF: Nuclear repulsion	256701.272547
FMO2-HF: Total energy	-22217.132008
FMO2-MP2: Total energy	-22277.609918

Snapshot

Snapshot

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	3	LYS	1	0.927	0.967	3.828	36.630	38.040	-0.021	-0.508	-0.880	-0.001
14	A	14	ASP	-1	-0.826	-0.939	3.812	-49.690	-49.400	0.001	-0.120	-0.171	-0.001
15	A	15	GLU	-1	-0.749	-0.849	2.212	-77.459	-76.058	7.966	-4.363	-5.005	-0.037
16	A	16	ALA	0	-0.078	-0.040	2.498	-2.108	0.741	2.456	-1.623	-3.682	-0.017
17	A	17	LEU	0	-0.033	-0.021	3.184	5.678	5.486	0.085	0.475	-0.369	-0.001
27	A	27	GLY	0	-0.036	-0.019	2.994	0.507	0.834	1.238	-0.745	-0.819	-0.002
28	A	28	THR	0	-0.054	-0.033	3.081	-5.385	-4.126	0.195	-0.444	-1.010	-0.011
29	A	29	ARG	1	0.874	0.941	4.080	35.012	35.457	0.001	-0.050	-0.397	0.000
4	A	4	TRP	0	0.008	-0.008	5.719	3.146	3.146	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.053	-0.032	9.569	0.584	0.584	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.026	0.018	12.971	0.991	0.991	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.028	-0.005	16.228	0.642	0.642	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.016	-0.016	18.848	0.779	0.779	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.069	-0.030	19.294	0.404	0.404	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.019	0.021	17.083	0.243	0.243	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.048	0.016	13.085	-1.146	-1.146	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.045	-0.025	9.076	-0.635	-0.635	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.021	0.010	6.286	1.320	1.320	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.003	0.010	6.603	2.498	2.498	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.004	-0.012	8.513	0.614	0.614	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.009	-0.005	11.481	1.325	1.325	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.972	-0.988	13.762	-14.677	-14.677	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.905	-0.922	15.049	-16.706	-16.706	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.032	-0.008	15.477	0.862	0.862	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.030	-0.029	9.496	-0.112	-0.112	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.010	-0.005	8.719	-0.582	-0.582	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.052	0.044	6.799	-1.929	-1.929	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.065	0.037	5.882	4.018	4.018	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.825	-0.899	7.993	-32.729	-32.729	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.896	-0.944	8.267	-26.756	-26.756	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.021	0.013	9.039	1.286	1.286	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.008	0.008	12.281	0.486	0.486	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.004	-0.019	16.087	-0.267	-0.267	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.945	-0.970	17.723	-14.728	-14.728	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.057	-0.026	13.981	-0.145	-0.145	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.016	-0.021	17.693	-0.099	-0.099	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.061	-0.023	16.836	-0.619	-0.619	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.020	0.011	16.168	0.988	0.988	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.859	-0.938	18.624	-15.025	-15.025	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.110	-0.053	20.604	0.396	0.396	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.010	0.012	21.556	0.471	0.471	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.014	-0.001	19.174	0.217	0.217	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.066	0.029	19.181	-0.618	-0.618	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.818	0.888	12.129	22.097	22.097	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.026	-0.006	15.413	-0.838	-0.838	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.891	-0.937	17.891	-14.582	-14.582	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.020	-0.037	12.628	-0.139	-0.139	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.949	-0.957	13.443	-19.123	-19.123	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.075	-0.034	7.693	-2.097	-2.097	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.039	-0.027	9.661	1.350	1.350	0.000	0.000	0.000	0.000
53	A	53	GLU	-2	-1.797	-1.885	6.220	-80.358	-80.358	0.000	0.000	0.000	0.000