FMO DATABASE

FMODB ID: NLZVQ

Calculation Name: 2DOF-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DOF

Chain ID: A

ChEMBL ID:

UniProt ID: O14776

Base Structure: SolutionNMR

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	85
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-537786.482136
FMO2-HF: Nuclear repulsion	503451.344871
FMO2-HF: Total energy	-34335.137264
FMO2-MP2: Total energy	-34436.092418

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:881:GLY)

Summations of interaction energy for fragment #1(A:881:GLY)

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.
20.777	21.521	0	-0.255	-0.49	0

Interaction energy analysis for fragmet #1(A:881:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.868 / q_NPA : 0.920

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].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	883	SER	0	0.036	0.012	3.817	-4.400	-3.656	-0.255	-0.490
4	A	884	GLY	0	0.006	0.018	6.007	4.527	4.527	0.000	0.000
5	A	885	SER	0	-0.005	-0.001	6.831	-3.783	-3.783	0.000	0.000
6	A	886	SER	0	-0.023	-0.020	8.510	3.226	3.226	0.000	0.000
7	A	887	GLY	0	0.062	0.033	9.917	-1.444	-1.444	0.000	0.000
8	A	888	ASP	-1	-0.901	-0.954	12.622	-18.072	-18.072	0.000	0.000
9	A	889	ARG	1	0.903	0.944	8.944	28.645	28.645	0.000	0.000
10	A	890	GLU	-1	-0.862	-0.938	12.102	-22.716	-22.716	0.000	0.000
11	A	891	ARG	1	0.919	0.960	14.597	15.260	15.260	0.000	0.000
12	A	892	GLU	-1	-0.938	-0.970	17.910	-14.699	-14.699	0.000	0.000
13	A	893	GLN	0	0.010	0.007	16.215	1.227	1.227	0.000	0.000
14	A	894	HIS	1	0.905	0.950	12.825	21.264	21.264	0.000	0.000
15	A	895	LYS	1	1.024	1.023	18.416	13.397	13.397	0.000	0.000
16	A	896	ARG	1	0.914	0.971	21.451	14.315	14.315	0.000	0.000
17	A	897	GLU	-1	-0.843	-0.932	18.131	-14.994	-14.994	0.000	0.000
18	A	898	GLU	-1	-0.921	-0.962	20.119	-14.468	-14.468	0.000	0.000
19	A	899	ALA	0	0.014	0.018	22.250	0.436	0.436	0.000	0.000
20	A	900	ILE	0	0.033	0.014	22.919	0.476	0.476	0.000	0.000
21	A	901	GLN	0	-0.005	-0.012	20.534	0.722	0.722	0.000	0.000
22	A	902	ASN	0	-0.049	-0.045	24.012	0.604	0.604	0.000	0.000
23	A	903	PHE	0	0.010	0.014	26.823	0.531	0.531	0.000	0.000
24	A	904	LYS	1	0.927	0.967	23.814	13.204	13.204	0.000	0.000
25	A	905	ALA	0	-0.007	0.003	26.839	0.286	0.286	0.000	0.000
26	A	906	LEU	0	-0.010	-0.003	28.744	0.330	0.330	0.000	0.000
27	A	907	LEU	0	-0.012	-0.002	31.254	0.396	0.396	0.000	0.000
28	A	908	SER	0	-0.011	-0.006	30.888	0.399	0.399	0.000	0.000
29	A	909	ASP	-1	-0.968	-0.988	31.568	-9.781	-9.781	0.000	0.000
30	A	910	MET	0	-0.070	-0.036	34.404	0.324	0.324	0.000	0.000
31	A	911	VAL	0	-0.027	-0.013	36.259	0.318	0.318	0.000	0.000
32	A	912	ARG	1	0.979	1.007	35.475	8.577	8.577	0.000	0.000
33	A	913	SER	0	-0.051	-0.024	37.381	0.090	0.090	0.000	0.000
34	A	914	SER	0	0.039	-0.005	39.347	-0.129	-0.129	0.000	0.000
35	A	915	ASP	-1	-0.942	-0.951	40.522	-7.272	-7.272	0.000	0.000
36	A	916	VAL	0	-0.009	-0.007	41.247	0.178	0.178	0.000	0.000
37	A	917	SER	0	0.058	0.030	42.900	-0.158	-0.158	0.000	0.000
38	A	918	TRP	0	0.022	0.009	37.013	-0.137	-0.137	0.000	0.000
39	A	919	SER	0	-0.014	-0.012	41.982	-0.127	-0.127	0.000	0.000
40	A	920	ASP	-1	-0.876	-0.945	44.389	-6.888	-6.888	0.000	0.000
41	A	921	THR	0	0.025	0.034	38.461	-0.070	-0.070	0.000	0.000
42	A	922	ARG	1	0.939	0.977	39.677	7.683	7.683	0.000	0.000
43	A	923	ARG	1	0.910	0.949	40.744	6.706	6.706	0.000	0.000
44	A	924	THR	0	-0.033	-0.031	41.289	0.101	0.101	0.000	0.000
45	A	925	LEU	0	0.027	0.008	35.767	-0.053	-0.053	0.000	0.000
46	A	926	ARG	1	0.867	0.941	38.371	7.697	7.697	0.000	0.000
47	A	927	LYS	1	0.907	0.954	40.348	7.282	7.282	0.000	0.000
48	A	928	ASP	-1	-0.830	-0.912	35.150	-9.061	-9.061	0.000	0.000
49	A	929	HIS	0	0.051	0.023	35.596	-0.156	-0.156	0.000	0.000
50	A	930	ARG	1	0.919	0.957	30.844	9.941	9.941	0.000	0.000
51	A	931	TRP	0	0.012	0.007	32.130	-0.262	-0.262	0.000	0.000
52	A	932	GLU	-1	-0.886	-0.957	34.035	-8.667	-8.667	0.000	0.000
53	A	933	SER	0	-0.018	-0.010	28.882	-0.171	-0.171	0.000	0.000
54	A	934	GLY	0	0.026	0.007	29.673	-0.318	-0.318	0.000	0.000
55	A	935	SER	0	-0.097	-0.051	30.919	0.096	0.096	0.000	0.000
56	A	936	LEU	0	-0.032	-0.015	26.222	0.072	0.072	0.000	0.000
57	A	937	LEU	0	-0.058	0.001	27.227	-0.104	-0.104	0.000	0.000
58	A	938	GLU	-1	-0.887	-0.947	30.905	-9.052	-9.052	0.000	0.000
59	A	939	ARG	1	0.889	0.922	34.000	8.318	8.318	0.000	0.000
60	A	940	GLU	-1	-0.838	-0.913	35.581	-8.532	-8.532	0.000	0.000
61	A	941	GLU	-1	-0.872	-0.944	28.608	-11.030	-11.030	0.000	0.000
62	A	942	LYS	1	0.873	0.944	32.469	9.407	9.407	0.000	0.000
63	A	943	GLU	-1	-0.887	-0.941	33.773	-8.005	-8.005	0.000	0.000
64	A	944	LYS	1	0.875	0.933	32.147	9.807	9.807	0.000	0.000
65	A	945	LEU	0	0.006	0.000	27.891	-0.054	-0.054	0.000	0.000
66	A	946	PHE	0	-0.024	-0.018	31.815	-0.024	-0.024	0.000	0.000
67	A	947	ASN	0	-0.036	-0.032	35.020	0.235	0.235	0.000	0.000
68	A	948	GLU	-1	-0.792	-0.885	30.214	-10.447	-10.447	0.000	0.000
69	A	949	HIS	0	-0.057	-0.033	32.015	-0.361	-0.361	0.000	0.000
70	A	950	ILE	0	-0.023	0.003	33.104	0.065	0.065	0.000	0.000
71	A	951	GLU	-1	-0.920	-0.959	34.232	-9.102	-9.102	0.000	0.000
72	A	952	ALA	0	-0.008	0.003	31.526	0.045	0.045	0.000	0.000
73	A	953	LEU	0	-0.053	-0.025	33.523	0.016	0.016	0.000	0.000
74	A	954	THR	0	-0.068	-0.043	35.794	0.161	0.161	0.000	0.000
75	A	955	LYS	1	0.981	0.998	32.355	9.518	9.518	0.000	0.000
76	A	956	LYS	1	0.934	0.974	33.574	8.847	8.847	0.000	0.000
77	A	957	LYS	1	0.900	0.953	36.108	7.519	7.519	0.000	0.000
78	A	958	ARG	1	0.924	0.951	39.904	7.873	7.873	0.000	0.000
79	A	959	GLU	-1	-0.955	-0.963	41.575	-6.840	-6.840	0.000	0.000
80	A	960	SER	0	0.033	0.000	41.570	-0.109	-0.109	0.000	0.000
81	A	961	GLY	0	0.044	0.034	44.146	0.081	0.081	0.000	0.000
82	A	962	PRO	0	-0.020	-0.005	43.910	-0.181	-0.181	0.000	0.000
83	A	963	SER	0	0.010	0.001	40.778	0.056	0.056	0.000	0.000
84	A	964	SER	0	-0.111	-0.080	40.193	-0.228	-0.228	0.000	0.000
85	A	965	GLY	-1	-0.919	-0.928	39.835	-7.586	-7.586	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:881:GLY)