FMO DATABASE

FMODB ID: Q5VZY

Calculation Name: 5T2C-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5T2C

Chain ID: A

ChEMBL ID:

UniProt ID: P63244

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	63
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-346710.402946
FMO2-HF: Nuclear repulsion	321636.001957
FMO2-HF: Total energy	-25074.400989
FMO2-MP2: Total energy	-25147.206296

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:5:ARG)

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

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.
55.793	57.326	-0.016	-0.559	-0.958	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.798 / q_NPA : 1.881

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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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].
3	A	7	GLN	0	0.038	-0.008	3.832	2.440	3.973	-0.016	-0.559	-0.958
4	A	8	PRO	0	0.013	0.044	6.555	5.856	5.856	0.000	0.000	0.000
5	A	9	ILE	0	-0.049	-0.017	7.864	3.377	3.377	0.000	0.000	0.000
6	A	10	LYS	1	0.884	0.955	11.192	42.832	42.832	0.000	0.000	0.000
7	A	11	LEU	0	0.062	0.038	14.820	0.484	0.484	0.000	0.000	0.000
8	A	12	ALA	0	0.005	-0.011	17.843	-1.176	-1.176	0.000	0.000	0.000
9	A	13	ARG	1	0.839	0.932	19.999	22.932	22.932	0.000	0.000	0.000
10	A	14	VAL	0	-0.038	0.021	23.512	-0.264	-0.264	0.000	0.000	0.000
11	A	15	THR	0	-0.046	-0.027	25.375	0.763	0.763	0.000	0.000	0.000
12	A	16	LYS	1	0.973	0.986	27.898	19.776	19.776	0.000	0.000	0.000
13	A	17	VAL	0	0.058	0.039	27.757	-0.778	-0.778	0.000	0.000	0.000
14	A	18	LEU	0	-0.027	-0.027	26.981	0.391	0.391	0.000	0.000	0.000
15	A	19	GLY	0	0.019	0.019	29.785	0.494	0.494	0.000	0.000	0.000
16	A	20	ARG	1	0.883	0.916	29.456	19.612	19.612	0.000	0.000	0.000
17	A	21	THR	0	0.022	0.027	29.972	-0.031	-0.031	0.000	0.000	0.000
18	A	22	GLY	0	0.044	0.013	29.060	-0.907	-0.907	0.000	0.000	0.000
19	A	23	SER	0	0.026	0.026	29.341	0.498	0.498	0.000	0.000	0.000
20	A	24	GLN	0	0.040	0.018	29.989	0.049	0.049	0.000	0.000	0.000
21	A	25	GLY	0	-0.007	0.008	30.709	-0.490	-0.490	0.000	0.000	0.000
22	A	26	GLN	0	-0.007	-0.008	28.933	0.451	0.451	0.000	0.000	0.000
23	A	27	CYS	0	-0.046	-0.013	25.284	-0.565	-0.565	0.000	0.000	0.000
24	A	28	THR	0	-0.001	-0.022	25.188	1.156	1.156	0.000	0.000	0.000
25	A	29	GLN	0	0.012	0.002	24.354	-0.745	-0.745	0.000	0.000	0.000
26	A	30	VAL	0	0.043	0.027	22.831	1.103	1.103	0.000	0.000	0.000
27	A	31	ARG	1	0.893	0.929	22.708	21.281	21.281	0.000	0.000	0.000
28	A	32	VAL	0	-0.010	0.001	18.667	0.839	0.839	0.000	0.000	0.000
29	A	33	GLU	-1	-0.819	-0.887	20.957	-23.695	-23.695	0.000	0.000	0.000
30	A	34	PHE	0	0.026	-0.038	15.593	-1.621	-1.621	0.000	0.000	0.000
31	A	35	MET	0	-0.056	-0.015	19.671	-0.218	-0.218	0.000	0.000	0.000
32	A	36	ASP	-1	-0.857	-0.935	17.264	-32.393	-32.393	0.000	0.000	0.000
33	A	37	ASP	-1	-0.853	-0.904	16.967	-31.688	-31.688	0.000	0.000	0.000
34	A	38	THR	0	-0.079	-0.051	19.784	-0.273	-0.273	0.000	0.000	0.000
35	A	39	SER	0	-0.037	-0.001	18.653	0.061	0.061	0.000	0.000	0.000
36	A	40	ARG	1	0.955	0.947	13.805	36.482	36.482	0.000	0.000	0.000
37	A	41	SER	0	-0.026	-0.003	20.451	-0.062	-0.062	0.000	0.000	0.000
38	A	42	ILE	0	0.001	0.017	16.336	0.396	0.396	0.000	0.000	0.000
39	A	43	ILE	0	-0.010	-0.017	19.571	0.582	0.582	0.000	0.000	0.000
40	A	44	ARG	1	0.940	0.978	14.302	36.621	36.621	0.000	0.000	0.000
41	A	45	ASN	0	-0.022	-0.016	20.088	-0.136	-0.136	0.000	0.000	0.000
42	A	46	VAL	0	0.037	0.035	19.659	-1.670	-1.670	0.000	0.000	0.000
43	A	47	LYS	1	0.945	0.962	21.815	26.638	26.638	0.000	0.000	0.000
44	A	48	GLY	0	0.023	0.015	24.301	-0.409	-0.409	0.000	0.000	0.000
45	A	49	PRO	0	-0.008	0.002	26.927	-0.129	-0.129	0.000	0.000	0.000
46	A	50	VAL	0	0.046	0.036	24.035	-0.226	-0.226	0.000	0.000	0.000
47	A	51	ARG	1	0.821	0.910	27.241	21.119	21.119	0.000	0.000	0.000
48	A	52	GLU	-1	-0.791	-0.936	28.332	-21.987	-21.987	0.000	0.000	0.000
49	A	53	GLY	0	-0.023	-0.009	28.568	0.491	0.491	0.000	0.000	0.000
50	A	54	ASP	-1	-0.853	-0.935	26.801	-22.809	-22.809	0.000	0.000	0.000
51	A	55	VAL	0	0.009	-0.017	21.664	-0.485	-0.485	0.000	0.000	0.000
52	A	56	LEU	0	-0.051	-0.023	19.690	-0.228	-0.228	0.000	0.000	0.000
53	A	57	THR	0	0.026	0.015	15.072	-0.713	-0.713	0.000	0.000	0.000
54	A	58	LEU	0	-0.074	-0.034	13.454	0.213	0.213	0.000	0.000	0.000
55	A	59	LEU	0	0.011	-0.004	10.160	-1.349	-1.349	0.000	0.000	0.000
56	A	60	GLU	-1	-0.858	-0.939	6.890	-70.965	-70.965	0.000	0.000	0.000
57	A	61	SER	0	-0.065	-0.046	10.369	5.314	5.314	0.000	0.000	0.000
58	A	62	GLU	-1	-0.798	-0.885	9.313	-46.766	-46.766	0.000	0.000	0.000
59	A	63	ARG	1	0.877	0.934	8.137	53.615	53.615	0.000	0.000	0.000
60	A	64	GLU	-1	-0.840	-0.924	13.717	-31.217	-31.217	0.000	0.000	0.000
61	A	65	ALA	0	-0.077	-0.033	16.640	1.610	1.610	0.000	0.000	0.000
62	A	66	ARG	1	0.922	0.955	18.599	24.782	24.782	0.000	0.000	0.000
63	A	67	ARG	0	0.010	0.020	22.177	-2.470	-2.470	0.000	0.000	0.000

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