FMO DATABASE

FMODB ID: LVMJ9

Calculation Name: 1FTT-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FTT

Chain ID: A

ChEMBL ID:

UniProt ID: P23441

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	68
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-441333.013917
FMO2-HF: Nuclear repulsion	411787.025607
FMO2-HF: Total energy	-29545.98831
FMO2-MP2: Total energy	-29632.052721

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:0:MET)

Summations of interaction energy for fragment #1(A:0:MET)

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.
205.116	210.053	4.614	-3.154	-6.396	-0.003

Interaction energy analysis for fragmet #1(A:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.898 / q_NPA : 0.953

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	2	ARG	1	1.053	1.018	3.481	30.923	34.332	0.466	-1.638	-2.237	-0.012
4	A	3	LYS	1	0.997	0.994	2.392	33.504	34.401	4.144	-1.402	-3.640	0.009
5	A	4	ARG	1	1.022	1.023	4.372	19.741	19.745	-0.001	-0.006	0.004	0.000
6	A	5	ARG	1	0.866	0.911	3.608	35.584	35.987	0.006	-0.062	-0.347	0.000
10	A	9	SER	0	-0.016	-0.037	4.001	-4.171	-4.038	0.000	-0.022	-0.111	0.000
13	A	12	GLN	0	0.057	0.046	4.369	-1.684	-1.593	-0.001	-0.024	-0.065	0.000
7	A	6	VAL	0	0.037	0.044	5.201	-7.373	-7.373	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.022	0.015	7.444	-2.526	-2.526	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.008	0.006	7.032	1.253	1.253	0.000	0.000	0.000	0.000
11	A	10	GLN	0	0.105	0.056	6.072	-1.453	-1.453	0.000	0.000	0.000	0.000
12	A	11	ALA	0	0.040	0.031	5.746	2.600	2.600	0.000	0.000	0.000	0.000
14	A	13	VAL	0	-0.035	-0.015	7.775	3.245	3.245	0.000	0.000	0.000	0.000
15	A	14	TYR	0	0.067	0.038	10.982	2.382	2.382	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.842	-0.938	7.422	-36.077	-36.077	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.018	-0.010	10.574	2.016	2.016	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.875	-0.941	13.410	-17.382	-17.382	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.901	0.947	14.882	17.898	17.898	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.851	0.909	15.399	19.239	19.239	0.000	0.000	0.000	0.000
21	A	20	PHE	0	0.021	-0.005	17.266	1.244	1.244	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.942	0.972	19.445	13.708	13.708	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.036	-0.006	19.090	0.023	0.023	0.000	0.000	0.000	0.000
24	A	23	GLN	0	0.054	0.034	20.842	0.175	0.175	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.827	0.932	21.414	13.163	13.163	0.000	0.000	0.000	0.000
26	A	25	TYR	0	0.021	-0.009	21.382	-0.496	-0.496	0.000	0.000	0.000	0.000
27	A	26	LEU	0	-0.002	0.013	16.556	0.254	0.254	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.052	0.021	20.853	0.127	0.127	0.000	0.000	0.000	0.000
29	A	28	ALA	0	-0.003	-0.013	21.586	-0.646	-0.646	0.000	0.000	0.000	0.000
30	A	29	PRO	0	0.113	0.060	21.438	-0.499	-0.499	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.771	-0.877	18.073	-18.246	-18.246	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.782	0.868	17.008	13.507	13.507	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.822	-0.898	15.488	-16.944	-16.944	0.000	0.000	0.000	0.000
34	A	33	HIS	0	0.039	0.039	14.922	-2.106	-2.106	0.000	0.000	0.000	0.000
35	A	34	LEU	0	0.031	0.009	11.973	-1.399	-1.399	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.050	-0.025	11.233	-2.536	-2.536	0.000	0.000	0.000	0.000
37	A	36	SER	0	0.031	0.014	10.039	-3.891	-3.891	0.000	0.000	0.000	0.000
38	A	37	MET	0	-0.025	-0.001	10.098	-2.280	-2.280	0.000	0.000	0.000	0.000
39	A	38	ILE	0	-0.007	-0.010	7.906	-2.221	-2.221	0.000	0.000	0.000	0.000
40	A	39	HIS	1	0.815	0.924	4.810	30.259	30.259	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.055	-0.025	5.952	-5.442	-5.442	0.000	0.000	0.000	0.000
42	A	41	THR	0	0.075	0.035	8.709	1.823	1.823	0.000	0.000	0.000	0.000
43	A	42	PRO	0	0.114	0.044	12.248	-0.237	-0.237	0.000	0.000	0.000	0.000
44	A	43	THR	0	-0.009	-0.009	15.199	0.791	0.791	0.000	0.000	0.000	0.000
45	A	44	GLN	0	0.036	0.020	9.488	-1.121	-1.121	0.000	0.000	0.000	0.000
46	A	45	VAL	0	0.052	0.025	11.962	0.257	0.257	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.962	0.980	13.993	15.973	15.973	0.000	0.000	0.000	0.000
48	A	47	ILE	0	0.031	0.014	16.402	0.779	0.779	0.000	0.000	0.000	0.000
49	A	48	TRP	0	0.002	0.013	13.053	1.116	1.116	0.000	0.000	0.000	0.000
50	A	49	PHE	0	0.053	0.001	15.246	0.958	0.958	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.004	0.026	18.528	1.254	1.254	0.000	0.000	0.000	0.000
52	A	51	ASN	0	0.044	0.011	17.711	1.153	1.153	0.000	0.000	0.000	0.000
53	A	52	HIS	1	0.827	0.913	15.928	18.867	18.867	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.893	0.943	20.502	14.069	14.069	0.000	0.000	0.000	0.000
55	A	54	TYR	0	-0.043	-0.029	23.633	0.370	0.370	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.947	0.979	22.602	13.198	13.198	0.000	0.000	0.000	0.000
57	A	56	MET	0	-0.027	-0.023	24.603	0.297	0.297	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.875	0.941	26.933	10.631	10.631	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.908	0.922	27.774	11.130	11.130	0.000	0.000	0.000	0.000
60	A	59	GLN	0	-0.010	0.005	27.943	-0.127	-0.127	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.032	0.017	30.071	0.175	0.175	0.000	0.000	0.000	0.000
62	A	61	LYS	1	1.036	1.027	33.512	8.291	8.291	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.755	-0.838	31.079	-10.462	-10.462	0.000	0.000	0.000	0.000
64	A	63	LYS	1	0.858	0.936	32.419	9.970	9.970	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.052	-0.044	32.690	-0.260	-0.260	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.030	0.026	34.198	0.070	0.070	0.000	0.000	0.000	0.000
67	A	66	GLN	0	-0.093	-0.052	36.753	0.200	0.200	0.000	0.000	0.000	0.000
68	A	67	GLN	-1	-0.859	-0.919	39.321	-7.522	-7.522	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:MET)