FMO DATABASE

FMODB ID: NZ6QQ

Calculation Name: 1FTZ-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FTZ

Chain ID: A

ChEMBL ID:

UniProt ID: P02835

Base Structure: SolutionNMR

Registration Date: 2025-09-02

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	70
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-475657.917061
FMO2-HF: Nuclear repulsion	445010.138317
FMO2-HF: Total energy	-30647.778744
FMO2-MP2: Total energy	-30737.711405

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:-1:MET)

Summations of interaction energy for fragment #1(A:-1: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.
153.861	155.606	0.094	-0.909	-0.93	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / q_NPA : 0.932

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	1	SER	0	-0.003	-0.007	3.182	-3.081	-1.336	0.094	-0.909	-0.930	-0.003
4	A	2	LYS	1	0.826	0.878	5.947	38.119	38.119	0.000	0.000	0.000	0.000
5	A	3	ARG	1	0.874	0.947	9.276	25.668	25.668	0.000	0.000	0.000	0.000
6	A	4	THR	0	0.042	0.033	11.211	0.816	0.816	0.000	0.000	0.000	0.000
7	A	5	ARG	1	1.038	1.010	14.672	19.511	19.511	0.000	0.000	0.000	0.000
8	A	6	GLN	0	0.032	0.024	16.885	1.541	1.541	0.000	0.000	0.000	0.000
9	A	7	THR	0	-0.011	0.005	17.637	-0.954	-0.954	0.000	0.000	0.000	0.000
10	A	8	TYR	0	0.111	0.041	18.974	-0.579	-0.579	0.000	0.000	0.000	0.000
11	A	9	THR	0	0.047	0.037	18.061	0.358	0.358	0.000	0.000	0.000	0.000
12	A	10	ARG	1	0.989	0.985	21.310	11.610	11.610	0.000	0.000	0.000	0.000
13	A	11	TYR	0	0.022	0.000	16.955	0.186	0.186	0.000	0.000	0.000	0.000
14	A	12	GLN	0	0.053	0.013	17.092	1.010	1.010	0.000	0.000	0.000	0.000
15	A	13	THR	0	-0.021	-0.030	20.991	0.381	0.381	0.000	0.000	0.000	0.000
16	A	14	LEU	0	-0.035	-0.008	24.268	0.533	0.533	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.832	-0.918	20.064	-15.205	-15.205	0.000	0.000	0.000	0.000
18	A	16	LEU	0	0.018	0.011	22.866	0.269	0.269	0.000	0.000	0.000	0.000
19	A	17	GLU	-1	-0.805	-0.874	25.549	-9.340	-9.340	0.000	0.000	0.000	0.000
20	A	18	LYS	1	0.913	0.966	25.222	11.792	11.792	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.722	-0.835	26.134	-11.598	-11.598	0.000	0.000	0.000	0.000
22	A	20	PHE	0	-0.049	-0.039	28.266	0.333	0.333	0.000	0.000	0.000	0.000
23	A	21	HIS	0	-0.030	-0.027	30.988	0.159	0.159	0.000	0.000	0.000	0.000
24	A	22	PHE	0	-0.018	0.021	29.720	0.277	0.277	0.000	0.000	0.000	0.000
25	A	23	ASN	0	-0.018	-0.021	29.769	0.497	0.497	0.000	0.000	0.000	0.000
26	A	24	ARG	1	1.024	1.012	31.633	7.945	7.945	0.000	0.000	0.000	0.000
27	A	25	TYR	0	0.003	0.005	32.453	-0.120	-0.120	0.000	0.000	0.000	0.000
28	A	26	ILE	0	0.044	0.037	26.083	0.077	0.077	0.000	0.000	0.000	0.000
29	A	27	THR	0	0.055	0.031	28.867	-0.168	-0.168	0.000	0.000	0.000	0.000
30	A	28	ARG	1	0.895	0.910	24.645	12.014	12.014	0.000	0.000	0.000	0.000
31	A	29	ARG	1	0.979	0.997	23.791	12.188	12.188	0.000	0.000	0.000	0.000
32	A	30	ARG	1	0.897	0.916	21.984	12.663	12.663	0.000	0.000	0.000	0.000
33	A	31	ARG	1	0.792	0.867	23.625	11.832	11.832	0.000	0.000	0.000	0.000
34	A	32	ILE	0	-0.004	-0.006	20.143	-0.458	-0.458	0.000	0.000	0.000	0.000
35	A	33	ASP	-1	-0.862	-0.918	19.522	-15.702	-15.702	0.000	0.000	0.000	0.000
36	A	34	ILE	0	-0.006	0.008	18.750	-0.888	-0.888	0.000	0.000	0.000	0.000
37	A	35	ALA	0	-0.027	-0.025	18.811	-0.660	-0.660	0.000	0.000	0.000	0.000
38	A	36	ASN	0	-0.051	-0.009	13.846	-2.054	-2.054	0.000	0.000	0.000	0.000
39	A	37	ALA	0	0.055	0.034	14.456	-1.368	-1.368	0.000	0.000	0.000	0.000
40	A	38	LEU	0	-0.017	0.002	15.115	-0.772	-0.772	0.000	0.000	0.000	0.000
41	A	39	SER	0	-0.076	-0.039	13.208	-1.387	-1.387	0.000	0.000	0.000	0.000
42	A	40	LEU	0	0.000	0.020	15.467	0.264	0.264	0.000	0.000	0.000	0.000
43	A	41	SER	0	0.015	-0.005	18.290	0.750	0.750	0.000	0.000	0.000	0.000
44	A	42	GLU	-1	-0.672	-0.809	19.738	-12.230	-12.230	0.000	0.000	0.000	0.000
45	A	43	ARG	1	0.898	0.969	22.821	13.268	13.268	0.000	0.000	0.000	0.000
46	A	44	GLN	0	-0.012	-0.028	21.656	0.783	0.783	0.000	0.000	0.000	0.000
47	A	45	ILE	0	0.071	0.045	21.149	0.713	0.713	0.000	0.000	0.000	0.000
48	A	46	LYS	1	0.915	0.972	24.989	10.481	10.481	0.000	0.000	0.000	0.000
49	A	47	ILE	0	0.008	0.001	27.314	0.415	0.415	0.000	0.000	0.000	0.000
50	A	48	TRP	0	0.032	0.025	25.895	0.571	0.571	0.000	0.000	0.000	0.000
51	A	49	PHE	0	0.019	-0.011	26.785	0.373	0.373	0.000	0.000	0.000	0.000
52	A	50	GLN	0	-0.031	-0.021	30.593	0.134	0.134	0.000	0.000	0.000	0.000
53	A	51	ASN	0	-0.019	-0.019	31.090	0.439	0.439	0.000	0.000	0.000	0.000
54	A	52	ARG	1	0.778	0.875	30.645	10.223	10.223	0.000	0.000	0.000	0.000
55	A	53	ARG	1	0.826	0.901	33.615	9.342	9.342	0.000	0.000	0.000	0.000
56	A	54	MET	0	0.088	0.082	36.952	0.217	0.217	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.839	0.914	32.636	9.435	9.435	0.000	0.000	0.000	0.000
58	A	56	SER	0	-0.020	-0.017	36.600	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.877	0.925	37.972	7.790	7.790	0.000	0.000	0.000	0.000
60	A	58	LYS	1	0.824	0.903	33.756	9.312	9.312	0.000	0.000	0.000	0.000
61	A	59	ASP	-1	-0.834	-0.931	38.241	-7.890	-7.890	0.000	0.000	0.000	0.000
62	A	60	ARG	1	0.914	0.957	40.842	7.470	7.470	0.000	0.000	0.000	0.000
63	A	61	THR	0	-0.033	-0.013	44.437	0.082	0.082	0.000	0.000	0.000	0.000
64	A	62	LEU	0	0.028	0.011	46.342	0.080	0.080	0.000	0.000	0.000	0.000
65	A	63	ASP	-1	-0.884	-0.929	49.626	-5.843	-5.843	0.000	0.000	0.000	0.000
66	A	64	SER	0	-0.032	-0.008	48.866	0.024	0.024	0.000	0.000	0.000	0.000
67	A	65	SER	0	-0.033	-0.014	49.516	-0.055	-0.055	0.000	0.000	0.000	0.000
68	A	66	PRO	0	-0.033	-0.027	46.354	-0.172	-0.172	0.000	0.000	0.000	0.000
69	A	67	GLU	-1	-0.881	-0.946	45.397	-6.894	-6.894	0.000	0.000	0.000	0.000
70	A	68	HIS	0	0.050	0.049	42.031	-0.633	-0.633	0.000	0.000	0.000	0.000

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