FMO DATABASE

FMODB ID: JKM29

Calculation Name: 4LFT-B-Xray547

Preferred Name:

Target Type:

Ligand Name: amino group

Ligand 3-letter code: NH2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4LFT

Chain ID: B

ChEMBL ID:

UniProt ID: C0HJD7

Base Structure: X-ray

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	67
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-410912.221522
FMO2-HF: Nuclear repulsion	380575.68176
FMO2-HF: Total energy	-30336.539763
FMO2-MP2: Total energy	-30416.711324

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(B:1:ARG)

Summations of interaction energy for fragment #1(B:1: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.
-82.688	-75.232	52.507	-24.073	-35.895	-0.259

Interaction energy analysis for fragmet #1(B:1:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.639 / q_NPA : 1.812

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	B	3	CYS	0	-0.020	-0.004	2.769	-15.605	-12.738	5.298	-2.545	-5.622	-0.015
4	B	4	ASN	0	-0.038	-0.020	4.452	6.872	6.907	-0.001	-0.026	-0.009	0.000
14	B	14	CYS	0	-0.110	-0.022	2.520	1.093	2.821	2.406	-1.166	-2.969	-0.004
15	B	15	PRO	0	0.055	0.033	4.308	-3.919	-3.779	-0.001	-0.041	-0.098	0.000
16	B	16	PRO	0	0.021	0.017	4.866	-12.192	-12.116	-0.001	-0.002	-0.073	0.000
18	B	18	GLU	-1	-0.930	-0.975	4.785	-61.626	-61.484	-0.001	-0.035	-0.105	0.000
19	B	19	ASN	0	-0.006	-0.030	2.089	-45.979	-42.025	4.751	-4.015	-4.691	-0.034
20	B	20	ILE	0	-0.030	-0.006	1.937	-27.406	-28.191	6.824	-1.999	-4.041	-0.047
21	B	22	TYR	0	-0.064	-0.072	4.695	4.090	4.145	-0.001	-0.012	-0.043	0.000
54	B	58	CYS	0	-0.034	0.015	4.465	13.121	13.364	0.000	-0.025	-0.218	0.000
55	B	59	SER	0	0.081	0.039	3.106	-1.520	-0.624	0.033	-0.258	-0.670	-0.001
56	B	60	THR	0	0.036	0.010	2.020	-26.524	-26.402	8.174	-3.145	-5.150	-0.032
57	B	61	ASP	-1	-0.734	-0.862	1.734	-192.552	-193.910	24.953	-11.760	-11.835	-0.125
58	B	62	ASN	0	-0.021	-0.002	3.006	14.256	13.597	0.073	0.956	-0.371	-0.001
5	B	5	LYS	1	0.838	0.910	6.441	62.723	62.723	0.000	0.000	0.000	0.000
6	B	6	THR	0	0.006	0.007	10.360	1.728	1.728	0.000	0.000	0.000	0.000
7	B	7	PHE	0	0.006	0.007	14.008	2.181	2.181	0.000	0.000	0.000	0.000
8	B	8	SER	0	0.004	-0.010	14.602	-2.236	-2.236	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.851	-0.914	16.583	-32.880	-32.880	0.000	0.000	0.000	0.000
10	B	10	GLN	0	-0.004	0.001	11.695	-2.164	-2.164	0.000	0.000	0.000	0.000
11	B	11	SER	0	0.058	0.031	10.333	-2.980	-2.980	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.961	0.963	6.924	49.508	49.508	0.000	0.000	0.000	0.000
13	B	13	ILE	0	-0.001	0.003	4.846	-11.230	-11.230	0.000	0.000	0.000	0.000
17	B	17	GLY	0	0.032	0.013	5.551	7.366	7.366	0.000	0.000	0.000	0.000
22	B	23	THR	0	-0.019	-0.026	8.457	-1.662	-1.662	0.000	0.000	0.000	0.000
23	B	24	LYS	1	0.849	0.930	11.574	36.169	36.169	0.000	0.000	0.000	0.000
24	B	25	THR	0	-0.031	-0.024	14.642	0.838	0.838	0.000	0.000	0.000	0.000
25	B	26	TRP	0	0.046	0.015	17.478	0.009	0.009	0.000	0.000	0.000	0.000
26	B	27	CYS	0	-0.033	0.000	21.762	-0.378	-0.378	0.000	0.000	0.000	0.000
27	B	28	ASP	-1	-0.831	-0.920	25.296	-21.851	-21.851	0.000	0.000	0.000	0.000
28	B	29	ALA	0	0.030	0.000	27.692	0.140	0.140	0.000	0.000	0.000	0.000
29	B	30	PHE	0	0.030	0.011	29.223	0.542	0.542	0.000	0.000	0.000	0.000
30	B	32	SER	0	0.003	-0.003	27.572	-0.450	-0.450	0.000	0.000	0.000	0.000
31	B	33	GLN	0	-0.024	-0.010	30.204	0.117	0.117	0.000	0.000	0.000	0.000
32	B	34	ARG	1	0.903	0.954	27.117	19.383	19.383	0.000	0.000	0.000	0.000
33	B	35	GLY	0	0.021	0.030	24.358	-0.791	-0.791	0.000	0.000	0.000	0.000
34	B	36	LYS	1	0.862	0.905	20.593	26.847	26.847	0.000	0.000	0.000	0.000
35	B	37	ARG	1	0.934	0.989	20.262	25.435	25.435	0.000	0.000	0.000	0.000
36	B	38	VAL	0	0.011	-0.009	14.889	-0.588	-0.588	0.000	0.000	0.000	0.000
37	B	39	GLU	-1	-0.801	-0.861	13.380	-35.769	-35.769	0.000	0.000	0.000	0.000
38	B	40	LEU	0	-0.053	-0.019	9.940	-1.157	-1.157	0.000	0.000	0.000	0.000
39	B	41	GLY	0	0.055	0.018	8.482	1.714	1.714	0.000	0.000	0.000	0.000
40	B	43	ALA	0	0.083	0.033	4.973	8.397	8.397	0.000	0.000	0.000	0.000
41	B	44	ALA	0	0.045	0.027	5.541	-9.217	-9.217	0.000	0.000	0.000	0.000
42	B	45	THR	0	-0.034	-0.015	8.047	1.532	1.532	0.000	0.000	0.000	0.000
43	B	46	CYS	0	-0.011	-0.015	8.563	-2.100	-2.100	0.000	0.000	0.000	0.000
44	B	47	PRO	0	0.028	0.012	9.734	3.222	3.222	0.000	0.000	0.000	0.000
45	B	48	LYS	1	0.968	0.987	12.917	34.863	34.863	0.000	0.000	0.000	0.000
46	B	49	VAL	0	-0.006	-0.005	16.167	-0.106	-0.106	0.000	0.000	0.000	0.000
47	B	50	LYS	1	0.976	0.997	18.905	23.865	23.865	0.000	0.000	0.000	0.000
48	B	51	ALA	0	0.090	0.032	22.348	-0.542	-0.542	0.000	0.000	0.000	0.000
49	B	52	GLY	0	0.011	0.007	24.604	0.503	0.503	0.000	0.000	0.000	0.000
50	B	53	VAL	0	-0.089	-0.045	18.498	-0.165	-0.165	0.000	0.000	0.000	0.000
51	B	54	GLU	-1	-0.859	-0.909	18.414	-26.861	-26.861	0.000	0.000	0.000	0.000
52	B	55	ILE	0	-0.026	-0.021	11.941	-0.971	-0.971	0.000	0.000	0.000	0.000
53	B	56	LYS	1	0.971	0.993	11.105	40.231	40.231	0.000	0.000	0.000	0.000
59	B	64	ASN	0	-0.011	-0.009	5.988	2.713	2.713	0.000	0.000	0.000	0.000
60	B	65	LYS	1	0.893	0.953	7.900	52.506	52.506	0.000	0.000	0.000	0.000
61	B	66	PHE	0	0.043	0.006	11.525	-0.228	-0.228	0.000	0.000	0.000	0.000
62	B	67	GLN	0	-0.016	0.006	14.875	-0.970	-0.970	0.000	0.000	0.000	0.000
63	B	68	PHE	0	0.004	0.002	18.342	0.732	0.732	0.000	0.000	0.000	0.000
64	B	69	GLY	0	0.025	0.017	20.992	0.521	0.521	0.000	0.000	0.000	0.000
65	B	70	LYS	1	0.939	0.963	23.735	18.497	18.497	0.000	0.000	0.000	0.000
66	B	71	PRO	0	0.022	0.000	23.755	-0.323	-0.323	0.000	0.000	0.000	0.000
67	B	72	ARG	0	0.046	0.049	24.396	-1.460	-1.460	0.000	0.000	0.000	0.000

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