FMO DATABASE

FMODB ID: Z717N

Calculation Name: 1KF6-C-Xray547

Preferred Name:

Target Type:

Ligand 3-letter code: FAD | SF4 | CE1 | HQO | F3S | OAA | 1PE | FES | ACT | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1KF6

Chain ID: C

ChEMBL ID:

UniProt ID: P00363

Base Structure: X-ray

Registration Date: 2025-10-03

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	130
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-926950.673729
FMO2-HF: Nuclear repulsion	876157.519393
FMO2-HF: Total energy	-50793.154335
FMO2-MP2: Total energy	-50944.640282

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:THR)

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

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.
125.948	127.535	0.03	-0.784	-0.832	-0.002

Interaction energy analysis for fragmet #1(A:1:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.915 / q_NPA : 0.948

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	3	LYS	1	1.041	1.013	3.403	34.474	36.061	0.030	-0.784	-0.832	-0.002
4	A	4	ARG	1	0.950	0.992	6.205	34.035	34.035	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.992	0.984	7.245	20.644	20.644	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.005	-0.004	9.522	1.997	1.997	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.012	0.009	12.766	0.031	0.031	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.024	0.015	15.930	0.703	0.703	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.962	0.986	18.213	13.687	13.687	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.040	0.028	21.681	0.111	0.111	0.000	0.000	0.000	0.000
11	A	11	MET	0	0.022	0.007	23.995	0.259	0.259	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.005	0.004	27.265	0.176	0.176	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.079	0.028	30.034	0.097	0.097	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.013	-0.015	33.339	0.206	0.206	0.000	0.000	0.000	0.000
15	A	15	TRP	0	0.039	0.010	31.715	0.099	0.099	0.000	0.000	0.000	0.000
16	A	16	TRP	0	0.095	0.031	33.487	0.140	0.140	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.902	0.959	36.997	7.934	7.934	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.880	0.964	33.043	9.241	9.241	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.062	0.042	36.396	0.195	0.195	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.051	0.005	38.575	0.025	0.025	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.054	0.033	39.467	0.094	0.094	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.016	0.004	33.938	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.897	0.948	39.581	7.441	7.441	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.033	0.023	42.350	0.096	0.096	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.018	0.011	39.398	0.087	0.087	0.000	0.000	0.000	0.000
26	A	26	MET	0	-0.003	-0.014	39.937	0.015	0.015	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.030	-0.005	42.959	0.086	0.086	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.901	0.941	43.138	7.202	7.202	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.859	-0.907	42.353	-7.033	-7.033	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.018	-0.008	45.711	0.067	0.067	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.057	-0.046	47.540	0.127	0.127	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.030	0.015	48.097	0.127	0.127	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.015	-0.003	48.358	0.072	0.072	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.021	-0.003	51.084	0.084	0.084	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.021	0.027	53.194	0.111	0.111	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.016	-0.014	51.472	0.085	0.085	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.031	-0.012	54.475	0.025	0.025	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.044	0.019	56.625	0.083	0.083	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.007	-0.006	57.064	0.094	0.094	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.035	-0.014	56.269	0.061	0.061	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.787	-0.887	59.693	-4.996	-4.996	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.018	-0.006	62.111	0.107	0.107	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.028	-0.007	59.651	0.080	0.080	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.031	-0.025	61.664	0.061	0.061	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.058	0.027	65.506	0.079	0.079	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.020	-0.010	66.030	0.088	0.088	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.006	-0.019	64.610	0.075	0.075	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.025	-0.003	69.205	0.068	0.068	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.009	0.008	71.350	0.072	0.072	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.863	0.929	71.838	4.298	4.298	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.043	-0.023	71.233	0.081	0.081	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.023	0.028	74.823	0.048	0.048	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.005	-0.015	76.718	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.899	-0.938	77.919	-4.041	-4.041	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.012	0.000	73.071	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	56	TRP	0	-0.018	-0.010	70.956	-0.083	-0.083	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.023	0.012	73.897	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.038	0.023	73.357	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.024	-0.007	66.132	-0.071	-0.071	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.006	-0.013	69.990	-0.060	-0.060	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.934	-0.960	71.888	-4.365	-4.365	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.023	-0.018	63.059	-0.061	-0.061	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.021	-0.021	66.129	-0.067	-0.067	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.019	-0.017	68.425	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.062	0.000	66.497	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.051	0.036	68.245	0.023	0.023	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.006	-0.033	61.833	-0.058	-0.058	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.019	0.015	62.566	-0.095	-0.095	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.048	0.034	63.605	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.022	-0.005	60.641	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.004	0.000	58.119	-0.085	-0.085	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.030	0.005	59.450	-0.169	-0.169	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.001	0.005	61.822	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.041	-0.021	55.773	-0.068	-0.068	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.015	-0.023	57.148	-0.126	-0.126	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.016	0.020	58.061	-0.056	-0.056	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.005	-0.003	57.447	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.021	-0.013	53.709	-0.091	-0.091	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.049	0.024	54.445	-0.097	-0.097	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.010	0.018	56.731	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.025	-0.009	50.231	-0.054	-0.054	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.009	0.018	50.844	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.011	-0.005	53.015	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.826	0.894	51.619	6.067	6.067	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.062	-0.056	49.122	-0.088	-0.088	0.000	0.000	0.000	0.000
86	A	86	TRP	0	0.012	0.003	48.608	-0.159	-0.159	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.020	-0.008	51.623	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.844	-0.900	50.087	-6.230	-6.230	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.061	-0.027	45.312	-0.118	-0.118	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.060	0.032	48.468	-0.085	-0.085	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.027	-0.023	50.524	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.837	0.919	45.452	6.628	6.628	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.023	0.023	46.765	-0.131	-0.131	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.012	0.010	48.065	0.024	0.024	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.051	-0.037	46.874	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.043	0.018	50.379	0.058	0.058	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.009	0.007	50.888	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.021	-0.023	54.874	0.114	0.114	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.927	0.955	58.071	5.177	5.177	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.863	-0.927	55.483	-5.624	-5.624	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.922	-0.938	53.709	-5.927	-5.927	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.884	0.939	46.926	6.760	6.760	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.012	0.003	52.349	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.027	-0.004	52.755	-0.090	-0.090	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.022	0.006	50.889	-0.102	-0.102	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.843	-0.940	53.296	-5.850	-5.850	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.003	-0.009	56.592	0.085	0.085	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.020	0.028	54.055	0.088	0.088	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.017	0.011	53.011	0.061	0.061	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.946	0.965	57.019	5.301	5.301	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.001	-0.006	60.268	0.108	0.108	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.010	0.004	55.638	0.067	0.067	0.000	0.000	0.000	0.000
113	A	113	TRP	0	0.017	0.018	57.368	0.064	0.064	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.001	0.006	61.568	0.070	0.070	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.021	0.008	62.926	0.080	0.080	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.002	-0.007	61.356	0.040	0.040	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.018	0.003	63.830	0.049	0.049	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.012	0.005	66.772	0.069	0.069	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.014	0.004	65.769	0.065	0.065	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.030	-0.027	65.830	0.027	0.027	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.005	-0.004	68.206	0.052	0.052	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.002	0.001	71.196	0.065	0.065	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.011	-0.005	67.237	0.048	0.048	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.012	-0.012	70.061	0.038	0.038	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.015	-0.002	73.029	0.053	0.053	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.015	-0.026	74.258	0.052	0.052	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.033	-0.018	73.199	0.036	0.036	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.049	-0.022	74.229	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.082	-0.035	77.627	0.025	0.025	0.000	0.000	0.000	0.000
130	A	130	TRP	-1	-0.960	-0.949	79.303	-3.864	-3.864	0.000	0.000	0.000	0.000

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