FMO DATABASE

FMODB ID: 3G8ML

Calculation Name: 7DC6-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7DC6

Chain ID: B

ChEMBL ID:

UniProt ID:

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	98
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-756790.205165
FMO2-HF: Nuclear repulsion	716029.510729
FMO2-HF: Total energy	-40760.694436
FMO2-MP2: Total energy	-40878.918266

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:MET)

Summations of interaction energy for fragment #1(B: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.
-50.441	-48.71	-0.016	-0.602	-1.112	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.853 / q_NPA : 0.915

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].
3	B	3	GLN	0	-0.019	-0.005	3.864	0.777	2.424	-0.015	-0.597	-1.035
32	B	32	HIS	0	0.003	-0.015	4.574	1.724	1.808	-0.001	-0.005	-0.077
4	B	4	HIS	0	0.017	0.019	6.245	3.177	3.177	0.000	0.000	0.000
5	B	5	ALA	0	0.048	0.025	10.065	-0.132	-0.132	0.000	0.000	0.000
6	B	6	PRO	0	-0.021	-0.010	12.904	0.705	0.705	0.000	0.000	0.000
7	B	7	LYS	1	0.938	0.988	15.826	18.785	18.785	0.000	0.000	0.000
8	B	8	ILE	0	0.015	0.003	18.993	0.088	0.088	0.000	0.000	0.000
9	B	9	GLN	0	-0.002	0.006	21.825	0.170	0.170	0.000	0.000	0.000
10	B	10	VAL	0	0.017	-0.008	25.504	-0.146	-0.146	0.000	0.000	0.000
11	B	11	TYR	0	0.052	0.027	26.895	0.150	0.150	0.000	0.000	0.000
12	B	12	SER	0	0.013	-0.001	31.424	-0.110	-0.110	0.000	0.000	0.000
13	B	13	ARG	1	0.846	0.945	32.161	9.320	9.320	0.000	0.000	0.000
14	B	14	HIS	0	0.003	0.004	34.862	0.070	0.070	0.000	0.000	0.000
15	B	15	PRO	0	0.083	0.035	38.127	-0.126	-0.126	0.000	0.000	0.000
16	B	16	ALA	0	0.024	0.021	38.592	0.104	0.104	0.000	0.000	0.000
17	B	17	GLU	-1	-0.843	-0.914	40.572	-6.797	-6.797	0.000	0.000	0.000
18	B	18	ASN	0	-0.007	-0.015	43.406	-0.222	-0.222	0.000	0.000	0.000
19	B	19	GLY	0	-0.026	-0.018	44.122	0.166	0.166	0.000	0.000	0.000
20	B	20	LYS	1	0.847	0.919	43.982	7.062	7.062	0.000	0.000	0.000
21	B	21	PRO	0	-0.033	-0.025	41.713	-0.166	-0.166	0.000	0.000	0.000
22	B	22	ASN	0	-0.008	0.000	37.701	-0.090	-0.090	0.000	0.000	0.000
23	B	23	PHE	0	0.028	0.002	33.777	-0.011	-0.011	0.000	0.000	0.000
24	B	24	LEU	0	0.008	0.022	30.840	-0.014	-0.014	0.000	0.000	0.000
25	B	25	ASN	0	-0.028	-0.037	28.557	-0.113	-0.113	0.000	0.000	0.000
26	B	26	CYS	0	-0.053	-0.014	24.347	-0.192	-0.192	0.000	0.000	0.000
27	B	27	TYR	0	-0.028	0.001	21.465	-0.380	-0.380	0.000	0.000	0.000
28	B	28	VAL	0	0.040	0.017	17.496	-0.090	-0.090	0.000	0.000	0.000
29	B	29	SER	0	0.023	-0.001	17.480	-0.390	-0.390	0.000	0.000	0.000
30	B	30	GLY	0	0.017	0.002	15.030	-0.065	-0.065	0.000	0.000	0.000
31	B	31	PHE	0	0.005	0.018	12.010	-1.173	-1.173	0.000	0.000	0.000
33	B	33	PRO	0	-0.004	-0.012	5.009	-1.734	-1.734	0.000	0.000	0.000
34	B	34	PRO	0	0.040	0.015	7.492	2.157	2.157	0.000	0.000	0.000
35	B	35	GLU	-1	-0.965	-0.958	10.618	-22.260	-22.260	0.000	0.000	0.000
36	B	36	ILE	0	-0.017	-0.025	12.560	-0.852	-0.852	0.000	0.000	0.000
37	B	37	GLU	-1	-0.865	-0.897	15.342	-15.000	-15.000	0.000	0.000	0.000
38	B	38	ILE	0	0.020	-0.006	18.499	-0.065	-0.065	0.000	0.000	0.000
39	B	39	ASP	-1	-0.833	-0.899	21.460	-12.400	-12.400	0.000	0.000	0.000
40	B	40	LEU	0	0.035	0.007	24.983	0.029	0.029	0.000	0.000	0.000
41	B	41	LEU	0	-0.060	-0.025	27.078	0.104	0.104	0.000	0.000	0.000
42	B	42	LYS	1	0.927	0.965	30.416	8.241	8.241	0.000	0.000	0.000
43	B	43	ASN	0	-0.041	-0.038	34.201	0.082	0.082	0.000	0.000	0.000
44	B	44	GLY	0	0.013	0.016	31.452	0.097	0.097	0.000	0.000	0.000
45	B	45	GLU	-1	-0.931	-0.954	31.321	-9.245	-9.245	0.000	0.000	0.000
46	B	46	LYS	1	0.911	0.955	26.101	11.377	11.377	0.000	0.000	0.000
47	B	47	MET	0	-0.020	-0.002	30.667	0.248	0.248	0.000	0.000	0.000
48	B	48	LYS	1	0.916	0.963	30.134	8.444	8.444	0.000	0.000	0.000
49	B	49	ALA	0	-0.010	-0.012	28.158	0.311	0.311	0.000	0.000	0.000
50	B	50	GLU	-1	-0.872	-0.914	27.219	-11.335	-11.335	0.000	0.000	0.000
51	B	51	GLN	0	-0.054	-0.046	20.248	-0.576	-0.576	0.000	0.000	0.000
52	B	52	SER	0	-0.047	-0.030	23.648	-0.019	-0.019	0.000	0.000	0.000
53	B	53	ASP	-1	-0.882	-0.950	21.724	-13.313	-13.313	0.000	0.000	0.000
54	B	54	LEU	0	-0.045	-0.018	13.724	-0.274	-0.274	0.000	0.000	0.000
55	B	55	SER	0	0.000	0.003	17.611	-0.105	-0.105	0.000	0.000	0.000
56	B	56	PHE	0	-0.008	-0.011	13.857	-1.067	-1.067	0.000	0.000	0.000
57	B	57	SER	0	0.021	0.022	15.462	1.601	1.601	0.000	0.000	0.000
58	B	58	LYS	1	0.921	0.934	15.367	14.239	14.239	0.000	0.000	0.000
59	B	59	ASP	-1	-0.854	-0.900	13.759	-20.943	-20.943	0.000	0.000	0.000
60	B	60	TRP	0	-0.063	-0.035	10.291	-2.026	-2.026	0.000	0.000	0.000
61	B	61	THR	0	-0.073	-0.032	10.728	-1.478	-1.478	0.000	0.000	0.000
62	B	62	PHE	0	0.028	-0.007	9.046	1.526	1.526	0.000	0.000	0.000
63	B	63	TYR	0	-0.060	-0.034	13.832	0.414	0.414	0.000	0.000	0.000
64	B	64	LEU	0	0.025	0.026	17.362	-0.005	-0.005	0.000	0.000	0.000
65	B	65	LEU	0	-0.021	0.004	20.027	0.205	0.205	0.000	0.000	0.000
66	B	66	VAL	0	0.026	0.027	22.697	0.075	0.075	0.000	0.000	0.000
67	B	67	HIS	0	0.006	-0.002	25.342	0.442	0.442	0.000	0.000	0.000
68	B	68	THR	0	-0.002	-0.021	29.176	0.102	0.102	0.000	0.000	0.000
69	B	69	GLU	-1	-0.951	-0.956	32.462	-8.200	-8.200	0.000	0.000	0.000
70	B	70	PHE	0	-0.025	-0.030	35.523	-0.058	-0.058	0.000	0.000	0.000
71	B	71	THR	0	0.005	0.007	37.583	0.128	0.128	0.000	0.000	0.000
72	B	72	PRO	0	0.002	0.022	38.826	-0.014	-0.014	0.000	0.000	0.000
73	B	73	ASN	0	-0.069	-0.050	40.080	0.259	0.259	0.000	0.000	0.000
74	B	74	GLY	0	0.039	0.014	40.489	-0.182	-0.182	0.000	0.000	0.000
75	B	75	GLN	0	-0.028	-0.014	41.732	-0.026	-0.026	0.000	0.000	0.000
76	B	76	ASP	-1	-0.811	-0.892	38.066	-7.975	-7.975	0.000	0.000	0.000
77	B	77	GLU	-1	-0.860	-0.941	32.484	-9.832	-9.832	0.000	0.000	0.000
78	B	78	PHE	0	0.003	0.003	33.280	-0.112	-0.112	0.000	0.000	0.000
79	B	79	SER	0	0.018	0.002	28.749	-0.161	-0.161	0.000	0.000	0.000
80	B	81	ARG	1	0.852	0.926	22.380	12.231	12.231	0.000	0.000	0.000
81	B	82	VAL	0	0.020	0.005	17.202	-0.127	-0.127	0.000	0.000	0.000
82	B	83	LYS	1	0.825	0.900	17.058	14.832	14.832	0.000	0.000	0.000
83	B	84	HIS	0	0.066	0.026	9.212	0.508	0.508	0.000	0.000	0.000
84	B	85	VAL	0	0.032	0.026	7.632	0.532	0.532	0.000	0.000	0.000
85	B	86	THR	0	-0.060	-0.055	8.880	0.027	0.027	0.000	0.000	0.000
86	B	87	LEU	0	-0.055	-0.017	10.892	0.963	0.963	0.000	0.000	0.000
87	B	88	SER	0	-0.013	-0.014	13.990	-0.092	-0.092	0.000	0.000	0.000
88	B	89	GLU	-1	-0.943	-0.963	14.829	-13.009	-13.009	0.000	0.000	0.000
89	B	90	PRO	0	-0.051	-0.039	18.008	-0.442	-0.442	0.000	0.000	0.000
90	B	91	GLN	0	0.056	0.047	18.674	0.135	0.135	0.000	0.000	0.000
91	B	92	ILE	0	-0.004	-0.022	21.398	-0.108	-0.108	0.000	0.000	0.000
92	B	93	ILE	0	-0.016	0.002	23.131	0.174	0.174	0.000	0.000	0.000
93	B	94	LYS	1	0.921	0.958	26.198	9.251	9.251	0.000	0.000	0.000
94	B	95	TRP	0	-0.013	-0.005	30.012	0.041	0.041	0.000	0.000	0.000
95	B	96	GLU	-1	-0.861	-0.937	32.059	-8.480	-8.480	0.000	0.000	0.000
96	B	97	ARG	1	0.821	0.909	34.682	7.742	7.742	0.000	0.000	0.000
97	B	98	ASP	-1	-1.008	-1.002	37.503	-7.770	-7.770	0.000	0.000	0.000
98	B	99	ASN	-1	-0.972	-0.973	31.173	-9.754	-9.754	0.000	0.000	0.000

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