FMO DATABASE

FMODB ID: 6RN9Z

Calculation Name: 3O6U-D-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3O6U

Chain ID: D

ChEMBL ID:

UniProt ID: Q8XI95

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	121
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-975430.779846
FMO2-HF: Nuclear repulsion	928562.417382
FMO2-HF: Total energy	-46868.362465
FMO2-MP2: Total energy	-47004.847556

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(D:28:MET)

Summations of interaction energy for fragment #1(D:28: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.
-190.87	-184.342	13.954	-10.818	-9.664	-0.118

Interaction energy analysis for fragmet #1(D:28:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.745 / q_NPA : 0.857

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	D	30	LYS	1	0.846	0.922	3.011	55.293	58.603	1.850	-1.725	-3.435	0.004
4	D	31	ASP	-1	-0.743	-0.867	5.588	-27.981	-27.895	-0.001	-0.006	-0.079	0.000
110	D	137	GLU	-1	-0.904	-0.932	1.788	-124.488	-121.517	12.106	-9.073	-6.004	-0.122
111	D	138	GLU	-1	-0.964	-0.992	4.558	-30.472	-30.311	-0.001	-0.014	-0.146	0.000
5	D	32	GLY	0	-0.011	-0.001	8.651	0.611	0.611	0.000	0.000	0.000	0.000
6	D	33	ASP	-1	-0.844	-0.893	12.017	-18.608	-18.608	0.000	0.000	0.000	0.000
7	D	34	TYR	0	-0.004	-0.012	8.777	-0.142	-0.142	0.000	0.000	0.000	0.000
8	D	35	THR	0	-0.024	-0.030	14.358	1.610	1.610	0.000	0.000	0.000	0.000
9	D	36	VAL	0	-0.050	-0.005	15.014	-0.300	-0.300	0.000	0.000	0.000	0.000
10	D	37	GLU	-1	-0.831	-0.927	17.791	-12.135	-12.135	0.000	0.000	0.000	0.000
11	D	38	THR	0	0.028	0.028	21.460	-0.183	-0.183	0.000	0.000	0.000	0.000
12	D	39	ALA	0	-0.025	-0.026	23.593	0.449	0.449	0.000	0.000	0.000	0.000
13	D	40	LYS	1	0.871	0.932	25.190	11.126	11.126	0.000	0.000	0.000	0.000
14	D	41	ALA	0	0.014	0.009	27.737	-0.333	-0.333	0.000	0.000	0.000	0.000
15	D	42	ASP	-1	-0.814	-0.909	29.527	-10.067	-10.067	0.000	0.000	0.000	0.000
16	D	43	ASP	-1	-0.917	-0.964	31.075	-8.981	-8.981	0.000	0.000	0.000	0.000
17	D	44	HIS	0	-0.099	-0.040	33.542	0.455	0.455	0.000	0.000	0.000	0.000
18	D	45	GLY	0	-0.007	0.008	34.206	0.158	0.158	0.000	0.000	0.000	0.000
19	D	46	TYR	0	-0.040	-0.045	30.273	0.011	0.011	0.000	0.000	0.000	0.000
20	D	47	LYS	1	0.888	0.961	26.679	11.333	11.333	0.000	0.000	0.000	0.000
21	D	48	ALA	0	0.009	-0.001	23.675	0.148	0.148	0.000	0.000	0.000	0.000
22	D	49	LYS	1	0.928	0.974	21.328	13.509	13.509	0.000	0.000	0.000	0.000
23	D	50	LEU	0	-0.008	0.008	15.036	0.295	0.295	0.000	0.000	0.000	0.000
24	D	51	SER	0	-0.061	-0.041	16.967	-0.159	-0.159	0.000	0.000	0.000	0.000
25	D	52	ILE	0	-0.006	-0.011	10.285	0.397	0.397	0.000	0.000	0.000	0.000
26	D	53	LYS	1	0.854	0.933	13.731	17.345	17.345	0.000	0.000	0.000	0.000
27	D	54	VAL	0	-0.028	-0.008	7.060	-0.545	-0.545	0.000	0.000	0.000	0.000
28	D	55	SER	0	-0.027	-0.031	9.981	2.280	2.280	0.000	0.000	0.000	0.000
29	D	56	ASP	-1	-0.866	-0.911	8.834	-24.510	-24.510	0.000	0.000	0.000	0.000
30	D	57	GLY	0	-0.043	-0.018	4.819	-1.170	-1.170	0.000	0.000	0.000	0.000
31	D	58	LYS	1	0.803	0.888	5.356	21.024	21.024	0.000	0.000	0.000	0.000
32	D	59	ILE	0	-0.010	-0.007	8.161	1.195	1.195	0.000	0.000	0.000	0.000
33	D	60	THR	0	0.006	-0.004	10.530	1.333	1.333	0.000	0.000	0.000	0.000
34	D	61	GLU	-1	-0.925	-0.967	13.721	-14.729	-14.729	0.000	0.000	0.000	0.000
35	D	62	ALA	0	0.012	-0.004	14.743	-1.369	-1.369	0.000	0.000	0.000	0.000
36	D	63	LYS	1	0.918	0.971	16.813	14.101	14.101	0.000	0.000	0.000	0.000
37	D	64	TYR	0	-0.050	-0.054	19.834	-0.654	-0.654	0.000	0.000	0.000	0.000
38	D	65	ASN	0	-0.012	-0.007	21.448	0.873	0.873	0.000	0.000	0.000	0.000
39	D	66	GLU	-1	-0.676	-0.783	24.990	-11.899	-11.899	0.000	0.000	0.000	0.000
40	D	67	PHE	0	-0.032	-0.020	25.435	0.219	0.219	0.000	0.000	0.000	0.000
41	D	68	ASN	0	0.040	0.041	29.877	0.024	0.024	0.000	0.000	0.000	0.000
42	D	69	GLY	0	-0.016	-0.014	31.446	-0.075	-0.075	0.000	0.000	0.000	0.000
43	D	70	GLU	-1	-0.948	-0.963	32.462	-8.899	-8.899	0.000	0.000	0.000	0.000
44	D	71	THR	0	-0.051	-0.056	35.752	0.048	0.048	0.000	0.000	0.000	0.000
45	D	72	ASN	0	-0.057	-0.025	29.539	-0.124	-0.124	0.000	0.000	0.000	0.000
46	D	73	ALA	0	0.018	0.024	31.867	-0.221	-0.221	0.000	0.000	0.000	0.000
47	D	74	MET	0	0.021	0.007	27.910	-0.321	-0.321	0.000	0.000	0.000	0.000
48	D	75	LYS	1	0.880	0.934	29.940	10.729	10.729	0.000	0.000	0.000	0.000
49	D	76	ARG	1	0.783	0.871	23.890	12.434	12.434	0.000	0.000	0.000	0.000
50	D	77	GLU	-1	-0.966	-0.980	31.013	-9.713	-9.713	0.000	0.000	0.000	0.000
51	D	78	ASP	-1	-0.871	-0.925	33.922	-8.169	-8.169	0.000	0.000	0.000	0.000
52	D	79	LYS	1	0.891	0.944	36.293	7.484	7.484	0.000	0.000	0.000	0.000
53	D	80	ASP	-1	-0.903	-0.934	38.671	-7.452	-7.452	0.000	0.000	0.000	0.000
54	D	81	TYR	0	0.030	-0.009	32.823	-0.033	-0.033	0.000	0.000	0.000	0.000
55	D	82	ASN	0	-0.017	-0.032	33.390	-0.244	-0.244	0.000	0.000	0.000	0.000
56	D	83	GLU	-1	-0.873	-0.919	36.434	-7.445	-7.445	0.000	0.000	0.000	0.000
57	D	84	LYS	1	0.933	0.965	39.099	7.724	7.724	0.000	0.000	0.000	0.000
58	D	85	MET	0	-0.029	0.008	33.393	-0.075	-0.075	0.000	0.000	0.000	0.000
59	D	86	THR	0	0.015	0.003	36.600	-0.106	-0.106	0.000	0.000	0.000	0.000
60	D	87	GLY	0	-0.030	-0.014	37.498	0.078	0.078	0.000	0.000	0.000	0.000
61	D	88	VAL	0	-0.079	-0.034	38.232	0.121	0.121	0.000	0.000	0.000	0.000
62	D	89	SER	0	-0.036	-0.043	34.460	0.001	0.001	0.000	0.000	0.000	0.000
63	D	90	GLY	0	-0.021	0.001	35.303	-0.205	-0.205	0.000	0.000	0.000	0.000
64	D	91	ILE	0	-0.039	-0.014	29.403	-0.119	-0.119	0.000	0.000	0.000	0.000
65	D	92	GLY	0	0.076	0.043	33.096	0.104	0.104	0.000	0.000	0.000	0.000
66	D	93	PRO	0	0.003	-0.020	29.438	-0.258	-0.258	0.000	0.000	0.000	0.000
67	D	94	ALA	0	-0.003	-0.001	28.737	-0.430	-0.430	0.000	0.000	0.000	0.000
68	D	95	GLU	-1	-0.934	-0.957	29.652	-9.765	-9.765	0.000	0.000	0.000	0.000
69	D	96	TYR	0	-0.018	-0.030	26.038	-0.306	-0.306	0.000	0.000	0.000	0.000
70	D	97	GLU	-1	-0.815	-0.906	24.299	-12.315	-12.315	0.000	0.000	0.000	0.000
71	D	98	PRO	0	-0.021	-0.015	23.044	-0.721	-0.721	0.000	0.000	0.000	0.000
72	D	99	GLN	0	-0.040	-0.020	23.156	-0.424	-0.424	0.000	0.000	0.000	0.000
73	D	100	LEU	0	0.008	0.007	20.488	-0.576	-0.576	0.000	0.000	0.000	0.000
74	D	101	GLU	-1	-0.786	-0.884	18.423	-14.624	-14.624	0.000	0.000	0.000	0.000
75	D	102	LYS	1	0.895	0.945	17.480	12.257	12.257	0.000	0.000	0.000	0.000
76	D	103	ALA	0	0.029	0.021	17.814	-0.580	-0.580	0.000	0.000	0.000	0.000
77	D	104	LEU	0	-0.005	-0.002	12.011	-0.757	-0.757	0.000	0.000	0.000	0.000
78	D	105	ILE	0	-0.036	-0.021	13.120	-1.530	-1.530	0.000	0.000	0.000	0.000
79	D	106	GLU	-1	-0.931	-0.944	13.938	-17.074	-17.074	0.000	0.000	0.000	0.000
80	D	107	LYS	1	0.843	0.911	13.828	16.101	16.101	0.000	0.000	0.000	0.000
81	D	108	GLN	0	-0.072	-0.036	8.679	-4.174	-4.174	0.000	0.000	0.000	0.000
82	D	109	SER	0	-0.021	-0.011	8.513	-3.319	-3.319	0.000	0.000	0.000	0.000
83	D	110	SER	0	-0.012	-0.045	10.500	1.123	1.123	0.000	0.000	0.000	0.000
84	D	111	ASP	-1	-0.891	-0.919	13.198	-16.564	-16.564	0.000	0.000	0.000	0.000
85	D	112	ILE	0	-0.036	-0.015	15.256	0.510	0.510	0.000	0.000	0.000	0.000
86	D	113	ASP	-1	-0.845	-0.925	17.670	-14.713	-14.713	0.000	0.000	0.000	0.000
87	D	114	VAL	0	-0.031	-0.025	21.277	0.036	0.036	0.000	0.000	0.000	0.000
88	D	115	ILE	0	0.021	0.011	23.617	0.402	0.402	0.000	0.000	0.000	0.000
89	D	116	THR	0	0.011	0.001	26.324	0.167	0.167	0.000	0.000	0.000	0.000
90	D	117	GLY	0	0.020	0.010	29.983	0.087	0.087	0.000	0.000	0.000	0.000
91	D	118	ALA	0	0.029	0.015	27.719	0.149	0.149	0.000	0.000	0.000	0.000
92	D	119	THR	0	0.007	0.004	26.896	-0.493	-0.493	0.000	0.000	0.000	0.000
93	D	120	SER	0	0.018	0.009	26.092	-0.414	-0.414	0.000	0.000	0.000	0.000
94	D	121	SER	0	-0.002	-0.022	25.388	-0.289	-0.289	0.000	0.000	0.000	0.000
95	D	122	SER	0	0.008	-0.002	22.591	-0.658	-0.658	0.000	0.000	0.000	0.000
96	D	123	ASN	0	-0.008	-0.014	21.271	-1.058	-1.058	0.000	0.000	0.000	0.000
97	D	124	GLN	0	-0.038	-0.013	20.921	-0.488	-0.488	0.000	0.000	0.000	0.000
98	D	125	PHE	0	0.032	0.006	16.704	-0.723	-0.723	0.000	0.000	0.000	0.000
99	D	126	LYS	1	0.816	0.905	16.835	15.991	15.991	0.000	0.000	0.000	0.000
100	D	127	LYS	1	0.931	0.966	15.624	12.725	12.725	0.000	0.000	0.000	0.000
101	D	128	LEU	0	-0.023	-0.009	15.668	-1.075	-1.075	0.000	0.000	0.000	0.000
102	D	129	ALA	0	0.027	0.009	13.453	-1.202	-1.202	0.000	0.000	0.000	0.000
103	D	130	GLU	-1	-0.840	-0.910	11.355	-23.016	-23.016	0.000	0.000	0.000	0.000
104	D	131	LYS	1	0.811	0.917	10.619	19.541	19.541	0.000	0.000	0.000	0.000
105	D	132	VAL	0	0.008	-0.008	11.556	-1.263	-1.263	0.000	0.000	0.000	0.000
106	D	133	LEU	0	0.014	0.013	7.563	-1.813	-1.813	0.000	0.000	0.000	0.000
107	D	134	LYS	1	0.925	0.971	6.741	21.401	21.401	0.000	0.000	0.000	0.000
108	D	135	ASN	0	0.011	0.001	7.490	-2.344	-2.344	0.000	0.000	0.000	0.000
109	D	136	ALA	0	0.087	0.050	7.521	-0.166	-0.166	0.000	0.000	0.000	0.000
112	D	139	GLY	0	-0.019	0.000	7.682	2.800	2.800	0.000	0.000	0.000	0.000
113	D	140	LYS	1	0.876	0.964	8.929	23.413	23.413	0.000	0.000	0.000	0.000
114	D	141	THR	0	0.031	0.002	12.178	0.305	0.305	0.000	0.000	0.000	0.000
115	D	142	GLU	-1	-0.933	-0.961	14.360	-18.683	-18.683	0.000	0.000	0.000	0.000
116	D	143	ALA	0	-0.007	-0.006	16.387	-0.686	-0.686	0.000	0.000	0.000	0.000
117	D	144	THR	0	-0.047	-0.029	15.402	-0.027	-0.027	0.000	0.000	0.000	0.000
118	D	145	LEU	0	0.018	0.007	18.276	-0.066	-0.066	0.000	0.000	0.000	0.000
119	D	146	VAL	0	-0.044	-0.027	17.487	-0.831	-0.831	0.000	0.000	0.000	0.000
120	D	147	ASP	-1	-0.911	-0.953	20.273	-11.525	-11.525	0.000	0.000	0.000	0.000
121	D	148	LEU	-1	-0.866	-0.918	20.869	-13.514	-13.514	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:28:MET)